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 | -130.372475 |
Energy at 298.15K | -130.374862 |
HF Energy | -130.174710 |
Nuclear repulsion energy | 57.872548 |
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' | 3538 | 3145 | 2.32 | |||
2 | A' | 3457 | 3073 | 39.81 | |||
3 | A' | 2167 | 1926 | 27.85 | |||
4 | A' | 1599 | 1422 | 0.52 | |||
5 | A' | 1203 | 1069 | 98.66 | |||
6 | A' | 1144 | 1017 | 20.46 | |||
7 | A' | 813 | 723 | 40.42 | |||
8 | A' | 424 | 377 | 15.99 | |||
9 | A" | 3609 | 3208 | 3.08 | |||
10 | A" | 1109 | 986 | 0.30 | |||
11 | A" | 1019 | 906 | 24.54 | |||
12 | A" | 377 | 335 | 0.12 |
A | B | C |
---|---|---|
6.20478 | 0.30603 | 0.30137 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.780 | -1.013 | 0.000 |
C2 | 0.000 | 0.062 | 0.000 |
N3 | -0.923 | 0.955 | 0.000 |
H4 | 1.126 | -1.457 | 0.941 |
H5 | 1.126 | -1.457 | -0.941 |
H6 | -0.472 | 1.930 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3284 | 2.6028 | 1.0963 | 1.0963 | 3.1979 | C2 | 1.3284 | 1.2843 | 2.1122 | 2.1122 | 1.9262 | N3 | 2.6028 | 1.2843 | 3.3020 | 3.3020 | 1.0741 | H4 | 1.0963 | 2.1122 | 3.3020 | 1.8815 | 3.8612 | H5 | 1.0963 | 2.1122 | 3.3020 | 1.8815 | 3.8612 | H6 | 3.1979 | 1.9262 | 1.0741 | 3.8612 | 3.8612 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 170.020 | C2 | C1 | H4 | 120.877 | |
C2 | C1 | H5 | 120.877 | C2 | N3 | H6 | 109.198 | |
H4 | C1 | H5 | 118.208 |