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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.648396 |
Energy at 298.15K | -81.652762 |
HF Energy | -81.461707 |
Nuclear repulsion energy | 31.945639 |
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 | 3587 | 3441 | 18.22 | |||
2 | A1 | 2569 | 2465 | 91.60 | |||
3 | A1 | 1748 | 1677 | 76.80 | |||
4 | A1 | 1372 | 1316 | 69.66 | |||
5 | A1 | 1167 | 1120 | 0.63 | |||
6 | A2 | 877 | 841 | 0.00 | |||
7 | B1 | 1011 | 970 | 69.07 | |||
8 | B1 | 801 | 769 | 324.37 | |||
9 | B2 | 3689 | 3540 | 13.09 | |||
10 | B2 | 2646 | 2539 | 178.80 | |||
11 | B2 | 1191 | 1143 | 50.13 | |||
12 | B2 | 777 | 745 | 0.02 |
A | B | C |
---|---|---|
4.58120 | 0.89802 | 0.75084 |
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 | 0.620 |
H3 | 0.000 | 1.050 | -1.379 |
H4 | 0.000 | -1.050 | -1.379 |
H5 | 0.000 | 0.850 | 1.172 |
H6 | 0.000 | -0.850 | 1.172 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4057 | 1.2062 | 1.2062 | 2.1337 | 2.1337 | N2 | 1.4057 | 2.2580 | 2.2580 | 1.0132 | 1.0132 | H3 | 1.2062 | 2.2580 | 2.1005 | 2.5581 | 3.1804 | H4 | 1.2062 | 2.2580 | 2.1005 | 3.1804 | 2.5581 | H5 | 2.1337 | 1.0132 | 2.5581 | 3.1804 | 1.7001 | H6 | 2.1337 | 1.0132 | 3.1804 | 2.5581 | 1.7001 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 122.969 | B1 | N2 | H6 | 122.969 | |
N2 | B1 | H3 | 119.459 | N2 | B1 | H4 | 119.459 | |
H3 | B1 | H4 | 121.083 | H5 | N2 | H6 | 114.062 |