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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -111.750981 |
Energy at 298.15K | -111.756421 |
HF Energy | -111.634958 |
Nuclear repulsion energy | 41.412330 |
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 | 3548 | 3400 | 0.81 | |||
2 | A | 3445 | 3302 | 5.45 | |||
3 | A | 1690 | 1620 | 9.07 | |||
4 | A | 1357 | 1301 | 5.74 | |||
5 | A | 1136 | 1089 | 8.57 | |||
6 | A | 857 | 821 | 50.79 | |||
7 | A | 412 | 395 | 39.90 | |||
8 | B | 3555 | 3407 | 0.07 | |||
9 | B | 3430 | 3288 | 22.15 | |||
10 | B | 1676 | 1606 | 8.40 | |||
11 | B | 1317 | 1263 | 6.72 | |||
12 | B | 1053 | 1009 | 115.73 |
A | B | C |
---|---|---|
4.71707 | 0.81255 | 0.80929 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.718 | -0.082 |
N2 | 0.000 | -0.718 | -0.082 |
H3 | -0.219 | 1.089 | 0.847 |
H4 | 0.219 | -1.089 | 0.847 |
H5 | 0.960 | 1.005 | -0.273 |
H6 | -0.960 | -1.005 | -0.273 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4365 | 1.0243 | 2.0443 | 1.0200 | 1.9819 | N2 | 1.4365 | 2.0443 | 1.0243 | 1.9819 | 1.0200 | H3 | 1.0243 | 2.0443 | 2.2223 | 1.6286 | 2.4881 | H4 | 2.0443 | 1.0243 | 2.2223 | 2.4881 | 1.6286 | H5 | 1.0200 | 1.9819 | 1.6286 | 2.4881 | 2.7797 | H6 | 1.9819 | 1.0200 | 2.4881 | 1.6286 | 2.7797 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.240 | N1 | N2 | H6 | 106.331 | |
N2 | N1 | H3 | 111.240 | N2 | N1 | H5 | 106.331 | |
H3 | N1 | H5 | 105.620 | H4 | N2 | H6 | 105.620 |