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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -537.904566 |
Energy at 298.15K | -537.908198 |
HF Energy | -537.499204 |
Nuclear repulsion energy | 94.049312 |
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' | 3196 | 3018 | 4.90 | |||
2 | A' | 3137 | 2962 | 16.46 | |||
3 | A' | 1546 | 1460 | 1.00 | |||
4 | A' | 1509 | 1425 | 2.43 | |||
5 | A' | 1325 | 1252 | 22.04 | |||
6 | A' | 1115 | 1053 | 7.29 | |||
7 | A' | 689 | 650 | 99.32 | |||
8 | A' | 603 | 570 | 3.48 | |||
9 | A' | 316 | 298 | 10.99 | |||
10 | A" | 3302 | 3118 | 7.51 | |||
11 | A" | 3198 | 3020 | 5.23 | |||
12 | A" | 1302 | 1230 | 0.03 | |||
13 | A" | 1109 | 1047 | 1.12 | |||
14 | A" | 801 | 757 | 1.56 | |||
15 | A" | 214 | 202 | 1.72 |
A | B | C |
---|---|---|
1.09690 | 0.19059 | 0.17357 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.477 | 0.815 | 0.000 |
C2 | 0.000 | 0.859 | 0.000 |
Cl3 | 0.711 | -0.828 | 0.000 |
H4 | -2.017 | 0.669 | 0.931 |
H5 | -2.017 | 0.669 | -0.931 |
H6 | 0.400 | 1.346 | -0.892 |
H7 | 0.400 | 1.346 | 0.892 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4774 | 2.7360 | 1.0859 | 1.0859 | 2.1450 | 2.1450 | C2 | 1.4774 | 1.8311 | 2.2292 | 2.2292 | 1.0918 | 1.0918 | Cl3 | 2.7360 | 1.8311 | 3.2479 | 3.2479 | 2.3698 | 2.3698 | H4 | 1.0859 | 2.2292 | 3.2479 | 1.8616 | 3.1019 | 2.5103 | H5 | 1.0859 | 2.2292 | 3.2479 | 1.8616 | 2.5103 | 3.1019 | H6 | 2.1450 | 1.0918 | 2.3698 | 3.1019 | 2.5103 | 1.7834 | H7 | 2.1450 | 1.0918 | 2.3698 | 2.5103 | 3.1019 | 1.7834 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 111.124 | C1 | C2 | H6 | 112.342 | |
C1 | C2 | H7 | 112.342 | C2 | C1 | H4 | 120.071 | |
C2 | C1 | H5 | 120.071 | Cl3 | C2 | H6 | 105.540 | |
Cl3 | C2 | H7 | 105.540 | H4 | C1 | H5 | 118.004 |