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 | -208.623239 |
Energy at 298.15K | -208.629630 |
HF Energy | -207.966647 |
Nuclear repulsion energy | 121.477034 |
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' | 3855 | 3595 | 44.82 | |||
2 | A' | 3596 | 3354 | 0.87 | |||
3 | A' | 3228 | 3011 | 14.20 | |||
4 | A' | 3126 | 2916 | 6.42 | |||
5 | A' | 1804 | 1683 | 190.65 | |||
6 | A' | 1548 | 1443 | 18.18 | |||
7 | A' | 1501 | 1400 | 62.35 | |||
8 | A' | 1441 | 1344 | 4.94 | |||
9 | A' | 1304 | 1216 | 91.31 | |||
10 | A' | 1149 | 1071 | 179.36 | |||
11 | A' | 1051 | 980 | 38.85 | |||
12 | A' | 895 | 835 | 0.67 | |||
13 | A' | 556 | 519 | 41.74 | |||
14 | A' | 429 | 400 | 2.04 | |||
15 | A" | 3208 | 2992 | 8.43 | |||
16 | A" | 1532 | 1429 | 5.62 | |||
17 | A" | 1102 | 1028 | 6.61 | |||
18 | A" | 882 | 822 | 27.63 | |||
19 | A" | 627 | 585 | 147.48 | |||
20 | A" | 519 | 484 | 18.82 | |||
21 | A" | 132 | 123 | 0.73 |
A | B | C |
---|---|---|
0.36072 | 0.30961 | 0.17192 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.133 | 0.000 |
C2 | 0.941 | -1.039 | 0.000 |
N3 | 0.254 | 1.382 | 0.000 |
O4 | -1.294 | -0.285 | 0.000 |
H5 | 1.977 | -0.706 | 0.000 |
H6 | 0.758 | -1.654 | 0.880 |
H7 | 0.758 | -1.654 | -0.880 |
H8 | 1.258 | 1.538 | 0.000 |
H9 | -1.829 | 0.521 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5039 | 1.2738 | 1.3597 | 2.1477 | 2.1322 | 2.1322 | 1.8860 | 1.8692 | C2 | 1.5039 | 2.5167 | 2.3590 | 1.0875 | 1.0896 | 1.0896 | 2.5972 | 3.1794 | N3 | 1.2738 | 2.5167 | 2.2747 | 2.7068 | 3.2011 | 3.2011 | 1.0162 | 2.2535 | O4 | 1.3597 | 2.3590 | 2.2747 | 3.2974 | 2.6191 | 2.6191 | 3.1365 | 0.9675 | H5 | 2.1477 | 1.0875 | 2.7068 | 3.2974 | 1.7775 | 1.7775 | 2.3569 | 3.9984 | H6 | 2.1322 | 1.0896 | 3.2011 | 2.6191 | 1.7775 | 1.7609 | 3.3496 | 3.4926 | H7 | 2.1322 | 1.0896 | 3.2011 | 2.6191 | 1.7775 | 1.7609 | 3.3496 | 3.4926 | H8 | 1.8860 | 2.5972 | 1.0162 | 3.1365 | 2.3569 | 3.3496 | 3.3496 | 3.2501 | H9 | 1.8692 | 3.1794 | 2.2535 | 0.9675 | 3.9984 | 3.4926 | 3.4926 | 3.2501 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.920 | C1 | C2 | H6 | 109.560 | |
C1 | C2 | H7 | 109.560 | C1 | N3 | H8 | 110.381 | |
C1 | O4 | H9 | 105.635 | C2 | C1 | N3 | 129.736 | |
C2 | C1 | O4 | 110.828 | N3 | C1 | O4 | 119.436 | |
H5 | C2 | H6 | 109.463 | H5 | C2 | H7 | 109.463 | |
H6 | C2 | H7 | 107.816 |