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All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-1147.810378
Energy at 298.15K-1147.814401
HF Energy-1147.810378
Nuclear repulsion energy450.662426
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at LSDA/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3159 3100 0.00      
2 Ag 1632 1601 0.00      
3 Ag 1162 1140 0.00      
4 Ag 1125 1104 0.00      
5 Ag 757 743 0.00      
6 Ag 330 324 0.00      
7 Au 915 898 0.00      
8 Au 411 403 0.00      
9 B1g 791 777 0.00      
10 B1u 3146 3087 0.65      
11 B1u 1484 1456 129.80      
12 B1u 1094 1074 85.17      
13 B1u 996 977 55.01      
14 B1u 557 547 32.01      
15 B2g 916 899 0.00      
16 B2g 684 672 0.00      
17 B2g 293 288 0.00      
18 B2u 3158 3099 0.01      
19 B2u 1432 1405 3.47      
20 B2u 1390 1364 1.52      
21 B2u 1096 1075 8.77      
22 B2u 219 215 1.01      
23 B3g 3147 3088 0.00      
24 B3g 1625 1594 0.00      
25 B3g 1261 1237 0.00      
26 B3g 621 609 0.00      
27 B3g 348 342 0.00      
28 B3u 795 780 57.24      
29 B3u 479 470 14.95      
30 B3u 101 99 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 17560.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 17232.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at LSDA/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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