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 | -132.395189 |
Energy at 298.15K | -132.397887 |
HF Energy | -131.825493 |
Nuclear repulsion energy | 62.981720 |
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' | 3355 | 3200 | ||||
2 | A' | 3351 | 3196 | ||||
3 | A' | 1726 | 1646 | ||||
4 | A' | 1361 | 1298 | ||||
5 | A' | 1066 | 1016 | ||||
6 | A' | 884 | 843 | ||||
7 | A' | 531 | 506 | ||||
8 | A" | 3294 | 3142 | ||||
9 | A" | 1153 | 1100 | ||||
10 | A" | 973 | 928 | ||||
11 | A" | 714 | 681 | ||||
12 | A" | 562 | 536 |
A | B | C |
---|---|---|
1.04967 | 0.80345 | 0.47709 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.036 | 0.902 | 0.000 |
C2 | -0.036 | -0.479 | 0.641 |
C3 | -0.036 | -0.479 | -0.641 |
H4 | 0.934 | 1.232 | 0.000 |
H5 | -0.126 | -0.898 | 1.626 |
H6 | -0.126 | -0.898 | -1.626 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5222 | 1.5222 | 1.0249 | 2.4269 | 2.4269 | C2 | 1.5222 | 1.2830 | 2.0687 | 1.0737 | 2.3077 | C3 | 1.5222 | 1.2830 | 2.0687 | 2.3077 | 1.0737 | H4 | 1.0249 | 2.0687 | 2.0687 | 2.8814 | 2.8814 | H5 | 2.4269 | 1.0737 | 2.3077 | 2.8814 | 3.2522 | H6 | 2.4269 | 2.3077 | 1.0737 | 2.8814 | 3.2522 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.076 | N1 | C2 | H5 | 137.746 | |
N1 | C3 | C2 | 65.076 | N1 | C3 | H6 | 137.746 | |
C2 | N1 | C3 | 49.848 | C2 | N1 | H4 | 106.990 | |
C2 | C3 | H6 | 156.492 | C3 | N1 | H4 | 106.990 | |
C3 | C2 | H5 | 156.492 |