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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.814587 |
Energy at 298.15K | -81.818839 |
HF Energy | -81.504840 |
Nuclear repulsion energy | 32.011444 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3611 | 3611 | 24.46 | |||
2 | A1 | 2582 | 2582 | 101.06 | |||
3 | A1 | 1658 | 1658 | 73.99 | |||
4 | A1 | 1348 | 1348 | 73.71 | |||
5 | A1 | 1147 | 1147 | 0.69 | |||
6 | A2 | 847 | 847 | 0.00 | |||
7 | B1 | 1010 | 1010 | 24.64 | |||
8 | B1 | 601 | 601 | 180.44 | |||
9 | B2 | 3717 | 3717 | 25.16 | |||
10 | B2 | 2660 | 2660 | 167.27 | |||
11 | B2 | 1137 | 1137 | 35.85 | |||
12 | B2 | 733 | 733 | 0.97 |
A | B | C |
---|---|---|
4.55435 | 0.90494 | 0.75494 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.785 |
N2 | 0.000 | 0.000 | 0.617 |
H3 | 0.000 | 1.057 | -1.366 |
H4 | 0.000 | -1.057 | -1.366 |
H5 | 0.000 | 0.848 | 1.169 |
H6 | 0.000 | -0.848 | 1.169 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4022 | 1.2062 | 1.2062 | 2.1306 | 2.1306 | N2 | 1.4022 | 2.2470 | 2.2470 | 1.0118 | 1.0118 | H3 | 1.2062 | 2.2470 | 2.1146 | 2.5438 | 3.1711 | H4 | 1.2062 | 2.2470 | 2.1146 | 3.1711 | 2.5438 | H5 | 2.1306 | 1.0118 | 2.5438 | 3.1711 | 1.6952 | H6 | 2.1306 | 1.0118 | 3.1711 | 2.5438 | 1.6952 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.100 | B1 | N2 | H6 | 123.100 | |
N2 | B1 | H3 | 118.768 | N2 | B1 | H4 | 118.768 | |
H3 | B1 | H4 | 122.465 | H5 | N2 | H6 | 113.801 |