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 | -208.966731 |
Energy at 298.15K | -208.972703 |
HF Energy | -208.043299 |
Nuclear repulsion energy | 119.327879 |
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' | 3615 | 3504 | ||||
2 | A' | 3128 | 3032 | ||||
3 | A' | 3050 | 2956 | ||||
4 | A' | 2958 | 2867 | ||||
5 | A' | 1748 | 1695 | ||||
6 | A' | 1546 | 1499 | ||||
7 | A' | 1472 | 1427 | ||||
8 | A' | 1470 | 1425 | ||||
9 | A' | 1385 | 1343 | ||||
10 | A' | 1303 | 1263 | ||||
11 | A' | 1164 | 1128 | ||||
12 | A' | 1008 | 977 | ||||
13 | A' | 604 | 586 | ||||
14 | A' | 336 | 326 | ||||
15 | A" | 3105 | 3010 | ||||
16 | A" | 1506 | 1460 | ||||
17 | A" | 1167 | 1132 | ||||
18 | A" | 1038 | 1006 | ||||
19 | A" | 591 | 573 | ||||
20 | A" | 194 | 188 | ||||
21 | A" | 75 | 72 |
A | B | C |
---|---|---|
1.49407 | 0.14612 | 0.13654 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.283 | -0.751 | 0.000 |
O2 | 1.406 | -1.230 | 0.000 |
N3 | 0.000 | 0.575 | 0.000 |
C4 | -1.337 | 1.123 | 0.000 |
H5 | -0.629 | -1.368 | 0.000 |
H6 | 0.795 | 1.193 | 0.000 |
H7 | -2.046 | 0.297 | 0.000 |
H8 | -1.519 | 1.727 | 0.889 |
H9 | -1.519 | 1.727 | -0.889 |
C1 | O2 | N3 | C4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.2208 | 1.3554 | 2.4772 | 1.1012 | 2.0101 | 2.5539 | 3.1903 | 3.1903 | O2 | 1.2208 | 2.2876 | 3.6140 | 2.0394 | 2.4986 | 3.7745 | 4.2532 | 4.2532 | N3 | 1.3554 | 2.2876 | 1.4454 | 2.0422 | 1.0071 | 2.0651 | 2.1038 | 2.1038 | C4 | 2.4772 | 3.6140 | 1.4454 | 2.5900 | 2.1336 | 1.0888 | 1.0898 | 1.0898 | H5 | 1.1012 | 2.0394 | 2.0422 | 2.5900 | 2.9304 | 2.1864 | 3.3412 | 3.3412 | H6 | 2.0101 | 2.4986 | 1.0071 | 2.1336 | 2.9304 | 2.9794 | 2.5360 | 2.5360 | H7 | 2.5539 | 3.7745 | 2.0651 | 1.0888 | 2.1864 | 2.9794 | 1.7645 | 1.7645 | H8 | 3.1903 | 4.2532 | 2.1038 | 1.0898 | 3.3412 | 2.5360 | 1.7645 | 1.7773 | H9 | 3.1903 | 4.2532 | 2.1038 | 1.0898 | 3.3412 | 2.5360 | 1.7645 | 1.7773 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C4 | 124.337 | C1 | N3 | H6 | 115.819 | |
O2 | C1 | N3 | 125.153 | O2 | C1 | H5 | 122.794 | |
N3 | C1 | H5 | 112.053 | N3 | C4 | H7 | 108.335 | |
N3 | C4 | H8 | 111.392 | N3 | C4 | H9 | 111.392 | |
C4 | N3 | H6 | 119.844 | H7 | C4 | H8 | 108.179 | |
H7 | C4 | H9 | 108.179 | H8 | C4 | H9 | 109.254 |