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 | -131.351747 |
Energy at 298.15K | -131.354305 |
HF Energy | -131.074776 |
Nuclear repulsion energy | 60.758461 |
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' | 3211 | 2988 | 1.55 | |||
2 | A' | 3119 | 2902 | 15.49 | |||
3 | A' | 1978 | 1841 | 242.25 | |||
4 | A' | 1576 | 1467 | 1.50 | |||
5 | A' | 1230 | 1144 | 9.91 | |||
6 | A' | 848 | 789 | 541.66 | |||
7 | A' | 821 | 764 | 139.86 | |||
8 | A' | 494 | 459 | 40.66 | |||
9 | A" | 3312 | 3082 | 9.01 | |||
10 | A" | 1221 | 1136 | 6.22 | |||
11 | A" | 1013 | 943 | 8.82 | |||
12 | A" | 358 | 333 | 6.63 |
A | B | C |
---|---|---|
6.73695 | 0.34748 | 0.34031 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.141 | -1.178 | 0.000 |
N2 | 0.000 | 0.100 | 0.000 |
C3 | -0.288 | 1.291 | 0.000 |
H4 | 0.196 | -1.718 | 0.935 |
H5 | 0.196 | -1.718 | -0.935 |
H6 | 0.494 | 2.056 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2866 | 2.5067 | 1.0807 | 1.0807 | 3.2534 | N2 | 1.2866 | 1.2253 | 2.0537 | 2.0537 | 2.0167 | C3 | 2.5067 | 1.2253 | 3.1877 | 3.1877 | 1.0940 | H4 | 1.0807 | 2.0537 | 3.1877 | 1.8701 | 3.8987 | H5 | 1.0807 | 2.0537 | 3.1877 | 1.8701 | 3.8987 | H6 | 3.2534 | 2.0167 | 1.0940 | 3.8987 | 3.8987 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 172.664 | N2 | C1 | H4 | 120.094 | |
N2 | C1 | H5 | 120.094 | N2 | C3 | H6 | 120.707 | |
H4 | C1 | H5 | 119.811 |