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 | -132.409487 |
Energy at 298.15K | -132.412163 |
HF Energy | -131.827656 |
Nuclear repulsion energy | 62.774314 |
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' | 3349 | 3259 | ||||
2 | A' | 3336 | 3247 | ||||
3 | A' | 1708 | 1662 | ||||
4 | A' | 1360 | 1324 | ||||
5 | A' | 1048 | 1020 | ||||
6 | A' | 871 | 848 | ||||
7 | A' | 539 | 524 | ||||
8 | A" | 3287 | 3199 | ||||
9 | A" | 1138 | 1107 | ||||
10 | A" | 966 | 940 | ||||
11 | A" | 718 | 699 | ||||
12 | A" | 528 | 514 |
A | B | C |
---|---|---|
1.04639 | 0.79472 | 0.47354 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.036 | 0.908 | 0.000 |
C2 | -0.036 | -0.482 | 0.643 |
C3 | -0.036 | -0.482 | -0.643 |
H4 | 0.938 | 1.228 | 0.000 |
H5 | -0.123 | -0.901 | 1.627 |
H6 | -0.123 | -0.901 | -1.627 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5309 | 1.5309 | 1.0257 | 2.4344 | 2.4344 | C2 | 1.5309 | 1.2855 | 2.0705 | 1.0732 | 2.3095 | C3 | 1.5309 | 1.2855 | 2.0705 | 2.3095 | 1.0732 | H4 | 1.0257 | 2.0705 | 2.0705 | 2.8823 | 2.8823 | H5 | 2.4344 | 1.0732 | 2.3095 | 2.8823 | 3.2534 | H6 | 2.4344 | 2.3095 | 1.0732 | 2.8823 | 3.2534 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.174 | N1 | C2 | H5 | 137.716 | |
N1 | C3 | C2 | 65.174 | N1 | C3 | H6 | 137.716 | |
C2 | N1 | C3 | 49.652 | C2 | N1 | H4 | 106.489 | |
C2 | C3 | H6 | 156.467 | C3 | N1 | H4 | 106.489 | |
C3 | C2 | H5 | 156.467 |