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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -870.556723 |
Energy at 298.15K | -870.562961 |
HF Energy | -870.125885 |
Nuclear repulsion energy | 221.785278 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3192 | 3037 | 3.77 | |||
2 | A | 3174 | 3019 | 6.97 | |||
3 | A | 3091 | 2941 | 14.22 | |||
4 | A | 1579 | 1502 | 0.55 | |||
5 | A | 1567 | 1491 | 8.33 | |||
6 | A | 1458 | 1387 | 0.55 | |||
7 | A | 1050 | 998 | 5.48 | |||
8 | A | 1042 | 991 | 3.08 | |||
9 | A | 702 | 668 | 0.26 | |||
10 | A | 525 | 500 | 0.29 | |||
11 | A | 244 | 232 | 1.33 | |||
12 | A | 154 | 147 | 0.01 | |||
13 | A | 107 | 102 | 1.38 | |||
14 | B | 3192 | 3036 | 7.54 | |||
15 | B | 3173 | 3019 | 3.42 | |||
16 | B | 3090 | 2940 | 12.17 | |||
17 | B | 1583 | 1506 | 18.69 | |||
18 | B | 1561 | 1485 | 12.63 | |||
19 | B | 1450 | 1380 | 1.82 | |||
20 | B | 1050 | 999 | 20.34 | |||
21 | B | 1040 | 990 | 3.63 | |||
22 | B | 698 | 664 | 0.95 | |||
23 | B | 278 | 265 | 1.14 | |||
24 | B | 168 | 160 | 0.42 |
A | B | C |
---|---|---|
0.26422 | 0.09398 | 0.08548 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.021 | -0.509 |
S2 | 0.000 | -1.021 | -0.509 |
C3 | 1.203 | 1.401 | 0.819 |
C4 | -1.203 | -1.401 | 0.819 |
H5 | 1.296 | 2.492 | 0.858 |
H6 | 0.845 | 1.036 | 1.784 |
H7 | 2.173 | 0.958 | 0.587 |
H8 | -1.296 | -2.492 | 0.858 |
H9 | -0.845 | -1.036 | 1.784 |
H10 | -2.173 | -0.958 | 0.587 |
S1 | S2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.0417 | 1.8318 | 3.0128 | 2.3902 | 2.4439 | 2.4350 | 3.9858 | 3.1942 | 3.1369 | S2 | 2.0417 | 3.0128 | 1.8318 | 3.9858 | 3.1942 | 3.1369 | 2.3902 | 2.4439 | 2.4350 | C3 | 1.8318 | 3.0128 | 3.6938 | 1.0950 | 1.0926 | 1.0916 | 4.6263 | 3.3266 | 4.1256 | C4 | 3.0128 | 1.8318 | 3.6938 | 4.6263 | 3.3266 | 4.1256 | 1.0950 | 1.0926 | 1.0916 | H5 | 2.3902 | 3.9858 | 1.0950 | 4.6263 | 1.7833 | 1.7875 | 5.6172 | 4.2291 | 4.9001 | H6 | 2.4439 | 3.1942 | 1.0926 | 3.3266 | 1.7833 | 1.7900 | 4.2291 | 2.6736 | 3.8103 | H7 | 2.4350 | 3.1369 | 1.0916 | 4.1256 | 1.7875 | 1.7900 | 4.9001 | 3.8103 | 4.7503 | H8 | 3.9858 | 2.3902 | 4.6263 | 1.0950 | 5.6172 | 4.2291 | 4.9001 | 1.7833 | 1.7875 | H9 | 3.1942 | 2.4439 | 3.3266 | 1.0926 | 4.2291 | 2.6736 | 3.8103 | 1.7833 | 1.7900 | H10 | 3.1369 | 2.4350 | 4.1256 | 1.0916 | 4.9001 | 3.8103 | 4.7503 | 1.7875 | 1.7900 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | C4 | 101.983 | S1 | C3 | H5 | 106.780 | |
S1 | C3 | H6 | 110.833 | S1 | C3 | H7 | 110.216 | |
S2 | S1 | C3 | 101.983 | S2 | C4 | H8 | 106.780 | |
S2 | C4 | H9 | 110.833 | S2 | C4 | H10 | 110.216 | |
H5 | C3 | H6 | 109.207 | H5 | C3 | H7 | 109.663 | |
H6 | C3 | H7 | 110.076 | H8 | C4 | H9 | 109.207 | |
H8 | C4 | H10 | 109.663 | H9 | C4 | H10 | 110.076 |
Electronic state