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 | -1258.087157 |
Energy at 298.15K | -1258.093141 |
Nuclear repulsion energy | 359.247804 |
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 | 3424 | 3424 | 1.04 | |||
2 | A | 3408 | 3408 | 6.07 | |||
3 | A | 3253 | 3253 | 0.43 | |||
4 | A | 1690 | 1690 | 1.89 | |||
5 | A | 1675 | 1675 | 2.07 | |||
6 | A | 1547 | 1547 | 2.84 | |||
7 | A | 1067 | 1067 | 0.64 | |||
8 | A | 1063 | 1063 | 0.29 | |||
9 | A | 838 | 838 | 0.20 | |||
10 | A | 568 | 568 | 0.80 | |||
11 | A | 272 | 272 | 1.00 | |||
12 | A | 193 | 193 | 1.15 | |||
13 | A | 145 | 145 | 0.03 | |||
14 | A | 50 | 50 | 0.41 | |||
15 | B | 3424 | 3424 | 1.79 | |||
16 | B | 3408 | 3408 | 4.50 | |||
17 | B | 3252 | 3252 | 7.78 | |||
18 | B | 1690 | 1690 | 4.85 | |||
19 | B | 1675 | 1675 | 2.31 | |||
20 | B | 1546 | 1546 | 32.37 | |||
21 | B | 1067 | 1067 | 8.70 | |||
22 | B | 1063 | 1063 | 1.17 | |||
23 | B | 836 | 836 | 0.52 | |||
24 | B | 576 | 576 | 3.44 | |||
25 | B | 291 | 291 | 1.69 | |||
26 | B | 154 | 154 | 0.10 | |||
27 | B | 74 | 74 | 0.48 |
A | B | C |
---|---|---|
0.14521 | 0.04528 | 0.04473 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.108 |
S2 | 0.000 | 1.653 | -0.214 |
S3 | 0.000 | -1.653 | -0.214 |
C4 | 1.799 | 1.746 | -0.575 |
C5 | -1.799 | -1.746 | -0.575 |
H6 | 1.970 | 2.594 | -1.273 |
H7 | -1.970 | -2.594 | -1.273 |
H8 | 2.404 | 1.925 | 0.342 |
H9 | 2.175 | 0.818 | -1.062 |
H10 | -2.404 | -1.925 | 0.342 |
H11 | -2.175 | -0.818 | -1.062 |
S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 2.1159 | 2.1159 | 3.0193 | 3.0193 | 4.0350 | 4.0350 | 3.1738 | 3.1793 | 3.1738 | 3.1793 | S2 | 2.1159 | 3.3052 | 1.8373 | 3.8624 | 2.4273 | 4.7999 | 2.4828 | 2.4794 | 4.3461 | 3.3991 | S3 | 2.1159 | 3.3052 | 3.8624 | 1.8373 | 4.7999 | 2.4273 | 4.3461 | 3.3991 | 2.4828 | 2.4794 | C4 | 3.0193 | 1.8373 | 3.8624 | 5.0140 | 1.1118 | 5.7907 | 1.1131 | 1.1137 | 5.6555 | 4.7543 | C5 | 3.0193 | 3.8624 | 1.8373 | 5.0140 | 5.7907 | 1.1118 | 5.6555 | 4.7543 | 1.1131 | 1.1137 | H6 | 4.0350 | 2.4273 | 4.7999 | 1.1118 | 5.7907 | 6.5151 | 1.8013 | 1.8003 | 6.4938 | 5.3731 | H7 | 4.0350 | 4.7999 | 2.4273 | 5.7907 | 1.1118 | 6.5151 | 6.4938 | 5.3731 | 1.8013 | 1.8003 | H8 | 3.1738 | 2.4828 | 4.3461 | 1.1131 | 5.6555 | 1.8013 | 6.4938 | 1.8026 | 6.1601 | 5.5196 | H9 | 3.1793 | 2.4794 | 3.3991 | 1.1137 | 4.7543 | 1.8003 | 5.3731 | 1.8026 | 5.5196 | 4.6474 | H10 | 3.1738 | 4.3461 | 2.4828 | 5.6555 | 1.1131 | 6.4938 | 1.8013 | 6.1601 | 5.5196 | 1.8026 | H11 | 3.1793 | 3.3991 | 2.4794 | 4.7543 | 1.1137 | 5.3731 | 1.8003 | 5.5196 | 4.6474 | 1.8026 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | C4 | 99.353 | S1 | S3 | C5 | 99.353 | |
S2 | S1 | S3 | 102.710 | S2 | C4 | H6 | 108.259 | |
S2 | C4 | H8 | 112.264 | S2 | C4 | H9 | 111.979 | |
S3 | C5 | H7 | 108.259 | S3 | C5 | H10 | 112.264 | |
S3 | C5 | H11 | 111.979 | H6 | C4 | H8 | 108.114 | |
H6 | C4 | H9 | 107.984 | H7 | C5 | H10 | 108.114 | |
H7 | C5 | H11 | 107.984 | H8 | C4 | H9 | 108.088 | |
H10 | C5 | H11 | 108.088 |