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 | -626.676098 |
Energy at 298.15K | |
HF Energy | -626.115179 |
Nuclear repulsion energy | 250.498059 |
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 | 3195 | 3078 | 0.00 | |||
2 | A1 | 3068 | 2956 | 3.31 | |||
3 | A1 | 1499 | 1445 | 5.53 | |||
4 | A1 | 1402 | 1351 | 1.35 | |||
5 | A1 | 1079 | 1040 | 31.90 | |||
6 | A1 | 766 | 739 | 29.82 | |||
7 | A1 | 564 | 544 | 4.44 | |||
8 | A1 | 340 | 328 | 23.04 | |||
9 | A1 | 216 | 209 | 3.80 | |||
10 | A2 | 3189 | 3073 | 0.00 | |||
11 | A2 | 1500 | 1445 | 0.00 | |||
12 | A2 | 989 | 953 | 0.00 | |||
13 | A2 | 205 | 198 | 0.00 | |||
14 | A2 | 141 | 136 | 0.00 | |||
15 | B1 | 3191 | 3075 | 0.77 | |||
16 | B1 | 1510 | 1455 | 27.08 | |||
17 | B1 | 1079 | 1039 | 30.65 | |||
18 | B1 | 871 | 839 | 14.85 | |||
19 | B1 | 267 | 257 | 1.44 | |||
20 | B1 | 162 | 156 | 0.56 | |||
21 | B2 | 3194 | 3077 | 0.75 | |||
22 | B2 | 3067 | 2955 | 0.29 | |||
23 | B2 | 1491 | 1437 | 12.10 | |||
24 | B2 | 1378 | 1328 | 0.02 | |||
25 | B2 | 992 | 956 | 10.07 | |||
26 | B2 | 658 | 634 | 27.73 | |||
27 | B2 | 298 | 287 | 38.98 |
A | B | C |
---|---|---|
0.12308 | 0.12123 | 0.11628 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.177 |
O2 | -1.459 | 0.000 | 0.994 |
O3 | 1.459 | 0.000 | 0.994 |
C4 | 0.000 | 1.496 | -0.980 |
C5 | 0.000 | -1.496 | -0.980 |
H6 | 0.000 | 2.373 | -0.324 |
H7 | 0.000 | -2.373 | -0.324 |
H8 | 0.913 | 1.447 | -1.584 |
H9 | -0.913 | 1.447 | -1.584 |
H10 | -0.913 | -1.447 | -1.584 |
H11 | 0.913 | -1.447 | -1.584 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.6721 | 1.6721 | 1.8919 | 1.8919 | 2.4256 | 2.4256 | 2.4555 | 2.4555 | 2.4555 | 2.4555 | O2 | 1.6721 | 2.9176 | 2.8752 | 2.8752 | 3.0819 | 3.0819 | 3.7905 | 3.0063 | 3.0063 | 3.7905 | O3 | 1.6721 | 2.9176 | 2.8752 | 2.8752 | 3.0819 | 3.0819 | 3.0063 | 3.7905 | 3.7905 | 3.0063 | C4 | 1.8919 | 2.8752 | 2.8752 | 2.9927 | 1.0956 | 3.9250 | 1.0958 | 1.0958 | 3.1404 | 3.1404 | C5 | 1.8919 | 2.8752 | 2.8752 | 2.9927 | 3.9250 | 1.0956 | 3.1404 | 3.1404 | 1.0958 | 1.0958 | H6 | 2.4256 | 3.0819 | 3.0819 | 1.0956 | 3.9250 | 4.7467 | 1.8110 | 1.8110 | 4.1252 | 4.1252 | H7 | 2.4256 | 3.0819 | 3.0819 | 3.9250 | 1.0956 | 4.7467 | 4.1252 | 4.1252 | 1.8110 | 1.8110 | H8 | 2.4555 | 3.7905 | 3.0063 | 1.0958 | 3.1404 | 1.8110 | 4.1252 | 1.8269 | 3.4225 | 2.8941 | H9 | 2.4555 | 3.0063 | 3.7905 | 1.0958 | 3.1404 | 1.8110 | 4.1252 | 1.8269 | 2.8941 | 3.4225 | H10 | 2.4555 | 3.0063 | 3.7905 | 3.1404 | 1.0958 | 4.1252 | 1.8110 | 3.4225 | 2.8941 | 1.8269 | H11 | 2.4555 | 3.7905 | 3.0063 | 3.1404 | 1.0958 | 4.1252 | 1.8110 | 2.8941 | 3.4225 | 1.8269 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 105.450 | S1 | C4 | H8 | 107.537 | |
S1 | C4 | H9 | 107.537 | S1 | C5 | H7 | 105.450 | |
S1 | C5 | H10 | 107.537 | S1 | C5 | H11 | 107.537 | |
O2 | S1 | O3 | 121.490 | O2 | S1 | C4 | 107.400 | |
O2 | S1 | C5 | 107.400 | O3 | S1 | C4 | 107.400 | |
O3 | S1 | C5 | 107.400 | C4 | S1 | C5 | 104.544 | |
H6 | C4 | H8 | 111.466 | H6 | C4 | H9 | 111.466 | |
H7 | C5 | H10 | 111.466 | H7 | C5 | H11 | 111.466 | |
H8 | C4 | H9 | 112.939 | H10 | C5 | H11 | 112.939 |