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 | -555.540477 |
Energy at 298.15K | |
HF Energy | -554.803738 |
Nuclear repulsion energy | 222.549447 |
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' | 3124 | 2997 | ||||
2 | A' | 3069 | 2944 | ||||
3 | A' | 3045 | 2921 | ||||
4 | A' | 3039 | 2916 | ||||
5 | A' | 3031 | 2907 | ||||
6 | A' | 2695 | 2585 | ||||
7 | A' | 1555 | 1492 | ||||
8 | A' | 1542 | 1480 | ||||
9 | A' | 1536 | 1473 | ||||
10 | A' | 1533 | 1470 | ||||
11 | A' | 1458 | 1398 | ||||
12 | A' | 1440 | 1381 | ||||
13 | A' | 1376 | 1320 | ||||
14 | A' | 1289 | 1237 | ||||
15 | A' | 1160 | 1113 | ||||
16 | A' | 1102 | 1057 | ||||
17 | A' | 1064 | 1020 | ||||
18 | A' | 949 | 910 | ||||
19 | A' | 871 | 836 | ||||
20 | A' | 770 | 739 | ||||
21 | A' | 397 | 380 | ||||
22 | A' | 328 | 315 | ||||
23 | A' | 155 | 149 | ||||
24 | A" | 3125 | 2998 | ||||
25 | A" | 3120 | 2993 | ||||
26 | A" | 3085 | 2959 | ||||
27 | A" | 3063 | 2938 | ||||
28 | A" | 1543 | 1480 | ||||
29 | A" | 1356 | 1301 | ||||
30 | A" | 1337 | 1283 | ||||
31 | A" | 1266 | 1214 | ||||
32 | A" | 1112 | 1067 | ||||
33 | A" | 952 | 913 | ||||
34 | A" | 812 | 779 | ||||
35 | A" | 750 | 720 | ||||
36 | A" | 254 | 244 | ||||
37 | A" | 177 | 170 | ||||
38 | A" | 113 | 108 | ||||
39 | A" | 98 | 94 |
A | B | C |
---|---|---|
0.53003 | 0.04425 | 0.04213 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.394 | -1.849 | 0.000 |
C2 | -0.227 | -0.989 | 0.000 |
C3 | 0.000 | 0.524 | 0.000 |
C4 | -1.318 | 1.306 | 0.000 |
C5 | -1.099 | 2.822 | 0.000 |
H6 | 0.902 | -3.106 | 0.000 |
H7 | -0.798 | -1.283 | 0.891 |
H8 | -0.798 | -1.283 | -0.891 |
H9 | 0.594 | 0.805 | -0.884 |
H10 | 0.594 | 0.805 | 0.884 |
H11 | -1.912 | 1.019 | 0.882 |
H12 | -1.912 | 1.019 | -0.882 |
H13 | -2.054 | 3.364 | 0.000 |
H14 | -0.532 | 3.135 | 0.888 |
H15 | -0.532 | 3.135 | -0.888 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8356 | 2.7527 | 4.1611 | 5.2952 | 1.3495 | 2.4328 | 2.4328 | 2.9097 | 2.9097 | 4.4649 | 4.4649 | 6.2506 | 5.4174 | 5.4174 | C2 | 1.8356 | 1.5296 | 2.5411 | 3.9094 | 2.3990 | 1.0977 | 1.0977 | 2.1615 | 2.1615 | 2.7653 | 2.7653 | 4.7206 | 4.2298 | 4.2298 | C3 | 2.7527 | 1.5296 | 1.5327 | 2.5473 | 3.7400 | 2.1663 | 2.1663 | 1.1014 | 1.1014 | 2.1630 | 2.1630 | 3.5049 | 2.8092 | 