The IR Spectra, Molar Absorptivity, and Integrated Molar Absorptivity of the C₇₆-D₂ and C₈₄-D₂:22 Isomers

Table 3

Experimentally obtained vibrational frequencies (cm⁻¹) of C₈₄-D₂:22 [35, 38] and theoretically calculated values between 400 and 2000 cm⁻¹ [48–50].

IR	IR	IR	Calc.	Calc.	Calc.
1731.1	1731.6	1734.9			1726
1684.5	1686.1	1688.8	1685
1671.5	1671.8		1667	1672	1671
1650.3	1650.9		1647	1652
1645.0			1646
1635.7			1638		1636
	1634.3	1633.0		1628	1635
1615.7	1615.8		1613	1616	1612
	1601.6	1602.3			1603
1598.7			1596		1600
1558.1	1558.5	1559.8	1564	1558	1561
1541.1	1541.0	1541.6	1544	1539	1541
1518.5			1522	1520	1518
		1512.9			1512
1507.3	1506.0	1509.2	1501	1509	1500
1494.0	1491.5	1493.2	1492	1495	1490
1487.0			1486
	1464.9	1463.7	1466	1465	1464
1456.4	1454.2		1461	1453	1448
1444.1			1446		1445
1433.4			1433	1439	1438
		1403.3	1406	1403
1398.4	1399.8		1398	1395
1384.5	1384.6		1383	1384	1384
		1377.1		1376
1339.8		1342.8	1340	1340	1339
1311.6		1311.2	1308		1313
	1304.2	1303.3	1302	1307	1306
		1289.8	1290		1290
1285.0	1284.1		1287	1283
1262.8	1263.8	1262.3	1272	1265	1265
1242.3			1241	1240	1244
1220.8			1219	1221	1222
		1201.1	1207	1203	1201
1197.8			1195	1194	1196
	1186.6		1187		1185
1157.7			1158	1161	1158
		1169.7	1165	1170	1166
1138.2	1137.7		1146	1139	1141
1121.9	1122.0	1122.7	1129	1130	1133
1107.9		1104.9	1113
1094.5	1098.2		1099
1044.0			1041	1044	1038
973.2		975.5	973
938.5		937.1	941
		889.6	896	896	895
884.2			884	880	882
		1035.9			1036
	1030.5	1029.4	1029	1030	1030
842.8	842.1	843.1	843	840	846
825.8			827	826	825
	823.1		823		823
		819.9	822		822
		808.5		809	810
804.8	800.9		806		804
778.5	777.5	776.7	777	771	777
		756.1	755	756	756
745.6	743.1			744	746
		742.1	740	740
		721.9	720	721	728
711.4	711.3		713	711	709
699.3	700.0	700.0	699	698	698
634.7	632.4	633.0	633	636	631
618.5	616.3	616.8	618	619	621
	605.4				604
602.1					601
596.8		597.3		598	599
	593.5		593
574.2		575.5	575
	569.8		568	570	569
558.7		559.8	558		557
	548.2	546.6		548
544.4					545
539.9		538.5	539		537
	535.2	535.4	535	533	536
515.9	515.3	517.2	518	514	515
	501.7	503.0	507	504
499.6			501	499	499
	490.6	492.8		491	493
485.4	486.6	485.6	483	484	489
	476.0	476.8	479		476
473.3			472	474	473
462.3	463.6	461.7	461	461	459
455.1	455.7	455.3	454	454	453
451.1	451.2	450.0	451	449	449
	433.9	433.3		434
	439.8		440	439
435.7		435.5	437	438	437
412.2		412.5			413
401.7	401.0	401.9	398		400

[35].
[38].
[48].
[49].
[50].