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 | -474.805472 |
Energy at 298.15K | |
HF Energy | -474.455846 |
Nuclear repulsion energy | 109.927848 |
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 | 3126 | 2990 | 11.33 | |||
2 | A1 | 3041 | 2909 | 23.60 | |||
3 | A1 | 1574 | 1505 | 0.46 | |||
4 | A1 | 1461 | 1398 | 0.61 | |||
5 | A1 | 1109 | 1061 | 18.24 | |||
6 | A1 | 691 | 661 | 2.58 | |||
7 | A1 | 276 | 264 | 0.05 | |||
8 | A2 | 3116 | 2980 | 0.00 | |||
9 | A2 | 1550 | 1483 | 0.00 | |||
10 | A2 | 1018 | 974 | 0.00 | |||
11 | A2 | 192 | 184 | 0.00 | |||
12 | B1 | 3112 | 2976 | 31.59 | |||
13 | B1 | 1559 | 1492 | 18.92 | |||
14 | B1 | 1051 | 1005 | 8.18 | |||
15 | B1 | 190 | 181 | 1.04 | |||
16 | B2 | 3126 | 2990 | 4.98 | |||
17 | B2 | 3044 | 2911 | 21.47 | |||
18 | B2 | 1566 | 1498 | 17.59 | |||
19 | B2 | 1440 | 1377 | 1.29 | |||
20 | B2 | 978 | 935 | 0.31 | |||
21 | B2 | 742 | 710 | 0.09 |
A | B | C |
---|---|---|
0.57593 | 0.25027 | 0.18701 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.673 |
C2 | 0.000 | 1.383 | -0.521 |
C3 | 0.000 | -1.383 | -0.521 |
H4 | 0.000 | 2.317 | 0.054 |
H5 | 0.000 | -2.317 | 0.054 |
H6 | 0.897 | 1.353 | -1.153 |
H7 | -0.897 | 1.353 | -1.153 |
H8 | -0.897 | -1.353 | -1.153 |
H9 | 0.897 | -1.353 | -1.153 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.8271 | 1.8271 | 2.3986 | 2.3986 | 2.4429 | 2.4429 | 2.4429 | 2.4429 | C2 | 1.8271 | 2.7661 | 1.0969 | 3.7448 | 1.0972 | 1.0972 | 2.9480 | 2.9480 | C3 | 1.8271 | 2.7661 | 3.7448 | 1.0969 | 2.9480 | 2.9480 | 1.0972 | 1.0972 | H4 | 2.3986 | 1.0969 | 3.7448 | 4.6347 | 1.7858 | 1.7858 | 3.9665 | 3.9665 | H5 | 2.3986 | 3.7448 | 1.0969 | 4.6347 | 3.9665 | 3.9665 | 1.7858 | 1.7858 | H6 | 2.4429 | 1.0972 | 2.9480 | 1.7858 | 3.9665 | 1.7933 | 3.2467 | 2.7065 | H7 | 2.4429 | 1.0972 | 2.9480 | 1.7858 | 3.9665 | 1.7933 | 2.7065 | 3.2467 | H8 | 2.4429 | 2.9480 | 1.0972 | 3.9665 | 1.7858 | 3.2467 | 2.7065 | 1.7933 | H9 | 2.4429 | 2.9480 | 1.0972 | 3.9665 | 1.7858 | 2.7065 | 3.2467 | 1.7933 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H4 | 107.597 | S1 | C2 | H6 | 110.832 | |
S1 | C2 | H7 | 110.832 | S1 | C3 | H5 | 107.597 | |
S1 | C3 | H8 | 110.832 | S1 | C3 | H9 | 110.832 | |
C2 | S1 | C3 | 98.399 | H4 | C2 | H6 | 108.957 | |
H4 | C2 | H7 | 108.957 | H5 | C3 | H8 | 108.957 | |
H5 | C3 | H9 | 108.957 | H6 | C2 | H7 | 109.607 | |
H8 | C3 | H9 | 109.607 |