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 | -170.552331 |
Energy at 298.15K | -170.558992 |
HF Energy | -170.066436 |
Nuclear repulsion energy | 82.059022 |
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 | 3769 | 3551 | 16.90 | |||
2 | A | 3632 | 3422 | 2.42 | |||
3 | A | 3529 | 3325 | 0.84 | |||
4 | A | 3210 | 3024 | 29.11 | |||
5 | A | 3112 | 2932 | 56.24 | |||
6 | A | 1733 | 1633 | 30.17 | |||
7 | A | 1572 | 1481 | 0.24 | |||
8 | A | 1464 | 1379 | 44.68 | |||
9 | A | 1429 | 1347 | 1.07 | |||
10 | A | 1414 | 1333 | 2.68 | |||
11 | A | 1198 | 1129 | 25.42 | |||
12 | A | 1144 | 1078 | 19.46 | |||
13 | A | 1050 | 990 | 263.15 | |||
14 | A | 936 | 882 | 3.71 | |||
15 | A | 889 | 838 | 155.68 | |||
16 | A | 484 | 456 | 51.96 | |||
17 | A | 436 | 411 | 125.00 | |||
18 | A | 320 | 301 | 78.47 |
A | B | C |
---|---|---|
1.28000 | 0.31833 | 0.28608 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.230 | -0.159 | -0.020 |
C2 | -0.029 | 0.538 | 0.049 |
O3 | -1.202 | -0.263 | -0.117 |
H4 | 1.263 | -0.714 | -0.873 |
H5 | 1.331 | -0.803 | 0.762 |
H6 | -0.062 | 1.084 | 0.999 |
H7 | -0.074 | 1.257 | -0.769 |
H8 | -1.280 | -0.830 | 0.668 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4405 | 2.4356 | 1.0179 | 1.0179 | 2.0619 | 2.0654 | 2.6876 | C2 | 1.4405 | 1.4300 | 2.0212 | 2.0388 | 1.0961 | 1.0901 | 1.9547 | O3 | 2.4356 | 1.4300 | 2.6165 | 2.7352 | 2.0880 | 2.0022 | 0.9720 | H4 | 1.0179 | 2.0212 | 2.6165 | 1.6385 | 2.9137 | 2.3839 | 2.9752 | H5 | 1.0179 | 2.0388 | 2.7352 | 1.6385 | 2.3572 | 2.9260 | 2.6133 | H6 | 2.0619 | 1.0961 | 2.0880 | 2.9137 | 2.3572 | 1.7763 | 2.2929 | H7 | 2.0654 | 1.0901 | 2.0022 | 2.3839 | 2.9260 | 1.7763 | 2.8069 | H8 | 2.6876 | 1.9547 | 0.9720 | 2.9752 | 2.6133 | 2.2929 | 2.8069 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.096 | N1 | C2 | H6 | 107.984 | |
N1 | C2 | H7 | 108.621 | C2 | N1 | H4 | 109.399 | |
C2 | N1 | H5 | 110.885 | C2 | O3 | H8 | 107.396 | |
O3 | C2 | H6 | 110.802 | O3 | C2 | H7 | 104.402 | |
H4 | N1 | H5 | 107.190 | H6 | C2 | H7 | 108.689 |