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 | -477.448921 |
Energy at 298.15K | |
HF Energy | -476.802386 |
Nuclear repulsion energy | 111.353155 |
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 | 3189 | 2974 | 8.33 | |||
2 | A1 | 3102 | 2893 | 28.82 | |||
3 | A1 | 1522 | 1420 | 0.45 | |||
4 | A1 | 1394 | 1300 | 0.34 | |||
5 | A1 | 1067 | 996 | 10.10 | |||
6 | A1 | 727 | 678 | 2.20 | |||
7 | A1 | 268 | 250 | 0.03 | |||
8 | A2 | 3173 | 2959 | 0.00 | |||
9 | A2 | 1499 | 1398 | 0.00 | |||
10 | A2 | 970 | 905 | 0.00 | |||
11 | A2 | 178 | 166 | 0.00 | |||
12 | B1 | 3165 | 2952 | 25.29 | |||
13 | B1 | 1508 | 1406 | 14.19 | |||
14 | B1 | 1006 | 938 | 4.35 | |||
15 | B1 | 186 | 174 | 0.94 | |||
16 | B2 | 3190 | 2975 | 3.79 | |||
17 | B2 | 3106 | 2897 | 22.85 | |||
18 | B2 | 1514 | 1412 | 14.57 | |||
19 | B2 | 1370 | 1278 | 4.59 | |||
20 | B2 | 926 | 864 | 0.26 | |||
21 | B2 | 782 | 729 | 0.00 |
A | B | C |
---|---|---|
0.59044 | 0.25692 | 0.19194 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.664 |
C2 | 0.000 | 1.365 | -0.515 |
C3 | 0.000 | -1.365 | -0.515 |
H4 | 0.000 | 2.286 | 0.053 |
H5 | 0.000 | -2.286 | 0.053 |
H6 | 0.886 | 1.336 | -1.138 |
H7 | -0.886 | 1.336 | -1.138 |
H8 | -0.886 | -1.336 | -1.138 |
H9 | 0.886 | -1.336 | -1.138 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.8039 | 1.8039 | 2.3662 | 2.3662 | 2.4117 | 2.4117 | 2.4117 | 2.4117 | C2 | 1.8039 | 2.7301 | 1.0822 | 3.6950 | 1.0836 | 1.0836 | 2.9100 | 2.9100 | C3 | 1.8039 | 2.7301 | 3.6950 | 1.0822 | 2.9100 | 2.9100 | 1.0836 | 1.0836 | H4 | 2.3662 | 1.0822 | 3.6950 | 4.5720 | 1.7625 | 1.7625 | 3.9143 | 3.9143 | H5 | 2.3662 | 3.6950 | 1.0822 | 4.5720 | 3.9143 | 3.9143 | 1.7625 | 1.7625 | H6 | 2.4117 | 1.0836 | 2.9100 | 1.7625 | 3.9143 | 1.7729 | 3.2064 | 2.6717 | H7 | 2.4117 | 1.0836 | 2.9100 | 1.7625 | 3.9143 | 1.7729 | 2.6717 | 3.2064 | H8 | 2.4117 | 2.9100 | 1.0836 | 3.9143 | 1.7625 | 3.2064 | 2.6717 | 1.7729 | H9 | 2.4117 | 2.9100 | 1.0836 | 3.9143 | 1.7625 | 2.6717 | 3.2064 | 1.7729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H4 | 107.496 | S1 | C2 | H6 | 110.803 | |
S1 | C2 | H7 | 110.803 | S1 | C3 | H5 | 107.496 | |
S1 | C3 | H8 | 110.803 | S1 | C3 | H9 | 110.803 | |
C2 | S1 | C3 | 98.351 | H4 | C2 | H6 | 108.941 | |
H4 | C2 | H7 | 108.941 | H5 | C3 | H8 | 108.941 | |
H5 | C3 | H9 | 108.941 | H6 | C2 | H7 | 109.792 | |
H8 | C3 | H9 | 109.792 |