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 | -34.253258 |
Energy at 298.15K | -34.259884 |
HF Energy | -33.765786 |
Nuclear repulsion energy | 49.172958 |
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 | 3782 | 3604 | 15.99 | |||
2 | A | 3619 | 3449 | 1.61 | |||
3 | A | 3513 | 3347 | 0.91 | |||
4 | A | 3199 | 3048 | 30.27 | |||
5 | A | 3097 | 2951 | 58.83 | |||
6 | A | 1726 | 1645 | 41.61 | |||
7 | A | 1540 | 1467 | 0.04 | |||
8 | A | 1448 | 1380 | 56.26 | |||
9 | A | 1410 | 1343 | 0.57 | |||
10 | A | 1388 | 1323 | 1.37 | |||
11 | A | 1176 | 1121 | 28.81 | |||
12 | A | 1113 | 1061 | 24.73 | |||
13 | A | 1022 | 974 | 306.73 | |||
14 | A | 927 | 883 | 3.84 | |||
15 | A | 885 | 843 | 131.42 | |||
16 | A | 479 | 456 | 50.25 | |||
17 | A | 427 | 407 | 124.13 | |||
18 | A | 304 | 290 | 81.43 |
A | B | C |
---|---|---|
1.26504 | 0.31237 | 0.28086 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.241 | -0.162 | -0.022 |
C2 | -0.026 | 0.545 | 0.048 |
O3 | -1.215 | -0.265 | -0.117 |
H4 | 1.269 | -0.723 | -0.873 |
H5 | 1.347 | -0.796 | 0.771 |
H6 | -0.061 | 1.082 | 1.004 |
H7 | -0.076 | 1.259 | -0.775 |
H8 | -1.289 | -0.832 | 0.671 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4531 | 2.4598 | 1.0198 | 1.0198 | 2.0723 | 2.0788 | 2.7072 | C2 | 1.4531 | 1.4474 | 2.0330 | 2.0505 | 1.0966 | 1.0909 | 1.9690 | O3 | 2.4598 | 1.4474 | 2.6361 | 2.7625 | 2.0979 | 2.0129 | 0.9732 | H4 | 1.0198 | 2.0330 | 2.6361 | 1.6474 | 2.9236 | 2.3966 | 2.9894 | H5 | 1.0198 | 2.0505 | 2.7625 | 1.6474 | 2.3583 | 2.9384 | 2.6380 | H6 | 2.0723 | 1.0966 | 2.0979 | 2.9236 | 2.3583 | 1.7875 | 2.2985 | H7 | 2.0788 | 1.0909 | 2.0129 | 2.3966 | 2.9384 | 1.7875 | 2.8165 | H8 | 2.7072 | 1.9690 | 0.9732 | 2.9894 | 2.6380 | 2.2985 | 2.8165 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.005 | N1 | C2 | H6 | 107.921 | |
N1 | C2 | H7 | 108.767 | C2 | N1 | H4 | 109.341 | |
C2 | N1 | H5 | 110.811 | C2 | O3 | H8 | 107.239 | |
O3 | C2 | H6 | 110.342 | O3 | C2 | H7 | 104.052 | |
H4 | N1 | H5 | 107.741 | H6 | C2 | H7 | 109.603 |