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 | -535.281026 |
Energy at 298.15K | -535.284671 |
HF Energy | -534.986673 |
Nuclear repulsion energy | 93.251650 |
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' | 3213 | 3056 | 3.81 | |||
2 | A' | 3156 | 3002 | 9.70 | |||
3 | A' | 1580 | 1503 | 4.11 | |||
4 | A' | 1554 | 1478 | 1.81 | |||
5 | A' | 1335 | 1270 | 15.81 | |||
6 | A' | 1060 | 1008 | 7.23 | |||
7 | A' | 665 | 632 | 111.28 | |||
8 | A' | 586 | 558 | 5.42 | |||
9 | A' | 320 | 304 | 12.44 | |||
10 | A" | 3327 | 3165 | 5.05 | |||
11 | A" | 3220 | 3063 | 2.00 | |||
12 | A" | 1334 | 1269 | 0.10 | |||
13 | A" | 1118 | 1064 | 0.61 | |||
14 | A" | 822 | 782 | 3.14 | |||
15 | A" | 225 | 214 | 1.75 |
A | B | C |
---|---|---|
1.07022 | 0.18763 | 0.17047 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.486 | 0.821 | 0.000 |
C2 | 0.000 | 0.882 | 0.000 |
Cl3 | 0.715 | -0.839 | 0.000 |
H4 | -2.017 | 0.664 | 0.930 |
H5 | -2.017 | 0.664 | -0.930 |
H6 | 0.401 | 1.356 | -0.894 |
H7 | 0.401 | 1.356 | 0.894 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4872 | 2.7564 | 1.0822 | 1.0822 | 2.1555 | 2.1555 | C2 | 1.4872 | 1.8630 | 2.2316 | 2.2316 | 1.0891 | 1.0891 | Cl3 | 2.7564 | 1.8630 | 3.2535 | 3.2535 | 2.3911 | 2.3911 | H4 | 1.0822 | 2.2316 | 3.2535 | 1.8596 | 3.1069 | 2.5152 | H5 | 1.0822 | 2.2316 | 3.2535 | 1.8596 | 2.5152 | 3.1069 | H6 | 2.1555 | 1.0891 | 2.3911 | 3.1069 | 2.5152 | 1.7889 | H7 | 2.1555 | 1.0891 | 2.3911 | 2.5152 | 3.1069 | 1.7889 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.226 | C1 | C2 | H6 | 112.669 | |
C1 | C2 | H7 | 112.669 | C2 | C1 | H4 | 119.751 | |
C2 | C1 | H5 | 119.751 | Cl3 | C2 | H6 | 105.153 | |
Cl3 | C2 | H7 | 105.153 | H4 | C1 | H5 | 118.441 |