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 | -613.606388 |
Energy at 298.15K | -613.612372 |
HF Energy | -612.975809 |
Nuclear repulsion energy | 159.118120 |
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' | 3782 | 3592 | 25.78 | |||
2 | A' | 3142 | 2985 | 15.05 | |||
3 | A' | 3049 | 2896 | 33.79 | |||
4 | A' | 1585 | 1505 | 1.87 | |||
5 | A' | 1547 | 1469 | 5.48 | |||
6 | A' | 1505 | 1429 | 3.24 | |||
7 | A' | 1359 | 1291 | 0.65 | |||
8 | A' | 1273 | 1209 | 67.35 | |||
9 | A' | 1115 | 1059 | 76.41 | |||
10 | A' | 1065 | 1011 | 9.53 | |||
11 | A' | 813 | 772 | 66.10 | |||
12 | A' | 401 | 381 | 2.83 | |||
13 | A' | 258 | 245 | 10.46 | |||
14 | A" | 3206 | 3045 | 8.68 | |||
15 | A" | 3091 | 2935 | 42.49 | |||
16 | A" | 1339 | 1272 | 0.08 | |||
17 | A" | 1244 | 1182 | 0.88 | |||
18 | A" | 1110 | 1054 | 3.35 | |||
19 | A" | 825 | 784 | 0.00 | |||
20 | A" | 244 | 232 | 139.70 | |||
21 | A" | 135 | 128 | 15.30 |
A | B | C |
---|---|---|
0.98236 | 0.08176 | 0.07770 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.966 | -0.565 | 0.000 |
C2 | 0.000 | 0.603 | 0.000 |
Cl3 | -1.689 | 0.016 | 0.000 |
O4 | 2.265 | 0.017 | 0.000 |
H5 | 0.797 | -1.188 | 0.891 |
H6 | 0.797 | -1.188 | -0.891 |
H7 | 0.147 | 1.218 | 0.890 |
H8 | 0.147 | 1.218 | -0.890 |
H9 | 2.917 | -0.701 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5163 | 2.7184 | 1.4232 | 1.0999 | 1.0999 | 2.1551 | 2.1551 | 1.9559 | C2 | 1.5163 | 1.7885 | 2.3391 | 2.1535 | 2.1535 | 1.0917 | 1.0917 | 3.1956 | Cl3 | 2.7184 | 1.7885 | 3.9539 | 2.9028 | 2.9028 | 2.3682 | 2.3682 | 4.6622 | O4 | 1.4232 | 2.3391 | 3.9539 | 2.0975 | 2.0975 | 2.5921 | 2.5921 | 0.9706 | H5 | 1.0999 | 2.1535 | 2.9028 | 2.0975 | 1.7818 | 2.4924 | 3.0633 | 2.3507 | H6 | 1.0999 | 2.1535 | 2.9028 | 2.0975 | 1.7818 | 3.0633 | 2.4924 | 2.3507 | H7 | 2.1551 | 1.0917 | 2.3682 | 2.5921 | 2.4924 | 3.0633 | 1.7800 | 3.4858 | H8 | 2.1551 | 1.0917 | 2.3682 | 2.5921 | 3.0633 | 2.4924 | 1.7800 | 3.4858 | H9 | 1.9559 | 3.1956 | 4.6622 | 0.9706 | 2.3507 | 2.3507 | 3.4858 | 3.4858 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.417 | C1 | C2 | H7 | 110.390 | |
C1 | C2 | H8 | 110.390 | C1 | O4 | H9 | 108.098 | |
C2 | C1 | O4 | 105.413 | C2 | C1 | H5 | 109.776 | |
C2 | C1 | H6 | 109.776 | Cl3 | C2 | H7 | 108.177 | |
Cl3 | C2 | H8 | 108.177 | O4 | C1 | H5 | 111.831 | |
O4 | C1 | H6 | 111.831 | H5 | C1 | H6 | 108.186 | |
H7 | C2 | H8 | 109.228 |