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 | -627.212399 |
Energy at 298.15K | |
HF Energy | -626.387360 |
Nuclear repulsion energy | 271.361718 |
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 | 3187 | 3057 | ||||
2 | A1 | 3082 | 2956 | ||||
3 | A1 | 1502 | 1440 | ||||
4 | A1 | 1412 | 1354 | ||||
5 | A1 | 1148 | 1101 | ||||
6 | A1 | 1038 | 996 | ||||
7 | A1 | 698 | 669 | ||||
8 | A1 | 481 | 462 | ||||
9 | A1 | 272 | 261 | ||||
10 | A2 | 3187 | 3057 | ||||
11 | A2 | 1490 | 1430 | ||||
12 | A2 | 978 | 938 | ||||
13 | A2 | 288 | 277 | ||||
14 | A2 | 196 | 188 | ||||
15 | B1 | 3191 | 3061 | ||||
16 | B1 | 1505 | 1444 | ||||
17 | B1 | 1337 | 1282 | ||||
18 | B1 | 1033 | 991 | ||||
19 | B1 | 362 | 347 | ||||
20 | B1 | 226 | 217 | ||||
21 | B2 | 3186 | 3056 | ||||
22 | B2 | 3080 | 2954 | ||||
23 | B2 | 1493 | 1432 | ||||
24 | B2 | 1393 | 1337 | ||||
25 | B2 | 990 | 950 | ||||
26 | B2 | 777 | 745 | ||||
27 | B2 | 446 | 428 |
A | B | C |
---|---|---|
0.14888 | 0.13809 | 0.13647 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.191 |
O2 | -1.282 | 0.000 | 0.916 |
O3 | 1.282 | 0.000 | 0.916 |
C4 | 0.000 | 1.410 | -0.917 |
C5 | 0.000 | -1.410 | -0.917 |
H6 | 0.000 | 2.300 | -0.279 |
H7 | 0.000 | -2.300 | -0.279 |
H8 | 0.904 | 1.392 | -1.534 |
H9 | -0.904 | 1.392 | -1.534 |
H10 | -0.904 | -1.392 | -1.534 |
H11 | 0.904 | -1.392 | -1.534 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4729 | 1.4729 | 1.7931 | 1.7931 | 2.3479 | 2.3479 | 2.3939 | 2.3939 | 2.3939 | 2.3939 | O2 | 1.4729 | 2.5644 | 2.6440 | 2.6440 | 2.8919 | 2.8919 | 3.5664 | 2.8429 | 2.8429 | 3.5664 | O3 | 1.4729 | 2.5644 | 2.6440 | 2.6440 | 2.8919 | 2.8919 | 2.8429 | 3.5664 | 3.5664 | 2.8429 | C4 | 1.7931 | 2.6440 | 2.6440 | 2.8198 | 1.0955 | 3.7647 | 1.0948 | 1.0948 | 3.0083 | 3.0083 | C5 | 1.7931 | 2.6440 | 2.6440 | 2.8198 | 3.7647 | 1.0955 | 3.0083 | 3.0083 | 1.0948 | 1.0948 | H6 | 2.3479 | 2.8919 | 2.8919 | 1.0955 | 3.7647 | 4.6008 | 1.7937 | 1.7937 | 4.0035 | 4.0035 | H7 | 2.3479 | 2.8919 | 2.8919 | 3.7647 | 1.0955 | 4.6008 | 4.0035 | 4.0035 | 1.7937 | 1.7937 | H8 | 2.3939 | 3.5664 | 2.8429 | 1.0948 | 3.0083 | 1.7937 | 4.0035 | 1.8085 | 3.3202 | 2.7844 | H9 | 2.3939 | 2.8429 | 3.5664 | 1.0948 | 3.0083 | 1.7937 | 4.0035 | 1.8085 | 2.7844 | 3.3202 | H10 | 2.3939 | 2.8429 | 3.5664 | 3.0083 | 1.0948 | 4.0035 | 1.7937 | 3.3202 | 2.7844 | 1.8085 | H11 | 2.3939 | 3.5664 | 2.8429 | 3.0083 | 1.0948 | 4.0035 | 1.7937 | 2.7844 | 3.3202 | 1.8085 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 106.217 | S1 | C4 | H8 | 109.603 | |
S1 | C4 | H9 | 109.603 | S1 | C5 | H7 | 106.217 | |
S1 | C5 | H10 | 109.603 | S1 | C5 | H11 | 109.603 | |
O2 | S1 | O3 | 121.042 | O2 | S1 | C4 | 107.701 | |
O2 | S1 | C5 | 107.701 | O3 | S1 | C4 | 107.701 | |
O3 | S1 | C5 | 107.701 | C4 | S1 | C5 | 103.679 | |
H6 | C4 | H8 | 109.957 | H6 | C4 | H9 | 109.957 | |
H7 | C5 | H10 | 109.957 | H7 | C5 | H11 | 109.957 | |
H8 | C4 | H9 | 111.369 | H10 | C5 | H11 | 111.369 |