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 | -96.020296 |
Energy at 298.15K | -96.027400 |
HF Energy | -95.663607 |
Nuclear repulsion energy | 47.131488 |
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 | 3118 | 2963 | 51.05 | |||
2 | A1 | 2710 | 2575 | 60.88 | |||
3 | A1 | 1341 | 1274 | 100.12 | |||
4 | A1 | 1178 | 1120 | 116.27 | |||
5 | A1 | 924 | 878 | 52.87 | |||
6 | A2 | 312 | 297 | 0.00 | |||
7 | E | 3241 | 3080 | 11.05 | |||
7 | E | 3241 | 3080 | 11.05 | |||
8 | E | 2395 | 2276 | 1568.16 | |||
8 | E | 2395 | 2276 | 1568.16 | |||
9 | E | 1482 | 1409 | 8.15 | |||
9 | E | 1482 | 1409 | 8.15 | |||
10 | E | 1286 | 1222 | 1.57 | |||
10 | E | 1286 | 1222 | 1.57 | |||
11 | E | 1139 | 1083 | 116.94 | |||
11 | E | 1139 | 1083 | 116.94 | |||
12 | E | 854 | 811 | 47.14 | |||
12 | E | 854 | 811 | 47.14 |
A | B | C |
---|---|---|
2.63261 | 0.67051 | 0.67051 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.796 |
N2 | 0.000 | 0.000 | 0.706 |
H3 | 0.000 | -1.045 | -1.131 |
H4 | -0.905 | 0.522 | -1.131 |
H5 | 0.905 | 0.522 | -1.131 |
H6 | 0.000 | 1.013 | 1.076 |
H7 | -0.877 | -0.507 | 1.076 |
H8 | 0.877 | -0.507 | 1.076 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5013 | 1.0974 | 1.0974 | 1.0974 | 2.1285 | 2.1285 | 2.1285 | N2 | 1.5013 | 2.1132 | 2.1132 | 2.1132 | 1.0787 | 1.0787 | 1.0787 | H3 | 1.0974 | 2.1132 | 1.8097 | 1.8097 | 3.0179 | 2.4356 | 2.4356 | H4 | 1.0974 | 2.1132 | 1.8097 | 1.8097 | 2.4356 | 2.4356 | 3.0179 | H5 | 1.0974 | 2.1132 | 1.8097 | 1.8097 | 2.4356 | 3.0179 | 2.4356 | H6 | 2.1285 | 1.0787 | 3.0179 | 2.4356 | 2.4356 | 1.7546 | 1.7546 | H7 | 2.1285 | 1.0787 | 2.4356 | 2.4356 | 3.0179 | 1.7546 | 1.7546 | H8 | 2.1285 | 1.0787 | 2.4356 | 3.0179 | 2.4356 | 1.7546 | 1.7546 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.098 | C1 | N2 | H7 | 110.098 | |
C1 | N2 | H8 | 110.098 | N2 | C1 | H3 | 107.801 | |
N2 | C1 | H4 | 107.801 | N2 | C1 | H5 | 107.801 | |
H3 | C1 | H4 | 111.089 | H3 | C1 | H5 | 111.089 | |
H4 | C1 | H5 | 111.089 | H6 | N2 | H7 | 108.837 | |
H6 | N2 | H8 | 108.837 | H7 | N2 | H8 | 108.837 |