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 | -95.958787 |
Energy at 298.15K | -95.965832 |
HF Energy | -95.630014 |
Nuclear repulsion energy | 47.012856 |
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 | 3146 | 2965 | 29.10 | |||
2 | A1 | 2582 | 2432 | 59.09 | |||
3 | A1 | 1376 | 1297 | 100.78 | |||
4 | A1 | 1162 | 1095 | 30.24 | |||
5 | A1 | 873 | 822 | 24.27 | |||
6 | A2 | 297 | 280 | 0.00 | |||
7 | E | 3258 | 3069 | 11.87 | |||
7 | E | 3258 | 3069 | 11.87 | |||
8 | E | 2203 | 2076 | 1278.38 | |||
8 | E | 2203 | 2076 | 1278.39 | |||
9 | E | 1545 | 1455 | 7.08 | |||
9 | E | 1545 | 1455 | 7.08 | |||
10 | E | 1259 | 1186 | 3.68 | |||
10 | E | 1259 | 1186 | 3.69 | |||
11 | E | 1070 | 1008 | 186.05 | |||
11 | E | 1070 | 1008 | 186.05 | |||
12 | E | 872 | 822 | 20.19 | |||
12 | E | 872 | 822 | 20.19 |
A | B | C |
---|---|---|
2.61233 | 0.66787 | 0.66787 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.798 |
N2 | 0.000 | 0.000 | 0.709 |
H3 | 0.000 | -1.036 | -1.131 |
H4 | -0.897 | 0.518 | -1.131 |
H5 | 0.897 | 0.518 | -1.131 |
H6 | 0.000 | 1.030 | 1.071 |
H7 | -0.892 | -0.515 | 1.071 |
H8 | 0.892 | -0.515 | 1.071 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5071 | 1.0884 | 1.0884 | 1.0884 | 2.1337 | 2.1337 | 2.1337 | N2 | 1.5071 | 2.1117 | 2.1117 | 2.1117 | 1.0915 | 1.0915 | 1.0915 | H3 | 1.0884 | 2.1117 | 1.7948 | 1.7948 | 3.0192 | 2.4319 | 2.4319 | H4 | 1.0884 | 2.1117 | 1.7948 | 1.7948 | 2.4319 | 2.4319 | 3.0192 | H5 | 1.0884 | 2.1117 | 1.7948 | 1.7948 | 2.4319 | 3.0192 | 2.4319 | H6 | 2.1337 | 1.0915 | 3.0192 | 2.4319 | 2.4319 | 1.7837 | 1.7837 | H7 | 2.1337 | 1.0915 | 2.4319 | 2.4319 | 3.0192 | 1.7837 | 1.7837 | H8 | 2.1337 | 1.0915 | 2.4319 | 3.0192 | 2.4319 | 1.7837 | 1.7837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.347 | C1 | N2 | H7 | 109.347 | |
C1 | N2 | H8 | 109.347 | N2 | C1 | H3 | 107.810 | |
N2 | C1 | H4 | 107.810 | N2 | C1 | H5 | 107.810 | |
H3 | C1 | H4 | 111.081 | H3 | C1 | H5 | 111.081 | |
H4 | C1 | H5 | 111.081 | H6 | N2 | H7 | 109.595 | |
H6 | N2 | H8 | 109.595 | H7 | N2 | H8 | 109.595 |