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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -1309.376467 |
Energy at 298.15K | -1309.381818 |
HF Energy | -1308.546685 |
Nuclear repulsion energy | 424.552123 |
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 | 3178 | 3020 | 6.67 | |||
2 | A | 3166 | 3008 | 1.28 | |||
3 | A | 3104 | 2950 | 14.84 | |||
4 | A | 3102 | 2948 | 8.82 | |||
5 | A | 1489 | 1415 | 0.16 | |||
6 | A | 1474 | 1400 | 6.75 | |||
7 | A | 1355 | 1288 | 21.19 | |||
8 | A | 1319 | 1253 | 6.07 | |||
9 | A | 1200 | 1140 | 32.12 | |||
10 | A | 1160 | 1102 | 2.48 | |||
11 | A | 1157 | 1099 | 231.34 | |||
12 | A | 1025 | 974 | 4.31 | |||
13 | A | 992 | 943 | 5.50 | |||
14 | A | 904 | 859 | 13.71 | |||
15 | A | 853 | 811 | 76.31 | |||
16 | A | 725 | 689 | 0.34 | |||
17 | A | 720 | 684 | 2.89 | |||
18 | A | 506 | 481 | 17.35 | |||
19 | A | 502 | 477 | 4.10 | |||
20 | A | 462 | 439 | 2.36 | |||
21 | A | 400 | 380 | 0.58 | |||
22 | A | 268 | 254 | 0.46 | |||
23 | A | 259 | 246 | 1.70 | |||
24 | A | 103 | 97 | 1.49 |
A | B | C |
---|---|---|
0.10475 | 0.05749 | 0.03831 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.677 | 1.310 | 0.065 |
H2 | 2.677 | -1.311 | -0.065 |
S3 | -2.306 | -0.000 | 0.000 |
C4 | -0.675 | 0.000 | -0.000 |
S5 | 0.289 | -1.471 | -0.090 |
S6 | 0.289 | 1.471 | 0.090 |
H7 | 1.958 | -0.602 | 1.412 |
C8 | 1.868 | -0.687 | 0.326 |
H9 | 1.958 | 0.602 | -1.412 |
C10 | 1.868 | 0.687 | -0.326 |
H1 | H2 | S3 | C4 | S5 | S6 | H7 | C8 | H9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 2.6242 | 5.1528 | 3.5993 | 3.6688 | 2.3932 | 2.4474 | 2.1706 | 1.7887 | 1.0935 | H2 | 2.6242 | 5.1528 | 3.5993 | 2.3932 | 3.6689 | 1.7887 | 1.0935 | 2.4474 | 2.1706 | S3 | 5.1528 | 5.1528 | 1.6313 | 2.9844 | 2.9844 | 4.5313 | 4.2428 | 4.5313 | 4.2428 | C4 | 3.5993 | 3.5993 | 1.6313 | 1.7609 | 1.7608 | 3.0470 | 2.6540 | 3.0469 | 2.6540 | S5 | 3.6688 | 2.3932 | 2.9844 | 1.7609 | 2.9471 | 2.4066 | 1.8111 | 2.9712 | 2.6841 | S6 | 2.3932 | 3.6689 | 2.9844 | 1.7608 | 2.9471 | 2.9713 | 2.6841 | 2.4066 | 1.8111 | H7 | 2.4474 | 1.7887 | 4.5313 | 3.0470 | 2.4066 | 2.9713 | 1.0928 | 3.0695 | 2.1653 | C8 | 2.1706 | 1.0935 | 4.2428 | 2.6540 | 1.8111 | 2.6841 | 1.0928 | 2.1653 | 1.5205 | H9 | 1.7887 | 2.4474 | 4.5313 | 3.0469 | 2.9712 | 2.4066 | 3.0695 | 2.1653 | 1.0928 | C10 | 1.0935 | 2.1706 | 4.2428 | 2.6540 | 2.6841 | 1.8111 | 2.1653 | 1.5205 | 1.0928 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C10 | S6 | 108.422 | H1 | C10 | C8 | 111.230 | |
H1 | C10 | H9 | 109.799 | H2 | C8 | S5 | 108.421 | |
H2 | C8 | H7 | 109.797 | H2 | C8 | C10 | 111.232 | |
S3 | C4 | S5 | 123.190 | S3 | C4 | S6 | 123.192 | |
C4 | S5 | C8 | 95.970 | C4 | S6 | C10 | 95.967 | |
S5 | C4 | S6 | 113.618 | S5 | C8 | H7 | 109.439 | |
S5 | C8 | C10 | 107.024 | S6 | C10 | C8 | 107.026 | |
S6 | C10 | H9 | 109.437 | H7 | C8 | C10 | 110.846 | |
C8 | C10 | H9 | 110.846 |