Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -132.322820 |
Energy at 298.15K | -132.325548 |
HF Energy | -131.808770 |
Nuclear repulsion energy | 62.955727 |
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' | 3400 | 3226 | 2.37 | |||
2 | A' | 3395 | 3220 | 17.24 | |||
3 | A' | 1738 | 1649 | 5.24 | |||
4 | A' | 1376 | 1305 | 12.82 | |||
5 | A' | 1084 | 1029 | 1.14 | |||
6 | A' | 903 | 857 | 24.80 | |||
7 | A' | 552 | 524 | 79.69 | |||
8 | A" | 3341 | 3169 | 15.34 | |||
9 | A" | 1159 | 1100 | 38.53 | |||
10 | A" | 978 | 927 | 13.52 | |||
11 | A" | 744 | 706 | 6.35 | |||
12 | A" | 552 | 524 | 2.97 |
A | B | C |
---|---|---|
1.04599 | 0.80436 | 0.47715 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.035 | 0.903 | 0.000 |
C2 | -0.035 | -0.478 | 0.643 |
C3 | -0.035 | -0.478 | -0.643 |
H4 | 0.943 | 1.211 | 0.000 |
H5 | -0.143 | -0.895 | 1.627 |
H6 | -0.143 | -0.895 | -1.627 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5232 | 1.5232 | 1.0248 | 2.4267 | 2.4267 | C2 | 1.5232 | 1.2853 | 2.0549 | 1.0739 | 2.3096 | C3 | 1.5232 | 1.2853 | 2.0549 | 2.3096 | 1.0739 | H4 | 1.0248 | 2.0549 | 2.0549 | 2.8739 | 2.8739 | H5 | 2.4267 | 1.0739 | 2.3096 | 2.8739 | 3.2530 | H6 | 2.4267 | 2.3096 | 1.0739 | 2.8739 | 3.2530 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.045 | N1 | C2 | H5 | 137.586 | |
N1 | C3 | C2 | 65.045 | N1 | C3 | H6 | 137.586 | |
C2 | N1 | C3 | 49.909 | C2 | N1 | H4 | 105.844 | |
C2 | C3 | H6 | 156.373 | C3 | N1 | H4 | 105.844 | |
C3 | C2 | H5 | 156.373 |