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 | -628.176143 |
Energy at 298.15K | -628.182259 |
Nuclear repulsion energy | 287.244080 |
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' | 3291 | 3156 | 0.44 | |||
2 | A' | 3217 | 3085 | 4.19 | |||
3 | A' | 3174 | 3044 | 3.09 | |||
4 | A' | 1634 | 1567 | 3.50 | |||
5 | A' | 1395 | 1337 | 14.05 | |||
6 | A' | 1257 | 1205 | 1.08 | |||
7 | A' | 1055 | 1012 | 93.26 | |||
8 | A' | 988 | 947 | 15.75 | |||
9 | A' | 978 | 938 | 42.03 | |||
10 | A' | 940 | 901 | 4.35 | |||
11 | A' | 688 | 660 | 57.99 | |||
12 | A' | 632 | 606 | 4.29 | |||
13 | A' | 488 | 468 | 0.58 | |||
14 | A' | 293 | 281 | 1.98 | |||
15 | A' | 211 | 202 | 3.01 | |||
16 | A' | 92 | 88 | 0.55 | |||
17 | A" | 3291 | 3156 | 0.02 | |||
18 | A" | 3213 | 3082 | 2.58 | |||
19 | A" | 3173 | 3043 | 4.51 | |||
20 | A" | 1626 | 1560 | 9.90 | |||
21 | A" | 1390 | 1333 | 2.70 | |||
22 | A" | 1238 | 1187 | 10.18 | |||
23 | A" | 979 | 939 | 15.07 | |||
24 | A" | 964 | 925 | 32.98 | |||
25 | A" | 934 | 896 | 0.04 | |||
26 | A" | 638 | 612 | 9.00 | |||
27 | A" | 555 | 532 | 7.45 | |||
28 | A" | 465 | 446 | 8.08 | |||
29 | A" | 256 | 246 | 7.43 | |||
30 | A" | 154 | 148 | 0.76 |
A | B | C |
---|---|---|
0.15737 | 0.07515 | 0.06680 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.603 | -0.544 | 0.000 |
O2 | 1.318 | 0.820 | 0.000 |
C3 | -0.630 | -0.490 | 1.326 |
C4 | -0.630 | -0.490 | -1.326 |
C5 | -0.630 | 0.564 | 2.164 |
C6 | -0.630 | 0.564 | -2.164 |
H7 | -1.281 | -1.367 | 1.410 |
H8 | -1.281 | -1.367 | -1.410 |
H9 | -1.337 | 0.618 | 2.995 |
H10 | -1.337 | 0.618 | -2.995 |
H11 | 0.083 | 1.378 | 2.004 |
H12 | 0.083 | 1.378 | -2.004 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.5400 | 1.8120 | 1.8120 | 2.7259 | 2.7259 | 2.4933 | 2.4933 | 3.7530 | 3.7530 | 2.8248 | 2.8248 | O2 | 1.5400 | 2.6966 | 2.6966 | 2.9233 | 2.9233 | 3.6781 | 3.6781 | 4.0079 | 4.0079 | 2.4194 | 2.4194 | C3 | 1.8120 | 2.6966 | 2.6526 | 1.3458 | 3.6458 | 1.0955 | 2.9466 | 2.1240 | 4.5169 | 2.1110 | 3.8841 | C4 | 1.8120 | 2.6966 | 2.6526 | 3.6458 | 1.3458 | 2.9466 | 1.0955 | 4.5169 | 2.1240 | 3.8841 | 2.1110 | C5 | 2.7259 | 2.9233 | 1.3458 | 3.6458 | 4.3279 | 2.1723 | 4.1142 | 1.0924 | 5.2077 | 1.0943 | 4.3059 | C6 | 2.7259 | 2.9233 | 3.6458 | 1.3458 | 4.3279 | 4.1142 | 2.1723 | 5.2077 | 1.0924 | 4.3059 | 1.0943 | H7 | 2.4933 | 3.6781 | 1.0955 | 2.9466 | 2.1723 | 4.1142 | 2.8208 | 2.5406 | 4.8325 | 3.1222 | 4.5882 | H8 | 2.4933 | 3.6781 | 2.9466 | 1.0955 | 4.1142 | 2.1723 | 2.8208 | 4.8325 | 2.5406 | 4.5882 | 3.1222 | H9 | 3.7530 | 4.0079 | 2.1240 | 4.5169 | 1.0924 | 5.2077 | 2.5406 | 4.8325 | 5.9907 | 1.8912 | 5.2519 | H10 | 3.7530 | 4.0079 | 4.5169 | 2.1240 | 5.2077 | 1.0924 | 4.8325 | 2.5406 | 5.9907 | 5.2519 | 1.8912 | H11 | 2.8248 | 2.4194 | 2.1110 | 3.8841 | 1.0943 | 4.3059 | 3.1222 | 4.5882 | 1.8912 | 5.2519 | 4.0073 | H12 | 2.8248 | 2.4194 | 3.8841 | 2.1110 | 4.3059 | 1.0943 | 4.5882 | 3.1222 | 5.2519 | 1.8912 | 4.0073 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 118.616 | S1 | C3 | H7 | 115.881 | |
S1 | C4 | C6 | 118.616 | S1 | C4 | H8 | 115.881 | |
O2 | S1 | C3 | 106.842 | O2 | S1 | C4 | 106.842 | |
C3 | S1 | C4 | 94.104 | C3 | C5 | H9 | 120.824 | |
C3 | C5 | H11 | 119.436 | C4 | C6 | H10 | 120.824 | |
C4 | C6 | H12 | 119.436 | C5 | C3 | H7 | 125.388 | |
C6 | C4 | H8 | 125.388 | H9 | C5 | H11 | 119.738 | |
H10 | C6 | H12 | 119.738 |