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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -643.332448 |
Energy at 298.15K | -643.340125 |
HF Energy | -642.436635 |
Nuclear repulsion energy | 273.208284 |
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' | 3483 | 3340 | 31.81 | |||
2 | A' | 3218 | 3086 | 0.09 | |||
3 | A' | 3090 | 2964 | 0.14 | |||
4 | A' | 1567 | 1503 | 31.79 | |||
5 | A' | 1440 | 1381 | 5.37 | |||
6 | A' | 1322 | 1268 | 11.52 | |||
7 | A' | 1107 | 1062 | 161.94 | |||
8 | A' | 974 | 934 | 18.05 | |||
9 | A' | 891 | 854 | 66.20 | |||
10 | A' | 740 | 710 | 87.92 | |||
11 | A' | 696 | 668 | 123.60 | |||
12 | A' | 478 | 458 | 46.76 | |||
13 | A' | 446 | 428 | 10.74 | |||
14 | A' | 284 | 272 | 4.85 | |||
15 | A" | 3601 | 3454 | 48.45 | |||
16 | A" | 3226 | 3094 | 0.00 | |||
17 | A" | 1440 | 1381 | 1.92 | |||
18 | A" | 1302 | 1249 | 249.03 | |||
19 | A" | 1099 | 1054 | 12.49 | |||
20 | A" | 958 | 919 | 0.69 | |||
21 | A" | 376 | 360 | 0.02 | |||
22 | A" | 318 | 305 | 3.38 | |||
23 | A" | 216 | 207 | 3.70 | |||
24 | A" | 174 | 167 | 36.19 |
A | B | C |
---|---|---|
0.15039 | 0.14218 | 0.13908 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.685 | -0.041 | 0.000 |
S2 | 0.103 | -0.138 | 0.000 |
N3 | 0.534 | 1.518 | 0.000 |
O4 | 0.534 | -0.715 | 1.303 |
O5 | 0.534 | -0.715 | -1.303 |
H6 | -2.045 | -1.078 | 0.000 |
H7 | -1.993 | 0.491 | 0.909 |
H8 | -1.993 | 0.491 | -0.909 |
H9 | 1.101 | 1.681 | 0.836 |
H10 | 1.101 | 1.681 | -0.836 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7909 | 2.7120 | 2.6606 | 2.6606 | 1.0985 | 1.0973 | 1.0973 | 3.3803 | 3.3803 | S2 | 1.7909 | 1.7107 | 1.4889 | 1.4889 | 2.3451 | 2.3699 | 2.3699 | 2.2364 | 2.2364 | N3 | 2.7120 | 1.7107 | 2.5853 | 2.5853 | 3.6597 | 2.8757 | 2.8757 | 1.0233 | 1.0233 | O4 | 2.6606 | 1.4889 | 2.5853 | 2.6055 | 2.9125 | 2.8281 | 3.5689 | 2.5059 | 3.2614 | O5 | 2.6606 | 1.4889 | 2.5853 | 2.6055 | 2.9125 | 3.5689 | 2.8281 | 3.2614 | 2.5059 | H6 | 1.0985 | 2.3451 | 3.6597 | 2.9125 | 2.9125 | 1.8145 | 1.8145 | 4.2674 | 4.2674 | H7 | 1.0973 | 2.3699 | 2.8757 | 2.8281 | 3.5689 | 1.8145 | 1.8186 | 3.3161 | 3.7467 | H8 | 1.0973 | 2.3699 | 2.8757 | 3.5689 | 2.8281 | 1.8145 | 1.8186 | 3.7467 | 3.3161 | H9 | 3.3803 | 2.2364 | 1.0233 | 2.5059 | 3.2614 | 4.2674 | 3.3161 | 3.7467 | 1.6724 | H10 | 3.3803 | 2.2364 | 1.0233 | 3.2614 | 2.5059 | 4.2674 | 3.7467 | 3.3161 | 1.6724 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.494 | C1 | S2 | O4 | 108.076 | |
C1 | S2 | O5 | 108.076 | S2 | C1 | H6 | 106.016 | |
S2 | C1 | H7 | 107.850 | S2 | C1 | H8 | 107.850 | |
S2 | N3 | H9 | 107.075 | S2 | N3 | H10 | 107.075 | |
N3 | S2 | O4 | 107.603 | N3 | S2 | O5 | 107.603 | |
O4 | S2 | O5 | 122.082 | H6 | C1 | H7 | 111.446 | |
H6 | C1 | H8 | 111.446 | H7 | C1 | H8 | 111.921 | |
H9 | N3 | H10 | 109.599 |