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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -186.069925 |
Energy at 298.15K | |
HF Energy | -185.642810 |
Nuclear repulsion energy | 90.079075 |
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' | 3216 | 3099 | 12.00 | |||
2 | A' | 3085 | 2972 | 14.86 | |||
3 | A' | 2202 | 2122 | 11.68 | |||
4 | A' | 1656 | 1596 | 15.93 | |||
5 | A' | 1514 | 1459 | 12.32 | |||
6 | A' | 1236 | 1191 | 3.10 | |||
7 | A' | 868 | 836 | 2.91 | |||
8 | A' | 569 | 548 | 1.84 | |||
9 | A' | 227 | 219 | 7.09 | |||
10 | A" | 1079 | 1039 | 25.68 | |||
11 | A" | 754 | 727 | 0.08 | |||
12 | A" | 277 | 267 | 9.19 |
A | B | C |
---|---|---|
2.27738 | 0.16866 | 0.15703 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.135 | -1.605 | 0.000 |
N2 | -0.589 | -0.521 | 0.000 |
C3 | 0.000 | 0.731 | 0.000 |
N4 | 0.353 | 1.867 | 0.000 |
H5 | -0.391 | -2.560 | 0.000 |
H6 | 1.232 | -1.620 | 0.000 |
C1 | N2 | C3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3041 | 2.3405 | 3.4788 | 1.0901 | 1.0973 | N2 | 1.3041 | 1.3836 | 2.5664 | 2.0492 | 2.1272 | C3 | 2.3405 | 1.3836 | 1.1889 | 3.3147 | 2.6546 | N4 | 3.4788 | 2.5664 | 1.1889 | 4.4889 | 3.5958 | H5 | 1.0901 | 2.0492 | 3.3147 | 4.4889 | 1.8755 | H6 | 1.0973 | 2.1272 | 2.6546 | 3.5958 | 1.8755 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 121.087 | N2 | C1 | H5 | 117.449 | |
N2 | C1 | H6 | 124.489 | N2 | C3 | N4 | 172.076 | |
H5 | C1 | H6 | 118.062 |