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 | -111.636589 |
Energy at 298.15K | -111.642058 |
HF Energy | -111.190340 |
Nuclear repulsion energy | 41.684463 |
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 | 3668 | 3668 | 0.20 | |||
2 | A | 3573 | 3573 | 0.29 | |||
3 | A | 1738 | 1738 | 12.36 | |||
4 | A | 1390 | 1390 | 5.78 | |||
5 | A | 1173 | 1173 | 9.93 | |||
6 | A | 904 | 904 | 54.54 | |||
7 | A | 420 | 420 | 43.96 | |||
8 | B | 3674 | 3674 | 3.28 | |||
9 | B | 3564 | 3564 | 7.76 | |||
10 | B | 1727 | 1727 | 14.29 | |||
11 | B | 1351 | 1351 | 7.55 | |||
12 | B | 1074 | 1074 | 142.21 |
A | B | C |
---|---|---|
4.82385 | 0.81852 | 0.81667 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.716 | -0.079 |
N2 | 0.000 | -0.716 | -0.079 |
H3 | -0.218 | 1.081 | 0.840 |
H4 | 0.218 | -1.081 | 0.840 |
H5 | 0.944 | 1.004 | -0.287 |
H6 | -0.944 | -1.004 | -0.287 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4322 | 1.0120 | 2.0298 | 1.0089 | 1.9736 | N2 | 1.4322 | 2.0298 | 1.0120 | 1.9736 | 1.0089 | H3 | 1.0120 | 2.0298 | 2.2053 | 1.6205 | 2.4790 | H4 | 2.0298 | 1.0120 | 2.2053 | 2.4790 | 1.6205 | H5 | 1.0089 | 1.9736 | 1.6205 | 2.4790 | 2.7569 | H6 | 1.9736 | 1.0089 | 2.4790 | 1.6205 | 2.7569 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.127 | N1 | N2 | H6 | 106.608 | |
N2 | N1 | H3 | 111.127 | N2 | N1 | H5 | 106.608 | |
H3 | N1 | H5 | 106.617 | H4 | N2 | H6 | 106.617 |