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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.080110 |
Energy at 298.15K | -96.087324 |
HF Energy | -95.707921 |
Nuclear repulsion energy | 47.834864 |
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 | 3168 | 2948 | 38.81 | |||
2 | A1 | 3135 | 2917 | 22.68 | |||
3 | A1 | 1463 | 1361 | 51.54 | |||
4 | A1 | 1413 | 1315 | 437.52 | |||
5 | A1 | 996 | 927 | 50.31 | |||
6 | A2 | 311 | 289 | 0.00 | |||
7 | E | 3277 | 3049 | 4.13 | |||
7 | E | 3277 | 3049 | 4.12 | |||
8 | E | 3113 | 2897 | 815.44 | |||
8 | E | 3113 | 2897 | 815.44 | |||
9 | E | 1571 | 1462 | 69.98 | |||
9 | E | 1571 | 1462 | 69.98 | |||
10 | E | 1539 | 1432 | 6.97 | |||
10 | E | 1539 | 1432 | 6.97 | |||
11 | E | 1285 | 1196 | 1.75 | |||
11 | E | 1285 | 1196 | 1.75 | |||
12 | E | 905 | 842 | 44.35 | |||
12 | E | 905 | 842 | 44.35 |
A | B | C |
---|---|---|
2.79497 | 0.67820 | 0.67820 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.793 |
N2 | 0.000 | 0.000 | 0.701 |
H3 | 0.000 | -1.030 | -1.132 |
H4 | -0.892 | 0.515 | -1.132 |
H5 | 0.892 | 0.515 | -1.132 |
H6 | 0.000 | 0.966 | 1.082 |
H7 | -0.837 | -0.483 | 1.082 |
H8 | 0.837 | -0.483 | 1.082 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4937 | 1.0846 | 1.0846 | 1.0846 | 2.1095 | 2.1095 | 2.1095 | N2 | 1.4937 | 2.1029 | 2.1029 | 2.1029 | 1.0389 | 1.0389 | 1.0389 | H3 | 1.0846 | 2.1029 | 1.7841 | 1.7841 | 2.9818 | 2.4300 | 2.4300 | H4 | 1.0846 | 2.1029 | 1.7841 | 1.7841 | 2.4300 | 2.4300 | 2.9818 | H5 | 1.0846 | 2.1029 | 1.7841 | 1.7841 | 2.4300 | 2.9818 | 2.4300 | H6 | 2.1095 | 1.0389 | 2.9818 | 2.4300 | 2.4300 | 1.6738 | 1.6738 | H7 | 2.1095 | 1.0389 | 2.4300 | 2.4300 | 2.9818 | 1.6738 | 1.6738 | H8 | 2.1095 | 1.0389 | 2.4300 | 2.9818 | 2.4300 | 1.6738 | 1.6738 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.539 | C1 | N2 | H7 | 111.539 | |
C1 | N2 | H8 | 111.539 | N2 | C1 | H3 | 108.250 | |
N2 | C1 | H4 | 108.250 | N2 | C1 | H5 | 108.250 | |
H3 | C1 | H4 | 110.664 | H3 | C1 | H5 | 110.664 | |
H4 | C1 | H5 | 110.664 | H6 | N2 | H7 | 107.326 | |
H6 | N2 | H8 | 107.326 | H7 | N2 | H8 | 107.326 |