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 | -208.609368 |
Energy at 298.15K | -208.615754 |
HF Energy | -207.966334 |
Nuclear repulsion energy | 121.578422 |
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' | 3816 | 3566 | 52.14 | |||
2 | A' | 3609 | 3372 | 2.24 | |||
3 | A' | 3262 | 3048 | 9.97 | |||
4 | A' | 3147 | 2941 | 4.63 | |||
5 | A' | 1776 | 1659 | 165.91 | |||
6 | A' | 1547 | 1446 | 19.76 | |||
7 | A' | 1490 | 1393 | 67.33 | |||
8 | A' | 1431 | 1337 | 6.34 | |||
9 | A' | 1280 | 1196 | 93.23 | |||
10 | A' | 1133 | 1058 | 174.93 | |||
11 | A' | 1046 | 978 | 40.90 | |||
12 | A' | 896 | 837 | 0.80 | |||
13 | A' | 553 | 517 | 42.34 | |||
14 | A' | 429 | 401 | 2.13 | |||
15 | A" | 3243 | 3030 | 4.93 | |||
16 | A" | 1534 | 1434 | 6.71 | |||
17 | A" | 1098 | 1026 | 6.75 | |||
18 | A" | 872 | 815 | 25.11 | |||
19 | A" | 639 | 597 | 154.71 | |||
20 | A" | 523 | 489 | 12.84 | |||
21 | A" | 129 | 121 | 0.88 |
A | B | C |
---|---|---|
0.36136 | 0.31043 | 0.17229 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.132 | 0.000 |
C2 | 0.953 | -1.024 | 0.000 |
N3 | 0.232 | 1.387 | 0.000 |
O4 | -1.286 | -0.306 | 0.000 |
H5 | 1.982 | -0.680 | 0.000 |
H6 | 0.778 | -1.641 | 0.878 |
H7 | 0.778 | -1.641 | -0.878 |
H8 | 1.233 | 1.559 | 0.000 |
H9 | -1.827 | 0.499 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4984 | 1.2770 | 1.3588 | 2.1418 | 2.1260 | 2.1260 | 1.8864 | 1.8635 | C2 | 1.4984 | 2.5172 | 2.3519 | 1.0853 | 1.0873 | 1.0873 | 2.5985 | 3.1704 | N3 | 1.2770 | 2.5172 | 2.2746 | 2.7083 | 3.2002 | 3.2002 | 1.0157 | 2.2424 | O4 | 1.3588 | 2.3519 | 2.2746 | 3.2899 | 2.6107 | 2.6107 | 3.1349 | 0.9702 | H5 | 2.1418 | 1.0853 | 2.7083 | 3.2899 | 1.7736 | 1.7736 | 2.3605 | 3.9874 | H6 | 2.1260 | 1.0873 | 3.2002 | 2.6107 | 1.7736 | 1.7564 | 3.3495 | 3.4842 | H7 | 2.1260 | 1.0873 | 3.2002 | 2.6107 | 1.7736 | 1.7564 | 3.3495 | 3.4842 | H8 | 1.8864 | 2.5985 | 1.0157 | 3.1349 | 2.3605 | 3.3495 | 3.3495 | 3.2384 | H9 | 1.8635 | 3.1704 | 2.2424 | 0.9702 | 3.9874 | 3.4842 | 3.4842 | 3.2384 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.980 | C1 | C2 | H6 | 109.585 | |
C1 | C2 | H7 | 109.585 | C1 | N3 | H8 | 110.208 | |
C1 | O4 | H9 | 105.062 | C2 | C1 | N3 | 130.014 | |
C2 | C1 | O4 | 110.711 | N3 | C1 | O4 | 119.276 | |
H5 | C2 | H6 | 109.443 | H5 | C2 | H7 | 109.443 | |
H6 | C2 | H7 | 107.742 |