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 | -628.331737 |
Energy at 298.15K | |
HF Energy | -627.928928 |
Nuclear repulsion energy | 275.170504 |
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 | 3181 | 3181 | 0.88 | |||
2 | A1 | 3081 | 3081 | 1.84 | |||
3 | A1 | 1475 | 1475 | 2.88 | |||
4 | A1 | 1363 | 1363 | 19.07 | |||
5 | A1 | 1173 | 1173 | 155.20 | |||
6 | A1 | 1015 | 1015 | 1.12 | |||
7 | A1 | 686 | 686 | 11.29 | |||
8 | A1 | 491 | 491 | 24.19 | |||
9 | A1 | 271 | 271 | 2.45 | |||
10 | A2 | 3185 | 3185 | 0.00 | |||
11 | A2 | 1461 | 1461 | 0.00 | |||
12 | A2 | 940 | 940 | 0.00 | |||
13 | A2 | 300 | 300 | 0.00 | |||
14 | A2 | 181 | 181 | 0.00 | |||
15 | B1 | 3189 | 3189 | 2.22 | |||
16 | B1 | 1478 | 1478 | 4.70 | |||
17 | B1 | 1365 | 1365 | 233.60 | |||
18 | B1 | 998 | 998 | 0.85 | |||
19 | B1 | 361 | 361 | 0.42 | |||
20 | B1 | 215 | 215 | 0.42 | |||
21 | B2 | 3179 | 3179 | 0.52 | |||
22 | B2 | 3078 | 3078 | 0.04 | |||
23 | B2 | 1465 | 1465 | 5.71 | |||
24 | B2 | 1348 | 1348 | 15.10 | |||
25 | B2 | 947 | 947 | 70.70 | |||
26 | B2 | 748 | 748 | 42.84 | |||
27 | B2 | 459 | 459 | 34.62 |
A | B | C |
---|---|---|
0.15358 | 0.14235 | 0.13880 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.189 |
O2 | -1.252 | 0.000 | 0.907 |
O3 | 1.252 | 0.000 | 0.907 |
C4 | 0.000 | 1.398 | -0.911 |
C5 | 0.000 | -1.398 | -0.911 |
H6 | 0.000 | 2.275 | -0.270 |
H7 | 0.000 | -2.275 | -0.270 |
H8 | 0.898 | 1.381 | -1.520 |
H9 | -0.898 | 1.381 | -1.520 |
H10 | -0.898 | -1.381 | -1.520 |
H11 | 0.898 | -1.381 | -1.520 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4429 | 1.4429 | 1.7794 | 1.7794 | 2.3212 | 2.3212 | 2.3740 | 2.3740 | 2.3740 | 2.3740 | O2 | 1.4429 | 2.5033 | 2.6130 | 2.6130 | 2.8512 | 2.8512 | 3.5242 | 2.8149 | 2.8149 | 3.5242 | O3 | 1.4429 | 2.5033 | 2.6130 | 2.6130 | 2.8512 | 2.8512 | 2.8149 | 3.5242 | 3.5242 | 2.8149 | C4 | 1.7794 | 2.6130 | 2.6130 | 2.7968 | 1.0863 | 3.7293 | 1.0853 | 1.0853 | 2.9837 | 2.9837 | C5 | 1.7794 | 2.6130 | 2.6130 | 2.7968 | 3.7293 | 1.0863 | 2.9837 | 2.9837 | 1.0853 | 1.0853 | H6 | 2.3212 | 2.8512 | 2.8512 | 1.0863 | 3.7293 | 4.5507 | 1.7803 | 1.7803 | 3.9672 | 3.9672 | H7 | 2.3212 | 2.8512 | 2.8512 | 3.7293 | 1.0863 | 4.5507 | 3.9672 | 3.9672 | 1.7803 | 1.7803 | H8 | 2.3740 | 3.5242 | 2.8149 | 1.0853 | 2.9837 | 1.7803 | 3.9672 | 1.7962 | 3.2947 | 2.7620 | H9 | 2.3740 | 2.8149 | 3.5242 | 1.0853 | 2.9837 | 1.7803 | 3.9672 | 1.7962 | 2.7620 | 3.2947 | H10 | 2.3740 | 2.8149 | 3.5242 | 2.9837 | 1.0853 | 3.9672 | 1.7803 | 3.2947 | 2.7620 | 1.7962 | H11 | 2.3740 | 3.5242 | 2.8149 | 2.9837 | 1.0853 | 3.9672 | 1.7803 | 2.7620 | 3.2947 | 1.7962 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 105.630 | S1 | C4 | H8 | 109.536 | |
S1 | C4 | H9 | 109.536 | S1 | C5 | H7 | 105.630 | |
S1 | C5 | H10 | 109.536 | S1 | C5 | H11 | 109.536 | |
O2 | S1 | O3 | 120.332 | O2 | S1 | C4 | 107.916 | |
O2 | S1 | C5 | 107.916 | O3 | S1 | C4 | 107.916 | |
O3 | S1 | C5 | 107.916 | C4 | S1 | C5 | 103.605 | |
H6 | C4 | H8 | 110.133 | H6 | C4 | H9 | 110.133 | |
H7 | C5 | H10 | 110.133 | H7 | C5 | H11 | 110.133 | |
H8 | C4 | H9 | 111.691 | H10 | C5 | H11 | 111.691 |