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 | -132.368887 |
Energy at 298.15K | -132.371460 |
HF Energy | -131.907348 |
Nuclear repulsion energy | 59.404762 |
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' | 3523 | 3365 | 12.57 | |||
2 | A' | 3204 | 3060 | 5.32 | |||
3 | A' | 2140 | 2044 | 291.58 | |||
4 | A' | 1466 | 1401 | 2.09 | |||
5 | A' | 1162 | 1110 | 30.73 | |||
6 | A' | 1075 | 1027 | 168.91 | |||
7 | A' | 736 | 702 | 88.68 | |||
8 | A' | 466 | 445 | 20.77 | |||
9 | A" | 3302 | 3154 | 0.04 | |||
10 | A" | 1018 | 972 | 0.03 | |||
11 | A" | 939 | 897 | 51.10 | |||
12 | A" | 416 | 397 | 0.15 |
A | B | C |
---|---|---|
6.60367 | 0.32144 | 0.31551 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.035 | -1.254 | 0.000 |
C2 | 0.000 | 0.060 | 0.000 |
N3 | -0.078 | 1.288 | 0.000 |
H4 | -0.041 | -1.797 | 0.937 |
H5 | -0.041 | -1.797 | -0.937 |
H6 | 0.837 | 1.740 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3154 | 2.5432 | 1.0826 | 1.0826 | 3.1189 | C2 | 1.3154 | 1.2304 | 2.0807 | 2.0807 | 1.8767 | N3 | 2.5432 | 1.2304 | 3.2247 | 3.2247 | 1.0203 | H4 | 1.0826 | 2.0807 | 3.2247 | 1.8737 | 3.7630 | H5 | 1.0826 | 2.0807 | 3.2247 | 1.8737 | 3.7630 | H6 | 3.1189 | 1.8767 | 1.0203 | 3.7630 | 3.7630 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 174.848 | C2 | C1 | H4 | 120.073 | |
C2 | C1 | H5 | 120.073 | C2 | N3 | H6 | 112.652 | |
H4 | C1 | H5 | 119.846 |