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 | -170.913219 |
Energy at 298.15K | -170.919839 |
HF Energy | -170.745238 |
Nuclear repulsion energy | 82.168171 |
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 | 3846 | 3846 | 10.55 | |||
2 | A | 3634 | 3634 | 0.75 | |||
3 | A | 3539 | 3539 | 0.50 | |||
4 | A | 3167 | 3167 | 33.83 | |||
5 | A | 3077 | 3077 | 65.30 | |||
6 | A | 1699 | 1699 | 23.73 | |||
7 | A | 1544 | 1544 | 0.43 | |||
8 | A | 1450 | 1450 | 44.98 | |||
9 | A | 1413 | 1413 | 0.83 | |||
10 | A | 1398 | 1398 | 4.72 | |||
11 | A | 1180 | 1180 | 25.02 | |||
12 | A | 1122 | 1122 | 24.57 | |||
13 | A | 1032 | 1032 | 245.00 | |||
14 | A | 924 | 924 | 3.93 | |||
15 | A | 856 | 856 | 156.95 | |||
16 | A | 480 | 480 | 49.81 | |||
17 | A | 426 | 426 | 113.17 | |||
18 | A | 306 | 306 | 70.96 |
A | B | C |
---|---|---|
1.28867 | 0.31821 | 0.28612 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.230 | -0.158 | -0.020 |
C2 | -0.031 | 0.535 | 0.048 |
O3 | -1.202 | -0.263 | -0.116 |
H4 | 1.269 | -0.714 | -0.868 |
H5 | 1.338 | -0.795 | 0.762 |
H6 | -0.062 | 1.083 | 0.995 |
H7 | -0.075 | 1.256 | -0.768 |
H8 | -1.283 | -0.827 | 0.662 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4405 | 2.4359 | 1.0143 | 1.0144 | 2.0598 | 2.0644 | 2.6881 | C2 | 1.4405 | 1.4270 | 2.0220 | 2.0379 | 1.0949 | 1.0893 | 1.9497 | O3 | 2.4359 | 1.4270 | 2.6215 | 2.7392 | 2.0847 | 2.0010 | 0.9645 | H4 | 1.0143 | 2.0220 | 2.6215 | 1.6335 | 2.9109 | 2.3870 | 2.9772 | H5 | 1.0144 | 2.0379 | 2.7392 | 1.6335 | 2.3542 | 2.9228 | 2.6225 | H6 | 2.0598 | 1.0949 | 2.0847 | 2.9109 | 2.3542 | 1.7714 | 2.2910 | H7 | 2.0644 | 1.0893 | 2.0010 | 2.3870 | 2.9228 | 1.7714 | 2.8007 | H8 | 2.6881 | 1.9497 | 0.9645 | 2.9772 | 2.6225 | 2.2910 | 2.8007 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.309 | N1 | C2 | H6 | 107.887 | |
N1 | C2 | H7 | 108.585 | C2 | N1 | H4 | 109.687 | |
C2 | N1 | H5 | 111.031 | C2 | O3 | H8 | 107.655 | |
O3 | C2 | H6 | 110.833 | O3 | C2 | H7 | 104.553 | |
H4 | N1 | H5 | 107.249 | H6 | C2 | H7 | 108.396 |