2.8092 | C4 | 4.1611 | 2.5411 | 1.5327 | 1.5318 | 4.9388 | 2.7867 | 2.7867 | 2.1655 | 2.1655 | 1.1018 | 1.1018 | 2.1853 | 2.1801 | 2.1801 | C5 | 5.2952 | 3.9094 | 2.5473 | 1.5318 | 6.2563 | 4.2111 | 4.2111 | 2.7779 | 2.7779 | 2.1663 | 2.1663 | 1.0983 | 1.0991 | 1.0991 | H6 | 1.3495 | 2.3990 | 3.7400 | 4.9388 | 6.2563 | 2.6465 | 2.6465 | 4.0210 | 4.0210 | 5.0699 | 5.0699 | 7.1128 | 6.4651 | 6.4651 | H7 | 2.4328 | 1.0977 | 2.1663 | 2.7867 | 4.2111 | 2.6465 | 1.7810 | 3.0729 | 2.5088 | 2.5568 | 3.1113 | 4.8950 | 4.4261 | 4.7700 | H8 | 2.4328 | 1.0977 | 2.1663 | 2.7867 | 4.2111 | 2.6465 | 1.7810 | 2.5088 | 3.0729 | 3.1113 | 2.5568 | 4.8950 | 4.7700 | 4.4261 | H9 | 2.9097 | 2.1615 | 1.1014 | 2.1655 | 2.7779 | 4.0210 | 3.0729 | 2.5088 | 1.7676 | 3.0734 | 2.5152 | 3.7873 | 3.1369 | 2.5885 | H10 | 2.9097 | 2.1615 | 1.1014 | 2.1655 | 2.7779 | 4.0210 | 2.5088 | 3.0729 | 1.7676 | 2.5152 | 3.0734 | 3.7873 | 2.5885 | 3.1369 | H11 | 4.4649 | 2.7653 | 2.1630 | 1.1018 | 2.1663 | 5.0699 | 2.5568 | 3.1113 | 3.0734 | 2.5152 | 1.7649 | 2.5098 | 2.5269 | 3.0855 | H12 | 4.4649 | 2.7653 | 2.1630 | 1.1018 | 2.1663 | 5.0699 | 3.1113 | 2.5568 | 2.5152 | 3.0734 | 1.7649 | 2.5098 | 3.0855 | 2.5269 | H13 | 6.2506 | 4.7206 | 3.5049 | 2.1853 | 1.0983 | 7.1128 | 4.8950 | 4.8950 | 3.7873 | 3.7873 | 2.5098 | 2.5098 | 1.7770 | 1.7770 | H14 | 5.4174 | 4.2298 | 2.8092 | 2.1801 | 1.0991 | 6.4651 | 4.4261 | 4.7700 | 3.1369 | 2.5885 | 2.5269 | 3.0855 | 1.7770 | 1.7761 | H15 | 5.4174 | 4.2298 | 2.8092 | 2.1801 | 1.0991 | 6.4651 | 4.7700 | 4.4261 | 2.5885 | 3.1369 | 3.0855 | 2.5269 | 1.7770 | 1.7761 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.431 | S1 | C2 | H7 | 109.487 | |
S1 | C2 | H8 | 109.487 | C2 | S1 | H6 | 96.545 | |
C2 | C3 | C4 | 112.155 | C2 | C3 | H9 | 109.402 | |
C2 | C3 | H10 | 109.402 | C3 | C2 | H7 | 109.991 | |
C3 | C2 | H8 | 109.991 | C3 | C4 | C5 | 112.452 | |
C3 | C4 | H11 | 109.282 | C3 | C4 | H12 | 109.282 | |
C4 | C3 | H9 | 109.502 | C4 | C3 | H10 | 109.502 | |
C4 | C5 | H13 | 111.314 | C4 | C5 | H14 | 110.853 | |
C4 | C5 | H15 | 110.853 | C5 | C4 | H11 | 109.605 | |
C5 | C4 | H12 | 109.605 | H7 | C2 | H8 | 108.437 | |
H9 | C3 | H10 | 106.727 | H11 | C4 | H12 | 106.432 | |
H13 | C5 | H14 | 107.938 | H13 | C5 | H15 | 107.938 | |
H14 | C5 | H15 | 107.801 |