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 | -627.703572 |
Energy at 298.15K | |
HF Energy | -626.549455 |
Nuclear repulsion energy | 274.972867 |
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 | 3203 | 3048 | 0.00 | |||
2 | A1 | 3107 | 2956 | 1.21 | |||
3 | A1 | 1489 | 1416 | 3.52 | |||
4 | A1 | 1362 | 1296 | 22.22 | |||
5 | A1 | 1170 | 1114 | 150.27 | |||
6 | A1 | 1019 | 969 | 1.04 | |||
7 | A1 | 711 | 676 | 8.92 | |||
8 | A1 | 480 | 457 | 24.02 | |||
9 | A1 | 272 | 258 | 2.31 | |||
10 | A2 | 3211 | 3055 | 0.00 | |||
11 | A2 | 1474 | 1402 | 0.00 | |||
12 | A2 | 939 | 894 | 0.00 | |||
13 | A2 | 296 | 282 | 0.00 | |||
14 | A2 | 172 | 163 | 0.00 | |||
15 | B1 | 3215 | 3058 | 0.03 | |||
16 | B1 | 1494 | 1421 | 6.54 | |||
17 | B1 | 1353 | 1288 | 254.19 | |||
18 | B1 | 998 | 950 | 0.95 | |||
19 | B1 | 356 | 339 | 0.51 | |||
20 | B1 | 221 | 210 | 0.35 | |||
21 | B2 | 3202 | 3047 | 1.75 | |||
22 | B2 | 3105 | 2954 | 0.79 | |||
23 | B2 | 1477 | 1405 | 5.68 | |||
24 | B2 | 1346 | 1281 | 19.25 | |||
25 | B2 | 952 | 906 | 64.66 | |||
26 | B2 | 769 | 731 | 31.19 | |||
27 | B2 | 453 | 431 | 34.75 |
A | B | C |
---|---|---|
0.15250 | 0.14254 | 0.13993 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.186 |
O2 | -1.261 | 0.000 | 0.909 |
O3 | 1.261 | 0.000 | 0.909 |
C4 | 0.000 | 1.389 | -0.911 |
C5 | 0.000 | -1.389 | -0.911 |
H6 | 0.000 | 2.263 | -0.267 |
H7 | 0.000 | -2.263 | -0.267 |
H8 | 0.900 | 1.362 | -1.515 |
H9 | -0.900 | 1.362 | -1.515 |
H10 | -0.900 | -1.362 | -1.515 |
H11 | 0.900 | -1.362 | -1.515 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4536 | 1.4536 | 1.7700 | 1.7700 | 2.3076 | 2.3076 | 2.3577 | 2.3577 | 2.3577 | 2.3577 | O2 | 1.4536 | 2.5230 | 2.6136 | 2.6136 | 2.8447 | 2.8447 | 3.5212 | 2.8036 | 2.8036 | 3.5212 | O3 | 1.4536 | 2.5230 | 2.6136 | 2.6136 | 2.8447 | 2.8447 | 2.8036 | 3.5212 | 3.5212 | 2.8036 | C4 | 1.7700 | 2.6136 | 2.6136 | 2.7779 | 1.0855 | 3.7080 | 1.0840 | 1.0840 | 2.9566 | 2.9566 | C5 | 1.7700 | 2.6136 | 2.6136 | 2.7779 | 3.7080 | 1.0855 | 2.9566 | 2.9566 | 1.0840 | 1.0840 | H6 | 2.3076 | 2.8447 | 2.8447 | 1.0855 | 3.7080 | 4.5253 | 1.7830 | 1.7830 | 3.9376 | 3.9376 | H7 | 2.3076 | 2.8447 | 2.8447 | 3.7080 | 1.0855 | 4.5253 | 3.9376 | 3.9376 | 1.7830 | 1.7830 | H8 | 2.3577 | 3.5212 | 2.8036 | 1.0840 | 2.9566 | 1.7830 | 3.9376 | 1.7991 | 3.2643 | 2.7238 | H9 | 2.3577 | 2.8036 | 3.5212 | 1.0840 | 2.9566 | 1.7830 | 3.9376 | 1.7991 | 2.7238 | 3.2643 | H10 | 2.3577 | 2.8036 | 3.5212 | 2.9566 | 1.0840 | 3.9376 | 1.7830 | 3.2643 | 2.7238 | 1.7991 | H11 | 2.3577 | 3.5212 | 2.8036 | 2.9566 | 1.0840 | 3.9376 | 1.7830 | 2.7238 | 3.2643 | 1.7991 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 105.293 | S1 | C4 | H8 | 109.021 | |
S1 | C4 | H9 | 109.021 | S1 | C5 | H7 | 105.293 | |
S1 | C5 | H10 | 109.021 | S1 | C5 | H11 | 109.021 | |
O2 | S1 | O3 | 120.412 | O2 | S1 | C4 | 107.939 | |
O2 | S1 | C5 | 107.939 | O3 | S1 | C4 | 107.939 | |
O3 | S1 | C5 | 107.939 | C4 | S1 | C5 | 103.388 | |
H6 | C4 | H8 | 110.542 | H6 | C4 | H9 | 110.542 | |
H7 | C5 | H10 | 110.542 | H7 | C5 | H11 | 110.542 | |
H8 | C4 | H9 | 112.168 | H10 | C5 | H11 | 112.168 |