Journal of Atomic and Molecular Physics / 2011 / Article / Tab 3

Research Article

Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using ab initio HF and Density Functional Theory (B3LYP) Calculations

Table 3

Comparative values of IR intensity and Raman activity between HF/6-31+G (d, p), B3LYP/6-31+G (d, p), and B3LYP/6-311++G (d, p) of 1-bromo-2-chlorobenzene.

S. no.Observed frequency (cm−1) Calculated with HF/6-31+G (d, p) Calculated with B3LYP/6-31+G (d, p) Calculated with B3LYP/6-311++G (d, p)
IR
intensity (Ai)
Raman
activity (I)
IR
intensity (Ai)
Raman
activity (I)
IR
activity (I)
Raman
intensity (Ai)

130705.51234.744.11280.353.34241.41
230603.8423.153.0429.112.5562.85
330558.89104.637.76121.316.52114.39
430301.7149.571.5653.971.3250.37
516009.5428.5511.0926.9310.3723.82
615704.7210.624.5511.424.38511.71
7146059.392.8953.841.9555.741.80
8144023.590.0719.830.0820.070.06
912605.370.200.569.050.569.31
1011700.731.964.530.154.370.09
11113017.336.720.040.540.075.27
12111012.725.383.812.103.902.33
1311053.3016.0733.3918.733.6316.32
1410400.021.080.031.3213.0942.11
15103012.9636.8012.1042.0441.752.78
16101036.937.6140.702.290.030.09
179701.780.180.010.321.340.07
189400.320.701.360.270.000.04
198600.030.470.020.1568.520.00
2076084.390.6266.420.3421.661.43
2172017.540.7918.951.430.330.49
2265013.159.1712.707.4412.977.01
235600.000.030.020.040.040.28
244607.970.027.320.046.0813.53
254405.3815.456.0113.694.780.07
263800.644.540.663.690.074.05
272800.483.240.662.500.742.65
282401.450.801.410.951.500.62
291700.151.080.191.240.151.44
301400.042.190.042.590.082.24

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