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 | -1034.334935 |
Energy at 298.15K | -1034.335761 |
HF Energy | -1033.646996 |
Nuclear repulsion energy | 216.088974 |
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' | 3173 | 2965 | 10.86 | |||
2 | A' | 2297 | 2147 | 74.80 | |||
3 | A' | 1529 | 1429 | 0.34 | |||
4 | A' | 1361 | 1271 | 62.91 | |||
5 | A' | 1152 | 1076 | 0.18 | |||
6 | A' | 766 | 716 | 58.76 | |||
7 | A' | 639 | 597 | 21.24 | |||
8 | A' | 375 | 350 | 0.49 | |||
9 | A' | 237 | 221 | 0.24 | |||
10 | A' | 93 | 87 | 1.11 | |||
11 | A" | 3238 | 3026 | 1.36 | |||
12 | A" | 1247 | 1165 | 0.34 | |||
13 | A" | 948 | 886 | 0.38 | |||
14 | A" | 205 | 192 | 0.20 | |||
15 | A" | 178 | 166 | 5.44 |
A | B | C |
---|---|---|
0.57503 | 0.03142 | 0.02996 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.189 | 0.214 | 0.000 |
C2 | 0.000 | 0.480 | 0.000 |
C3 | -1.393 | 0.884 | 0.000 |
Cl4 | 2.773 | -0.214 | 0.000 |
Cl5 | -2.510 | -0.516 | 0.000 |
H6 | -1.624 | 1.474 | 0.883 |
H7 | -1.624 | 1.474 | -0.883 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2180 | 2.6672 | 1.6416 | 3.7702 | 3.2060 | 3.2060 | C2 | 1.2180 | 1.4505 | 2.8590 | 2.7007 | 2.0989 | 2.0989 | C3 | 2.6672 | 1.4505 | 4.3088 | 1.7916 | 1.0866 | 1.0866 | Cl4 | 1.6416 | 2.8590 | 4.3088 | 5.2923 | 4.7924 | 4.7924 | Cl5 | 3.7702 | 2.7007 | 1.7916 | 5.2923 | 2.3505 | 2.3505 | H6 | 3.2060 | 2.0989 | 1.0866 | 4.7924 | 2.3505 | 1.7662 | H7 | 3.2060 | 2.0989 | 1.0866 | 4.7924 | 2.3505 | 1.7662 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 176.433 | C2 | C1 | Cl4 | 177.513 | |
C2 | C3 | Cl5 | 112.393 | C2 | C3 | H6 | 110.828 | |
C2 | C3 | H7 | 110.828 | Cl5 | C3 | H6 | 106.935 | |
Cl5 | C3 | H7 | 106.935 | H6 | C3 | H7 | 108.728 |