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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -111.709850 |
Energy at 298.15K | -111.715289 |
HF Energy | -111.235077 |
Nuclear repulsion energy | 41.694316 |
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 | 3630 | 3448 | 6.61 | |||
2 | A | 3521 | 3344 | 0.74 | |||
3 | A | 1689 | 1604 | 10.10 | |||
4 | A | 1340 | 1273 | 4.63 | |||
5 | A | 1137 | 1080 | 11.30 | |||
6 | A | 832 | 790 | 59.95 | |||
7 | A | 432 | 410 | 38.63 | |||
8 | B | 3634 | 3451 | 10.93 | |||
9 | B | 3518 | 3341 | 4.53 | |||
10 | B | 1677 | 1593 | 13.91 | |||
11 | B | 1307 | 1241 | 6.07 | |||
12 | B | 996 | 946 | 123.22 |
A | B | C |
---|---|---|
4.85891 | 0.81745 | 0.81673 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.715 | -0.075 |
N2 | 0.000 | -0.715 | -0.075 |
H3 | -0.227 | 1.091 | 0.836 |
H4 | 0.227 | -1.091 | 0.836 |
H5 | 0.934 | 1.016 | -0.310 |
H6 | -0.934 | -1.016 | -0.310 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4291 | 1.0117 | 2.0354 | 1.0086 | 1.9801 | N2 | 1.4291 | 2.0354 | 1.0117 | 1.9801 | 1.0086 | H3 | 1.0117 | 2.0354 | 2.2294 | 1.6325 | 2.5003 | H4 | 2.0354 | 1.0117 | 2.2294 | 2.5003 | 1.6325 | H5 | 1.0086 | 1.9801 | 1.6325 | 2.5003 | 2.7595 | H6 | 1.9801 | 1.0086 | 2.5003 | 1.6325 | 2.7595 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.867 | N1 | N2 | H6 | 107.385 | |
N2 | N1 | H3 | 111.867 | N2 | N1 | H5 | 107.385 | |
H3 | N1 | H5 | 107.806 | H4 | N2 | H6 | 107.806 |