Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -1034.356935 |
Energy at 298.15K | -1034.358009 |
HF Energy | -1033.693974 |
Nuclear repulsion energy | 214.693502 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3126 | 2977 | 10.99 | |||
2 | A' | 2261 | 2154 | 77.48 | |||
3 | A' | 1473 | 1403 | 1.20 | |||
4 | A' | 1303 | 1241 | 53.38 | |||
5 | A' | 1143 | 1089 | 0.27 | |||
6 | A' | 759 | 723 | 56.08 | |||
7 | A' | 634 | 604 | 21.57 | |||
8 | A' | 413 | 394 | 0.12 | |||
9 | A' | 277 | 264 | 0.77 | |||
10 | A' | 94 | 89 | 1.00 | |||
11 | A" | 3192 | 3040 | 0.85 | |||
12 | A" | 1208 | 1151 | 0.41 | |||
13 | A" | 922 | 878 | 0.32 | |||
14 | A" | 325 | 310 | 0.34 | |||
15 | A" | 181 | 173 | 6.00 |
A | B | C |
---|---|---|
0.55461 | 0.03118 | 0.02969 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.191 | 0.194 | 0.000 |
C2 | 0.000 | 0.505 | 0.000 |
C3 | -1.403 | 0.910 | 0.000 |
Cl4 | 2.786 | -0.240 | 0.000 |
Cl5 | -2.518 | -0.505 | 0.000 |
H6 | -1.640 | 1.505 | 0.895 |
H7 | -1.640 | 1.505 | -0.895 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2308 | 2.6911 | 1.6528 | 3.7742 | 3.2455 | 3.2455 | C2 | 1.2308 | 1.4605 | 2.8836 | 2.7128 | 2.1192 | 2.1192 | C3 | 2.6911 | 1.4605 | 4.3440 | 1.8013 | 1.1004 | 1.1004 | Cl4 | 1.6528 | 2.8836 | 4.3440 | 5.3104 | 4.8407 | 4.8407 | Cl5 | 3.7742 | 2.7128 | 1.8013 | 5.3104 | 2.3688 | 2.3688 | H6 | 3.2455 | 2.1192 | 1.1004 | 4.8407 | 2.3688 | 1.7900 | H7 | 3.2455 | 2.1192 | 1.1004 | 4.8407 | 2.3688 | 1.7900 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.496 | C2 | C1 | Cl4 | 179.395 | |
C2 | C3 | Cl5 | 112.117 | C2 | C3 | H6 | 110.903 | |
C2 | C3 | H7 | 110.903 | Cl5 | C3 | H6 | 106.943 | |
Cl5 | C3 | H7 | 106.943 | H6 | C3 | H7 | 108.844 |