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 | -627.604083 |
Energy at 298.15K | -627.610047 |
Nuclear repulsion energy | 278.464691 |
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' | 3279 | 3115 | 0.54 | |||
2 | A' | 3242 | 3080 | 4.88 | |||
3 | A' | 3166 | 3008 | 6.45 | |||
4 | A' | 1655 | 1572 | 5.57 | |||
5 | A' | 1453 | 1381 | 19.03 | |||
6 | A' | 1310 | 1245 | 6.43 | |||
7 | A' | 1045 | 992 | 9.17 | |||
8 | A' | 1035 | 983 | 74.27 | |||
9 | A' | 965 | 917 | 0.18 | |||
10 | A' | 835 | 793 | 41.29 | |||
11 | A' | 693 | 658 | 77.92 | |||
12 | A' | 588 | 559 | 0.96 | |||
13 | A' | 470 | 446 | 1.84 | |||
14 | A' | 283 | 269 | 6.13 | |||
15 | A' | 196 | 186 | 4.96 | |||
16 | A' | 88 | 83 | 0.68 | |||
17 | A" | 3278 | 3115 | 1.97 | |||
18 | A" | 3239 | 3078 | 3.54 | |||
19 | A" | 3165 | 3008 | 6.30 | |||
20 | A" | 1647 | 1565 | 15.40 | |||
21 | A" | 1450 | 1377 | 1.28 | |||
22 | A" | 1291 | 1226 | 28.79 | |||
23 | A" | 1037 | 985 | 9.55 | |||
24 | A" | 1027 | 976 | 54.93 | |||
25 | A" | 964 | 916 | 1.25 | |||
26 | A" | 603 | 573 | 19.79 | |||
27 | A" | 586 | 557 | 0.71 | |||
28 | A" | 443 | 421 | 2.31 | |||
29 | A" | 238 | 226 | 15.88 | |||
30 | A" | 152 | 145 | 0.67 |
A | B | C |
---|---|---|
0.14674 | 0.07103 | 0.06393 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.606 | -0.596 | 0.000 |
O2 | 1.347 | 0.913 | 0.000 |
C3 | -0.642 | -0.510 | 1.406 |
C4 | -0.642 | -0.510 | -1.406 |
C5 | -0.642 | 0.582 | 2.186 |
C6 | -0.642 | 0.582 | -2.186 |
H7 | -1.268 | -1.395 | 1.503 |
H8 | -1.268 | -1.395 | -1.503 |
H9 | -1.322 | 0.679 | 3.030 |
H10 | -1.322 | 0.679 | -3.030 |
H11 | 0.056 | 1.394 | 1.972 |
H12 | 0.056 | 1.394 | -1.972 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.6814 | 1.8821 | 1.8821 | 2.7791 | 2.7791 | 2.5309 | 2.5309 | 3.8108 | 3.8108 | 2.8553 | 2.8553 | O2 | 1.6814 | 2.8214 | 2.8214 | 2.9741 | 2.9741 | 3.7976 | 3.7976 | 4.0447 | 4.0447 | 2.4063 | 2.4063 | C3 | 1.8821 | 2.8214 | 2.8128 | 1.3418 | 3.7548 | 1.0878 | 3.1042 | 2.1242 | 4.6432 | 2.1051 | 3.9405 | C4 | 1.8821 | 2.8214 | 2.8128 | 3.7548 | 1.3418 | 3.1042 | 1.0878 | 4.6432 | 2.1242 | 3.9405 | 2.1051 | C5 | 2.7791 | 2.9741 | 1.3418 | 3.7548 | 4.3720 | 2.1832 | 4.2314 | 1.0881 | 5.2612 | 1.0913 | 4.2939 | C6 | 2.7791 | 2.9741 | 3.7548 | 1.3418 | 4.3720 | 4.2314 | 2.1832 | 5.2612 | 1.0881 | 4.2939 | 1.0913 | H7 | 2.5309 | 3.7976 | 1.0878 | 3.1042 | 2.1832 | 4.2314 | 3.0051 | 2.5762 | 4.9849 | 3.1221 | 4.6478 | H8 | 2.5309 | 3.7976 | 3.1042 | 1.0878 | 4.2314 | 2.1832 | 3.0051 | 4.9849 | 2.5762 | 4.6478 | 3.1221 | H9 | 3.8108 | 4.0447 | 2.1242 | 4.6432 | 1.0881 | 5.2612 | 2.5762 | 4.9849 | 6.0604 | 1.8778 | 5.2377 | H10 | 3.8108 | 4.0447 | 4.6432 | 2.1242 | 5.2612 | 1.0881 | 4.9849 | 2.5762 | 6.0604 | 5.2377 | 1.8778 | H11 | 2.8553 | 2.4063 | 2.1051 | 3.9405 | 1.0913 | 4.2939 | 3.1221 | 4.6478 | 1.8778 | 5.2377 | 3.9448 | H12 | 2.8553 | 2.4063 | 3.9405 | 2.1051 | 4.2939 | 1.0913 | 4.6478 | 3.1221 | 5.2377 | 1.8778 | 3.9448 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 118.119 | S1 | C3 | H7 | 114.221 | |
S1 | C4 | C6 | 118.119 | S1 | C4 | H8 | 114.221 | |
O2 | S1 | C3 | 104.559 | O2 | S1 | C4 | 104.559 | |
C3 | S1 | C4 | 96.709 | C3 | C5 | H9 | 121.547 | |
C3 | C5 | H11 | 119.452 | C4 | C6 | H10 | 121.547 | |
C4 | C6 | H12 | 119.452 | C5 | C3 | H7 | 127.629 | |
C6 | C4 | H8 | 127.629 | H9 | C5 | H11 | 119.001 | |
H10 | C6 | H12 | 119.001 |