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 | -568.779326 |
Energy at 298.15K | |
HF Energy | -568.528970 |
Nuclear repulsion energy | 203.731680 |
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' | 3285 | 3285 | 1.09 | 133.19 | 0.18 | 0.30 |
2 | A' | 3254 | 3254 | 0.10 | 109.61 | 0.25 | 0.40 |
3 | A' | 3248 | 3248 | 2.68 | 95.28 | 0.51 | 0.68 |
4 | A' | 1510 | 1510 | 20.42 | 6.80 | 0.07 | 0.14 |
5 | A' | 1426 | 1426 | 27.92 | 39.81 | 0.17 | 0.30 |
6 | A' | 1351 | 1351 | 2.33 | 3.12 | 0.65 | 0.79 |
7 | A' | 1253 | 1253 | 11.94 | 3.23 | 0.19 | 0.32 |
8 | A' | 1149 | 1149 | 5.25 | 4.72 | 0.46 | 0.63 |
9 | A' | 1062 | 1062 | 6.61 | 16.04 | 0.11 | 0.20 |
10 | A' | 885 | 885 | 2.57 | 1.11 | 0.27 | 0.42 |
11 | A' | 869 | 869 | 50.94 | 22.27 | 0.05 | 0.10 |
12 | A' | 751 | 751 | 0.17 | 3.40 | 0.73 | 0.84 |
13 | A' | 614 | 614 | 1.18 | 9.89 | 0.21 | 0.34 |
14 | A" | 912 | 912 | 1.05 | 0.33 | 0.75 | 0.86 |
15 | A" | 808 | 808 | 49.51 | 0.04 | 0.75 | 0.86 |
16 | A" | 733 | 733 | 21.48 | 0.18 | 0.75 | 0.86 |
17 | A" | 617 | 617 | 15.31 | 0.25 | 0.75 | 0.86 |
18 | A" | 469 | 469 | 0.00 | 0.42 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.28153 | 0.18032 | 0.10992 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.194 | 0.000 |
C2 | -1.208 | -0.069 | 0.000 |
C3 | 1.227 | -0.031 | 0.000 |
N4 | -0.737 | -1.290 | 0.000 |
C5 | 0.641 | -1.274 | 0.000 |
H6 | -2.267 | 0.177 | 0.000 |
H7 | 2.281 | 0.223 | 0.000 |
H8 | 1.185 | -2.215 | 0.000 |
S1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
S1 | 1.7477 | 1.7339 | 2.5910 | 2.5500 | 2.4842 | 2.4792 | 3.6089 | C2 | 1.7477 | 2.4357 | 1.3092 | 2.2078 | 1.0865 | 3.5019 | 3.2145 | C3 | 1.7339 | 2.4357 | 2.3328 | 1.3741 | 3.4999 | 1.0846 | 2.1843 | N4 | 2.5910 | 1.3092 | 2.3328 | 1.3783 | 2.1197 | 3.3764 | 2.1326 | C5 | 2.5500 | 2.2078 | 1.3741 | 1.3783 | 3.2501 | 2.2208 | 1.0865 | H6 | 2.4842 | 1.0865 | 3.4999 | 2.1197 | 3.2501 | 4.5482 | 4.1993 | H7 | 2.4792 | 3.5019 | 1.0846 | 3.3764 | 2.2208 | 4.5482 | 2.6737 | H8 | 3.6089 | 3.2145 | 2.1843 | 2.1326 | 1.0865 | 4.1993 | 2.6737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | N4 | 115.151 | S1 | C2 | H6 | 120.657 | |
S1 | C3 | C5 | 109.725 | S1 | C3 | H7 | 121.475 | |
C2 | S1 | C3 | 88.787 | C2 | N4 | C5 | 110.448 | |
C3 | C5 | N4 | 115.889 | C3 | C5 | H8 | 124.770 | |
N4 | C2 | H6 | 124.192 | N4 | C5 | H8 | 119.340 | |
C5 | C3 | H7 | 128.800 |