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 | -111.621821 |
Energy at 298.15K | -111.627302 |
HF Energy | -111.210742 |
Nuclear repulsion energy | 41.637329 |
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 | 3640 | 3453 | 0.02 | |||
2 | A | 3528 | 3347 | 1.69 | |||
3 | A | 1705 | 1617 | 13.44 | |||
4 | A | 1366 | 1296 | 6.62 | |||
5 | A | 1162 | 1102 | 11.26 | |||
6 | A | 892 | 846 | 70.50 | |||
7 | A | 442 | 419 | 42.75 | |||
8 | B | 3645 | 3458 | 1.67 | |||
9 | B | 3520 | 3339 | 12.81 | |||
10 | B | 1683 | 1596 | 15.50 | |||
11 | B | 1330 | 1262 | 7.83 | |||
12 | B | 1056 | 1002 | 142.71 |
A | B | C |
---|---|---|
4.80907 | 0.81782 | 0.81600 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.715 | -0.078 |
N2 | 0.000 | -0.715 | -0.078 |
H3 | -0.224 | 1.089 | 0.840 |
H4 | 0.224 | -1.089 | 0.840 |
H5 | 0.943 | 1.007 | -0.296 |
H6 | -0.943 | -1.007 | -0.296 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4305 | 1.0156 | 2.0366 | 1.0113 | 1.9761 | N2 | 1.4305 | 2.0366 | 1.0156 | 1.9761 | 1.0113 | H3 | 1.0156 | 2.0366 | 2.2241 | 1.6306 | 2.4904 | H4 | 2.0366 | 1.0156 | 2.2241 | 2.4904 | 1.6306 | H5 | 1.0113 | 1.9761 | 1.6306 | 2.4904 | 2.7602 | H6 | 1.9761 | 1.0113 | 2.4904 | 1.6306 | 2.7602 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.608 | N1 | N2 | H6 | 106.788 | |
N2 | N1 | H3 | 111.608 | N2 | N1 | H5 | 106.788 | |
H3 | N1 | H5 | 107.115 | H4 | N2 | H6 | 107.115 |