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 cis | 1A' |
hartrees | |
---|---|
Energy at 0K | -208.933711 |
Energy at 298.15K | -208.939774 |
HF Energy | -208.040644 |
Nuclear repulsion energy | 119.602409 |
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' | 3652 | 3495 | ||||
2 | A' | 3129 | 2994 | ||||
3 | A' | 3056 | 2925 | ||||
4 | A' | 2979 | 2851 | ||||
5 | A' | 1806 | 1728 | ||||
6 | A' | 1554 | 1487 | ||||
7 | A' | 1497 | 1432 | ||||
8 | A' | 1479 | 1415 | ||||
9 | A' | 1413 | 1352 | ||||
10 | A' | 1314 | 1258 | ||||
11 | A' | 1180 | 1129 | ||||
12 | A' | 1020 | 976 | ||||
13 | A' | 616 | 589 | ||||
14 | A' | 344 | 329 | ||||
15 | A" | 3103 | 2969 | ||||
16 | A" | 1507 | 1442 | ||||
17 | A" | 1166 | 1116 | ||||
18 | A" | 1061 | 1015 | ||||
19 | A" | 617 | 590 | ||||
20 | A" | 210 | 201 | ||||
21 | A" | 90 | 86 |
A | B | C |
---|---|---|
1.49757 | 0.14681 | 0.13714 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.288 | -0.749 | 0.000 |
O2 | 1.405 | -1.222 | 0.000 |
N3 | 0.000 | 0.576 | 0.000 |
C4 | -1.339 | 1.115 | 0.000 |
H5 | -0.623 | -1.364 | 0.000 |
H6 | 0.790 | 1.197 | 0.000 |
H7 | -2.043 | 0.286 | 0.000 |
H8 | -1.528 | 1.718 | 0.886 |
H9 | -1.528 | 1.718 | -0.886 |
C1 | O2 | N3 | C4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.2134 | 1.3554 | 2.4735 | 1.0992 | 2.0096 | 2.5496 | 3.1888 | 3.1888 | O2 | 1.2134 | 2.2819 | 3.6041 | 2.0327 | 2.4962 | 3.7629 | 4.2467 | 4.2467 | N3 | 1.3554 | 2.2819 | 1.4433 | 2.0377 | 1.0051 | 2.0630 | 2.1036 | 2.1036 | C4 | 2.4735 | 3.6041 | 1.4433 | 2.5803 | 2.1307 | 1.0872 | 1.0883 | 1.0883 | H5 | 1.0992 | 2.0327 | 2.0377 | 2.5803 | 2.9253 | 2.1768 | 3.3327 | 3.3327 | H6 | 2.0096 | 2.4962 | 1.0051 | 2.1307 | 2.9253 | 2.9757 | 2.5360 | 2.5360 | H7 | 2.5496 | 3.7629 | 2.0630 | 1.0872 | 2.1768 | 2.9757 | 1.7609 | 1.7609 | H8 | 3.1888 | 4.2467 | 2.1036 | 1.0883 | 3.3327 | 2.5360 | 1.7609 | 1.7710 | H9 | 3.1888 | 4.2467 | 2.1036 | 1.0883 | 3.3327 | 2.5360 | 1.7609 | 1.7710 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C4 | 124.177 | C1 | N3 | H6 | 115.919 | |
O2 | C1 | N3 | 125.230 | O2 | C1 | H5 | 122.964 | |
N3 | C1 | H5 | 111.807 | N3 | C4 | H7 | 108.407 | |
N3 | C4 | H8 | 111.623 | N3 | C4 | H9 | 111.623 | |
C4 | N3 | H6 | 119.903 | H7 | C4 | H8 | 108.075 | |
H7 | C4 | H9 | 108.075 | H8 | C4 | H9 | 108.909 |