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 | -568.138258 |
Energy at 298.15K | |
HF Energy | -567.313148 |
Nuclear repulsion energy | 205.309189 |
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' | 3324 | 3149 | 2.14 | |||
2 | A' | 3286 | 3113 | 0.23 | |||
3 | A' | 3281 | 3108 | 3.07 | |||
4 | A' | 1580 | 1496 | 23.03 | |||
5 | A' | 1477 | 1399 | 28.48 | |||
6 | A' | 1387 | 1314 | 5.89 | |||
7 | A' | 1296 | 1227 | 12.75 | |||
8 | A' | 1175 | 1113 | 3.67 | |||
9 | A' | 1084 | 1027 | 6.60 | |||
10 | A' | 909 | 861 | 16.50 | |||
11 | A' | 891 | 844 | 42.09 | |||
12 | A' | 783 | 741 | 1.14 | |||
13 | A' | 628 | 595 | 0.74 | |||
14 | A" | 940 | 891 | 0.00 | |||
15 | A" | 851 | 806 | 32.73 | |||
16 | A" | 767 | 726 | 21.35 | |||
17 | A" | 623 | 590 | 14.29 | |||
18 | A" | 477 | 451 | 0.00 |
A | B | C |
---|---|---|
0.28509 | 0.18356 | 0.11166 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.183 | 0.000 |
C2 | -1.196 | -0.066 | 0.000 |
C3 | 1.219 | -0.032 | 0.000 |
N4 | -0.739 | -1.280 | 0.000 |
C5 | 0.640 | -1.262 | 0.000 |
H6 | -2.248 | 0.177 | 0.000 |
H7 | 2.267 | 0.217 | 0.000 |
H8 | 1.175 | -2.200 | 0.000 |
S1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
S1 | 1.7287 | 1.7210 | 2.5714 | 2.5269 | 2.4628 | 2.4643 | 3.5811 | C2 | 1.7287 | 2.4150 | 1.2972 | 2.1908 | 1.0803 | 3.4743 | 3.1898 | C3 | 1.7210 | 2.4150 | 2.3223 | 1.3594 | 3.4737 | 1.0772 | 2.1686 | N4 | 2.5714 | 1.2972 | 2.3223 | 1.3792 | 2.0978 | 3.3585 | 2.1237 | C5 | 2.5269 | 2.1908 | 1.3594 | 1.3792 | 3.2268 | 2.1989 | 1.0801 | H6 | 2.4628 | 1.0803 | 3.4737 | 2.0978 | 3.2268 | 4.5156 | 4.1677 | H7 | 2.4643 | 3.4743 | 1.0772 | 3.3585 | 2.1989 | 4.5156 | 2.6525 | H8 | 3.5811 | 3.1898 | 2.1686 | 2.1237 | 1.0801 | 4.1677 | 2.6525 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | N4 | 115.642 | S1 | C2 | H6 | 120.756 | |
S1 | C3 | C5 | 109.674 | S1 | C3 | H7 | 121.737 | |
C2 | S1 | C3 | 88.863 | C2 | N4 | C5 | 109.841 | |
C3 | C5 | N4 | 115.981 | C3 | C5 | H8 | 125.085 | |
N4 | C2 | H6 | 123.602 | N4 | C5 | H8 | 118.934 | |
C5 | C3 | H7 | 128.590 |