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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -477.272509 |
Energy at 298.15K | |
HF Energy | -476.780611 |
Nuclear repulsion energy | 110.753497 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3160 | 3160 | 15.21 | |||
2 | A1 | 3060 | 3060 | 37.24 | |||
3 | A1 | 1509 | 1509 | 0.00 | |||
4 | A1 | 1419 | 1419 | 3.32 | |||
5 | A1 | 1077 | 1077 | 17.68 | |||
6 | A1 | 727 | 727 | 2.60 | |||
7 | A1 | 275 | 275 | 0.00 | |||
8 | A2 | 3143 | 3143 | 0.00 | |||
9 | A2 | 1473 | 1473 | 0.00 | |||
10 | A2 | 981 | 981 | 0.00 | |||
11 | A2 | 160 | 160 | 0.00 | |||
12 | B1 | 3137 | 3137 | 39.74 | |||
13 | B1 | 1483 | 1483 | 13.08 | |||
14 | B1 | 1025 | 1025 | 11.20 | |||
15 | B1 | 186 | 186 | 0.84 | |||
16 | B2 | 3160 | 3160 | 7.16 | |||
17 | B2 | 3062 | 3062 | 29.82 | |||
18 | B2 | 1498 | 1498 | 15.13 | |||
19 | B2 | 1393 | 1393 | 5.94 | |||
20 | B2 | 937 | 937 | 0.00 | |||
21 | B2 | 780 | 780 | 0.01 |
A | B | C |
---|---|---|
0.58490 | 0.25442 | 0.19020 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.667 |
C2 | 0.000 | 1.370 | -0.516 |
C3 | 0.000 | -1.370 | -0.516 |
H4 | 0.000 | 2.300 | 0.058 |
H5 | 0.000 | -2.300 | 0.058 |
H6 | 0.894 | 1.349 | -1.147 |
H7 | -0.894 | 1.349 | -1.147 |
H8 | -0.894 | -1.349 | -1.147 |
H9 | 0.894 | -1.349 | -1.147 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.8100 | 1.8100 | 2.3793 | 2.3793 | 2.4303 | 2.4303 | 2.4303 | 2.4303 | C2 | 1.8100 | 2.7398 | 1.0932 | 3.7146 | 1.0943 | 1.0943 | 2.9305 | 2.9305 | C3 | 1.8100 | 2.7398 | 3.7146 | 1.0932 | 2.9305 | 2.9305 | 1.0943 | 1.0943 | H4 | 2.3793 | 1.0932 | 3.7146 | 4.6002 | 1.7764 | 1.7764 | 3.9452 | 3.9452 | H5 | 2.3793 | 3.7146 | 1.0932 | 4.6002 | 3.9452 | 3.9452 | 1.7764 | 1.7764 | H6 | 2.4303 | 1.0943 | 2.9305 | 1.7764 | 3.9452 | 1.7887 | 3.2366 | 2.6974 | H7 | 2.4303 | 1.0943 | 2.9305 | 1.7764 | 3.9452 | 1.7887 | 2.6974 | 3.2366 | H8 | 2.4303 | 2.9305 | 1.0943 | 3.9452 | 1.7764 | 3.2366 | 2.6974 | 1.7887 | H9 | 2.4303 | 2.9305 | 1.0943 | 3.9452 | 1.7764 | 2.6974 | 3.2366 | 1.7887 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H4 | 107.500 | S1 | C2 | H6 | 111.206 | |
S1 | C2 | H7 | 111.206 | S1 | C3 | H5 | 107.500 | |
S1 | C3 | H8 | 111.206 | S1 | C3 | H9 | 111.206 | |
C2 | S1 | C3 | 98.377 | H4 | C2 | H6 | 108.602 | |
H4 | C2 | H7 | 108.602 | H5 | C3 | H8 | 108.602 | |
H5 | C3 | H9 | 108.602 | H6 | C2 | H7 | 109.630 | |
H8 | C3 | H9 | 109.630 |