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 | 1A |
hartrees | |
---|---|
Energy at 0K | -170.633592 |
Energy at 298.15K | -170.640198 |
HF Energy | -170.092472 |
Nuclear repulsion energy | 82.032110 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3889 | 3632 | 20.12 | |||
2 | A | 3686 | 3442 | 4.19 | |||
3 | A | 3585 | 3348 | 1.20 | |||
4 | A | 3208 | 2995 | 27.04 | |||
5 | A | 3121 | 2915 | 51.23 | |||
6 | A | 1717 | 1603 | 38.07 | |||
7 | A | 1561 | 1457 | 0.15 | |||
8 | A | 1459 | 1362 | 50.37 | |||
9 | A | 1417 | 1324 | 0.90 | |||
10 | A | 1395 | 1303 | 3.35 | |||
11 | A | 1184 | 1106 | 46.90 | |||
12 | A | 1128 | 1054 | 28.92 | |||
13 | A | 1039 | 971 | 244.55 | |||
14 | A | 925 | 864 | 3.54 | |||
15 | A | 849 | 792 | 154.49 | |||
16 | A | 485 | 453 | 51.51 | |||
17 | A | 406 | 380 | 110.47 | |||
18 | A | 301 | 281 | 88.51 |
A | B | C |
---|---|---|
1.28327 | 0.31702 | 0.28496 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.228 | -0.162 | -0.021 |
C2 | -0.029 | 0.539 | 0.048 |
O3 | -1.205 | -0.263 | -0.115 |
H4 | 1.292 | -0.705 | -0.873 |
H5 | 1.365 | -0.781 | 0.769 |
H6 | -0.067 | 1.076 | 0.999 |
H7 | -0.077 | 1.257 | -0.767 |
H8 | -1.291 | -0.845 | 0.649 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4405 | 2.4364 | 1.0132 | 1.0130 | 2.0611 | 2.0670 | 2.6943 | C2 | 1.4405 | 1.4331 | 2.0354 | 2.0511 | 1.0924 | 1.0874 | 1.9671 | O3 | 2.4364 | 1.4331 | 2.6467 | 2.7667 | 2.0810 | 2.0019 | 0.9641 | H4 | 1.0132 | 2.0354 | 2.6467 | 1.6456 | 2.9198 | 2.3948 | 3.0018 | H5 | 1.0130 | 2.0511 | 2.7667 | 1.6456 | 2.3571 | 2.9316 | 2.6598 | H6 | 2.0611 | 1.0924 | 2.0810 | 2.9198 | 2.3571 | 1.7752 | 2.3047 | H7 | 2.0670 | 1.0874 | 2.0019 | 2.3948 | 2.9316 | 1.7752 | 2.8100 | H8 | 2.6943 | 1.9671 | 0.9641 | 3.0018 | 2.6598 | 2.3047 | 2.8100 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.960 | N1 | C2 | H6 | 108.139 | |
N1 | C2 | H7 | 108.906 | C2 | N1 | H4 | 110.901 | |
C2 | N1 | H5 | 112.265 | C2 | O3 | H8 | 108.711 | |
O3 | C2 | H6 | 110.247 | O3 | C2 | H7 | 104.330 | |
H4 | N1 | H5 | 108.618 | H6 | C2 | H7 | 109.062 |