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 | -1265.814783 |
Energy at 298.15K | -1265.820720 |
Nuclear repulsion energy | 345.969838 |
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 | 3267 | 3043 | 1.74 | |||
2 | A | 3245 | 3023 | 0.02 | |||
3 | A | 3154 | 2938 | 2.13 | |||
4 | A | 1589 | 1480 | 11.75 | |||
5 | A | 1572 | 1464 | 9.43 | |||
6 | A | 1446 | 1347 | 0.75 | |||
7 | A | 1042 | 970 | 0.06 | |||
8 | A | 1036 | 965 | 4.47 | |||
9 | A | 661 | 616 | 0.32 | |||
10 | A | 423 | 395 | 0.28 | |||
11 | A | 242 | 225 | 0.00 | |||
12 | A | 178 | 166 | 0.43 | |||
13 | A | 140 | 131 | 2.23 | |||
14 | A | 60 | 56 | 2.62 | |||
15 | B | 3267 | 3043 | 3.30 | |||
16 | B | 3245 | 3023 | 1.22 | |||
17 | B | 3151 | 2936 | 16.07 | |||
18 | B | 1587 | 1478 | 12.22 | |||
19 | B | 1572 | 1464 | 15.46 | |||
20 | B | 1449 | 1350 | 10.52 | |||
21 | B | 1038 | 967 | 16.46 | |||
22 | B | 1037 | 966 | 2.47 | |||
23 | B | 660 | 615 | 6.69 | |||
24 | B | 433 | 403 | 2.55 | |||
25 | B | 235 | 219 | 0.73 | |||
26 | B | 180 | 167 | 0.56 | |||
27 | B | 88 | 82 | 4.63 |
A | B | C |
---|---|---|
0.11713 | 0.04476 | 0.04343 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.287 |
S2 | 0.000 | 1.747 | -0.173 |
S3 | 0.000 | -1.747 | -0.173 |
C4 | 1.785 | 1.582 | -0.795 |
C5 | -1.785 | -1.582 | -0.795 |
H6 | 1.902 | 2.339 | -1.570 |
H7 | -1.902 | -2.339 | -1.570 |
H8 | 2.469 | 1.762 | 0.028 |
H9 | 1.913 | 0.586 | -1.211 |
H10 | -2.469 | -1.762 | 0.028 |
H11 | -1.913 | -0.586 | -1.211 |
S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.2769 | 2.2769 | 3.1661 | 3.1661 | 4.1531 | 4.1531 | 3.2837 | 3.2005 | 3.2837 | 3.2005 | S2 | 2.2769 | 3.4944 | 1.8972 | 3.8286 | 2.4330 | 4.7184 | 2.4769 | 2.4667 | 4.2949 | 3.1910 | S3 | 2.2769 | 3.4944 | 3.8286 | 1.8972 | 4.7184 | 2.4330 | 4.2949 | 3.1910 | 2.4769 | 2.4667 | C4 | 3.1661 | 1.8972 | 3.8286 | 4.7701 | 1.0888 | 5.4375 | 1.0854 | 1.0869 | 5.4727 | 4.3067 | C5 | 3.1661 | 3.8286 | 1.8972 | 4.7701 | 5.4375 | 1.0888 | 5.4727 | 4.3067 | 1.0854 | 1.0869 | H6 | 4.1531 | 2.4330 | 4.7184 | 1.0888 | 5.4375 | 6.0291 | 1.7907 | 1.7887 | 6.2024 | 4.8207 | H7 | 4.1531 | 4.7184 | 2.4330 | 5.4375 | 1.0888 | 6.0291 | 6.2024 | 4.8207 | 1.7907 | 1.7887 | H8 | 3.2837 | 2.4769 | 4.2949 | 1.0854 | 5.4727 | 1.7907 | 6.2024 | 1.7959 | 6.0655 | 5.1232 | H9 | 3.2005 | 2.4667 | 3.1910 | 1.0869 | 4.3067 | 1.7887 | 4.8207 | 1.7959 | 5.1232 | 4.0016 | H10 | 3.2837 | 4.2949 | 2.4769 | 5.4727 | 1.0854 | 6.2024 | 1.7907 | 6.0655 | 5.1232 | 1.7959 | H11 | 3.2005 | 3.1910 | 2.4667 | 4.3067 | 1.0869 | 4.8207 | 1.7887 | 5.1232 | 4.0016 | 1.7959 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | C4 | 98.260 | S1 | S3 | C5 | 98.260 | |
S2 | S1 | S3 | 100.237 | S2 | C4 | H6 | 105.938 | |
S2 | C4 | H8 | 109.250 | S2 | C4 | H9 | 108.435 | |
S3 | C5 | H7 | 105.938 | S3 | C5 | H10 | 109.250 | |
S3 | C5 | H11 | 108.435 | H6 | C4 | H8 | 110.898 | |
H6 | C4 | H9 | 110.596 | H7 | C5 | H10 | 110.898 | |
H7 | C5 | H11 | 110.596 | H8 | C4 | H9 | 111.529 | |
H10 | C5 | H11 | 111.529 |