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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -207.748259 |
Energy at 298.15K | -207.754542 |
HF Energy | -207.606460 |
Nuclear repulsion energy | 120.261203 |
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' | 3488 | 3488 | 13.62 | |||
2 | A' | 3404 | 3404 | 1.66 | |||
3 | A' | 3181 | 3181 | 11.18 | |||
4 | A' | 3095 | 3095 | 4.06 | |||
5 | A' | 1724 | 1724 | 120.75 | |||
6 | A' | 1563 | 1563 | 36.61 | |||
7 | A' | 1473 | 1473 | 35.02 | |||
8 | A' | 1442 | 1442 | 24.59 | |||
9 | A' | 1247 | 1247 | 97.22 | |||
10 | A' | 1096 | 1096 | 116.48 | |||
11 | A' | 1012 | 1012 | 137.12 | |||
12 | A' | 841 | 841 | 0.82 | |||
13 | A' | 538 | 538 | 40.95 | |||
14 | A' | 404 | 404 | 3.09 | |||
15 | A" | 3158 | 3158 | 5.65 | |||
16 | A" | 1561 | 1561 | 8.27 | |||
17 | A" | 1126 | 1126 | 12.09 | |||
18 | A" | 862 | 862 | 34.75 | |||
19 | A" | 655 | 655 | 166.66 | |||
20 | A" | 522 | 522 | 19.49 | |||
21 | A" | 101 | 101 | 1.59 |
A | B | C |
---|---|---|
0.35273 | 0.30491 | 0.16868 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.139 | 0.000 |
C2 | 1.056 | -0.941 | 0.000 |
N3 | 0.101 | 1.410 | 0.000 |
O4 | -1.264 | -0.436 | 0.000 |
H5 | 2.056 | -0.507 | 0.000 |
H6 | 0.929 | -1.572 | 0.883 |
H7 | 0.929 | -1.572 | -0.883 |
H8 | 1.067 | 1.761 | 0.000 |
H9 | -1.913 | 0.319 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5106 | 1.2751 | 1.3887 | 2.1546 | 2.1385 | 2.1385 | 1.9416 | 1.9219 | C2 | 1.5106 | 2.5379 | 2.3738 | 1.0902 | 1.0926 | 1.0926 | 2.7025 | 3.2255 | N3 | 1.2751 | 2.5379 | 2.2964 | 2.7376 | 3.2191 | 3.2191 | 1.0278 | 2.2913 | O4 | 1.3887 | 2.3738 | 2.2964 | 3.3201 | 2.6231 | 2.6231 | 3.2036 | 0.9962 | H5 | 2.1546 | 1.0902 | 2.7376 | 3.3201 | 1.7842 | 1.7842 | 2.4738 | 4.0539 | H6 | 2.1385 | 1.0926 | 3.2191 | 2.6231 | 1.7842 | 1.7657 | 3.4513 | 3.5268 | H7 | 2.1385 | 1.0926 | 3.2191 | 2.6231 | 1.7842 | 1.7657 | 3.4513 | 3.5268 | H8 | 1.9416 | 2.7025 | 1.0278 | 3.2036 | 2.4738 | 3.4513 | 3.4513 | 3.3113 | H9 | 1.9219 | 3.2255 | 2.2913 | 0.9962 | 4.0539 | 3.5268 | 3.5268 | 3.3113 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.842 | C1 | C2 | H6 | 109.418 | |
C1 | C2 | H7 | 109.418 | C1 | N3 | H8 | 114.510 | |
C1 | O4 | H9 | 106.215 | C2 | C1 | N3 | 131.115 | |
C2 | C1 | O4 | 109.848 | N3 | C1 | O4 | 119.037 | |
H5 | C2 | H6 | 109.649 | H5 | C2 | H7 | 109.649 | |
H6 | C2 | H7 | 107.809 |