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 | -95.947163 |
Energy at 298.15K | -95.954135 |
HF Energy | -95.630520 |
Nuclear repulsion energy | 47.191213 |
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 | 3174 | 2932 | 26.59 | |||
2 | A1 | 2618 | 2418 | 53.71 | |||
3 | A1 | 1417 | 1309 | 77.68 | |||
4 | A1 | 1196 | 1105 | 26.48 | |||
5 | A1 | 917 | 847 | 37.15 | |||
6 | A2 | 297 | 274 | 0.00 | |||
7 | E | 3272 | 3023 | 10.36 | |||
7 | E | 3272 | 3023 | 10.36 | |||
8 | E | 1763 | 1628 | 2885.29 | |||
8 | E | 1763 | 1628 | 2885.28 | |||
9 | E | 1560 | 1441 | 42.15 | |||
9 | E | 1560 | 1441 | 42.15 | |||
10 | E | 1288 | 1189 | 0.07 | |||
10 | E | 1288 | 1189 | 0.07 | |||
11 | E | 923 | 853 | 311.47 | |||
11 | E | 923 | 853 | 311.46 | |||
12 | E | 815 | 753 | 1563.11 | |||
12 | E | 815 | 753 | 1563.11 |
A | B | C |
---|---|---|
2.63759 | 0.67261 | 0.67261 |
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 | 0.707 |
H3 | 0.000 | -1.033 | -1.131 |
H4 | -0.895 | 0.516 | -1.131 |
H5 | 0.895 | 0.516 | -1.131 |
H6 | 0.000 | 1.023 | 1.069 |
H7 | -0.886 | -0.512 | 1.069 |
H8 | 0.886 | -0.512 | 1.069 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5000 | 1.0867 | 1.0867 | 1.0867 | 2.1249 | 2.1249 | 2.1249 | N2 | 1.5000 | 2.1081 | 2.1081 | 2.1081 | 1.0855 | 1.0855 | 1.0855 | H3 | 1.0867 | 2.1081 | 1.7890 | 1.7890 | 3.0113 | 2.4285 | 2.4285 | H4 | 1.0867 | 2.1081 | 1.7890 | 1.7890 | 2.4285 | 2.4285 | 3.0113 | H5 | 1.0867 | 2.1081 | 1.7890 | 1.7890 | 2.4285 | 3.0113 | 2.4285 | H6 | 2.1249 | 1.0855 | 3.0113 | 2.4285 | 2.4285 | 1.7723 | 1.7723 | H7 | 2.1249 | 1.0855 | 2.4285 | 2.4285 | 3.0113 | 1.7723 | 1.7723 | H8 | 2.1249 | 1.0855 | 2.4285 | 3.0113 | 2.4285 | 1.7723 | 1.7723 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.501 | C1 | N2 | H7 | 109.501 | |
C1 | N2 | H8 | 109.501 | N2 | C1 | H3 | 108.108 | |
N2 | C1 | H4 | 108.108 | N2 | C1 | H5 | 108.108 | |
H3 | C1 | H4 | 110.799 | H3 | C1 | H5 | 110.799 | |
H4 | C1 | H5 | 110.799 | H6 | N2 | H7 | 109.441 | |
H6 | N2 | H8 | 109.441 | H7 | N2 | H8 | 109.441 |