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 | -111.519893 |
Energy at 298.15K | -111.525353 |
HF Energy | -111.167692 |
Nuclear repulsion energy | 41.375383 |
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 | 3583 | 3391 | 0.90 | |||
2 | A | 3473 | 3287 | 3.61 | |||
3 | A | 1752 | 1658 | 15.03 | |||
4 | A | 1386 | 1312 | 6.64 | |||
5 | A | 1167 | 1105 | 14.06 | |||
6 | A | 912 | 863 | 57.76 | |||
7 | A | 417 | 395 | 52.54 | |||
8 | B | 3587 | 3396 | 0.04 | |||
9 | B | 3461 | 3276 | 15.42 | |||
10 | B | 1740 | 1646 | 16.42 | |||
11 | B | 1349 | 1277 | 7.62 | |||
12 | B | 1091 | 1032 | 158.07 |
A | B | C |
---|---|---|
4.72834 | 0.80722 | 0.80722 |
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 | 1.102 | 0.841 |
H4 | 0.227 | -1.102 | 0.841 |
H5 | 0.939 | 1.020 | -0.316 |
H6 | -0.939 | -1.020 | -0.316 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4309 | 1.0203 | 2.0481 | 1.0164 | 1.9880 | N2 | 1.4309 | 2.0481 | 1.0203 | 1.9880 | 1.0164 | H3 | 1.0203 | 2.0481 | 2.2505 | 1.6453 | 2.5200 | H4 | 2.0481 | 1.0203 | 2.2505 | 2.5200 | 1.6453 | H5 | 1.0164 | 1.9880 | 1.6453 | 2.5200 | 2.7733 | H6 | 1.9880 | 1.0164 | 2.5200 | 1.6453 | 2.7733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 112.270 | N1 | N2 | H6 | 107.444 | |
N2 | N1 | H3 | 112.270 | N2 | N1 | H5 | 107.444 | |
H3 | N1 | H5 | 107.771 | H4 | N2 | H6 | 107.771 |
Electronic state