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 | -60.823209 |
Energy at 298.15K | -60.828993 |
HF Energy | -59.974034 |
Nuclear repulsion energy | 121.214995 |
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 | 3274 | 3109 | 0.62 | |||
2 | A | 3234 | 3070 | 1.46 | |||
3 | A | 3125 | 2967 | 7.33 | |||
4 | A | 1583 | 1503 | 0.26 | |||
5 | A | 1488 | 1413 | 3.83 | |||
6 | A | 1274 | 1210 | 44.21 | |||
7 | A | 1212 | 1150 | 39.66 | |||
8 | A | 1147 | 1089 | 168.79 | |||
9 | A | 1034 | 981 | 2.69 | |||
10 | A | 985 | 936 | 3.24 | |||
11 | A | 831 | 789 | 4.75 | |||
12 | A | 742 | 704 | 49.81 | |||
13 | A | 624 | 592 | 31.91 | |||
14 | A | 417 | 395 | 17.77 | |||
15 | A | 404 | 383 | 15.68 | |||
16 | A | 3219 | 3056 | 2.24 | |||
17 | A | 1326 | 1258 | 258.35 | |||
18 | A | 1084 | 1029 | 1.45 | |||
19 | A | 945 | 898 | 2.72 | |||
20 | A | 885 | 841 | 0.72 | |||
21 | A | 722 | 685 | 91.38 | |||
22 | A | 415 | 394 | 0.89 | |||
23 | A | 260 | 247 | 0.38 | |||
24 | A | 196 | 186 | 1.39 |
A | B | C |
---|---|---|
0.17281 | 0.09789 | 0.09175 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.246 | 0.531 | 0.000 |
O2 | 0.596 | 1.178 | 1.285 |
O3 | 0.596 | 1.178 | -1.285 |
C4 | -1.413 | -0.195 | 0.000 |
H5 | -2.406 | 0.263 | 0.000 |
C6 | -0.927 | -1.480 | 0.000 |
H7 | -1.480 | -2.425 | 0.000 |
C8 | 0.596 | -1.300 | 0.000 |
H9 | 1.117 | -1.627 | 0.915 |
H10 | 1.117 | -1.627 | -0.915 |
S1 | O2 | O3 | C4 | H5 | C6 | H7 | C8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4807 | 1.4807 | 1.8108 | 2.6651 | 2.3286 | 3.4235 | 1.8646 | 2.5010 | 2.5010 | O2 | 1.4807 | 2.5707 | 2.7519 | 3.3913 | 3.3221 | 4.3524 | 2.7911 | 2.8764 | 3.6027 | O3 | 1.4807 | 2.5707 | 2.7519 | 3.3913 | 3.3221 | 4.3524 | 2.7911 | 3.6027 | 2.8764 | C4 | 1.8108 | 2.7519 | 2.7519 | 1.0934 | 1.3742 | 2.2310 | 2.2929 | 3.0476 | 3.0476 | H5 | 2.6651 | 3.3913 | 3.3913 | 1.0934 | 2.2862 | 2.8428 | 3.3845 | 4.1010 | 4.1010 | C6 | 2.3286 | 3.3221 | 3.3221 | 1.3742 | 2.2862 | 1.0949 | 1.5337 | 2.2440 | 2.2440 | H7 | 3.4235 | 4.3524 | 4.3524 | 2.2310 | 2.8428 | 1.0949 | 2.3618 | 2.8671 | 2.8671 | C8 | 1.8646 | 2.7911 | 2.7911 | 2.2929 | 3.3845 | 1.5337 | 2.3618 | 1.1026 | 1.1026 | H9 | 2.5010 | 2.8764 | 3.6027 | 3.0476 | 4.1010 | 2.2440 | 2.8671 | 1.1026 | 1.8305 | H10 | 2.5010 | 3.6027 | 2.8764 | 3.0476 | 4.1010 | 2.2440 | 2.8671 | 1.1026 | 1.8305 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H5 | 131.582 | S1 | C4 | C6 | 92.935 | |
S1 | C8 | C6 | 85.924 | S1 | C8 | H9 | 112.337 | |
S1 | C8 | H10 | 112.337 | O2 | S1 | O3 | 120.474 | |
O2 | S1 | C4 | 113.069 | O2 | S1 | C8 | 112.590 | |
O3 | S1 | C4 | 113.069 | O3 | S1 | C8 | 112.590 | |
C4 | S1 | C8 | 77.180 | C4 | C6 | H7 | 128.910 | |
C4 | C6 | C8 | 103.962 | H5 | C4 | C6 | 135.483 | |
C6 | C8 | H9 | 115.723 | C6 | C8 | H10 | 115.723 | |
H7 | C6 | C8 | 127.128 | H9 | C8 | H10 | 112.217 |
Electronic state