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 | -614.298366 |
Energy at 298.15K | -614.304287 |
HF Energy | -614.105188 |
Nuclear repulsion energy | 158.867197 |
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' | 3784 | 3589 | 26.89 | |||
2 | A' | 3152 | 2989 | 15.59 | |||
3 | A' | 3054 | 2896 | 37.60 | |||
4 | A' | 1579 | 1498 | 2.22 | |||
5 | A' | 1542 | 1463 | 4.57 | |||
6 | A' | 1493 | 1416 | 3.77 | |||
7 | A' | 1343 | 1273 | 0.84 | |||
8 | A' | 1261 | 1196 | 64.05 | |||
9 | A' | 1092 | 1036 | 78.76 | |||
10 | A' | 1045 | 991 | 16.67 | |||
11 | A' | 786 | 746 | 72.37 | |||
12 | A' | 394 | 374 | 2.06 | |||
13 | A' | 253 | 240 | 10.29 | |||
14 | A" | 3218 | 3052 | 8.52 | |||
15 | A" | 3096 | 2936 | 46.31 | |||
16 | A" | 1333 | 1264 | 0.07 | |||
17 | A" | 1234 | 1171 | 0.82 | |||
18 | A" | 1097 | 1040 | 3.33 | |||
19 | A" | 822 | 779 | 0.02 | |||
20 | A" | 230 | 218 | 132.33 | |||
21 | A" | 130 | 124 | 17.26 |
A | B | C |
---|---|---|
0.98226 | 0.08136 | 0.07733 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.975 | -0.557 | 0.000 |
C2 | 0.000 | 0.606 | 0.000 |
Cl3 | -1.694 | 0.003 | 0.000 |
O4 | 2.269 | 0.031 | 0.000 |
H5 | 0.806 | -1.179 | 0.888 |
H6 | 0.806 | -1.179 | -0.888 |
H7 | 0.135 | 1.221 | 0.889 |
H8 | 0.135 | 1.221 | -0.889 |
H9 | 2.922 | -0.684 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5175 | 2.7273 | 1.4217 | 1.0973 | 1.0973 | 2.1574 | 2.1574 | 1.9516 | C2 | 1.5175 | 1.7985 | 2.3407 | 2.1507 | 2.1507 | 1.0888 | 1.0888 | 3.1942 | Cl3 | 2.7273 | 1.7985 | 3.9635 | 2.9053 | 2.9053 | 2.3706 | 2.3706 | 4.6674 | O4 | 1.4217 | 2.3407 | 3.9635 | 2.0957 | 2.0957 | 2.5995 | 2.5995 | 0.9683 | H5 | 1.0973 | 2.1507 | 2.9053 | 2.0957 | 1.7768 | 2.4916 | 3.0603 | 2.3474 | H6 | 1.0973 | 2.1507 | 2.9053 | 2.0957 | 1.7768 | 3.0603 | 2.4916 | 2.3474 | H7 | 2.1574 | 1.0888 | 2.3706 | 2.5995 | 2.4916 | 3.0603 | 1.7771 | 3.4904 | H8 | 2.1574 | 1.0888 | 2.3706 | 2.5995 | 3.0603 | 2.4916 | 1.7771 | 3.4904 | H9 | 1.9516 | 3.1942 | 4.6674 | 0.9683 | 2.3474 | 2.3474 | 3.4904 | 3.4904 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.374 | C1 | C2 | H7 | 110.661 | |
C1 | C2 | H8 | 110.661 | C1 | O4 | H9 | 107.984 | |
C2 | C1 | O4 | 105.526 | C2 | C1 | H5 | 109.624 | |
C2 | C1 | H6 | 109.624 | Cl3 | C2 | H7 | 107.836 | |
Cl3 | C2 | H8 | 107.836 | O4 | C1 | H5 | 111.959 | |
O4 | C1 | H6 | 111.959 | H5 | C1 | H6 | 108.113 | |
H7 | C2 | H8 | 109.383 |