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 | -283.632497 |
Energy at 298.15K | -283.639496 |
HF Energy | -282.827070 |
Nuclear repulsion energy | 178.673416 |
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' | 3706 | 3529 | 54.53 | |||
2 | A' | 3491 | 3324 | 0.26 | |||
3 | A' | 3087 | 2940 | 13.55 | |||
4 | A' | 1869 | 1780 | 245.67 | |||
5 | A' | 1741 | 1658 | 21.15 | |||
6 | A' | 1518 | 1445 | 10.84 | |||
7 | A' | 1460 | 1390 | 27.98 | |||
8 | A' | 1354 | 1290 | 6.72 | |||
9 | A' | 1212 | 1154 | 191.80 | |||
10 | A' | 1173 | 1117 | 92.52 | |||
11 | A' | 1001 | 953 | 180.69 | |||
12 | A' | 861 | 820 | 59.00 | |||
13 | A' | 646 | 615 | 11.50 | |||
14 | A' | 471 | 449 | 35.31 | |||
15 | A' | 265 | 252 | 9.19 | |||
16 | A" | 3571 | 3401 | 0.86 | |||
17 | A" | 3130 | 2981 | 8.84 | |||
18 | A" | 1422 | 1354 | 0.34 | |||
19 | A" | 1212 | 1154 | 0.99 | |||
20 | A" | 945 | 900 | 2.68 | |||
21 | A" | 677 | 644 | 120.52 | |||
22 | A" | 520 | 495 | 31.46 | |||
23 | A" | 248 | 236 | 57.22 | |||
24 | A" | 69 | 66 | 5.25 |
A | B | C |
---|---|---|
0.34197 | 0.12922 | 0.09687 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.548 | 0.000 |
O2 | 1.184 | 0.819 | 0.000 |
O3 | -0.974 | 1.493 | 0.000 |
C4 | -0.584 | -0.855 | 0.000 |
N5 | 0.399 | -1.927 | 0.000 |
H6 | -0.516 | 2.357 | 0.000 |
H7 | -1.238 | -0.950 | 0.877 |
H8 | -1.238 | -0.950 | -0.877 |
H9 | 1.011 | -1.812 | 0.809 |
H10 | 1.011 | -1.812 | -0.809 |
C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2149 | 1.3572 | 1.5199 | 2.5073 | 1.8811 | 2.1319 | 2.1319 | 2.6921 | 2.6921 | O2 | 1.2149 | 2.2616 | 2.4348 | 2.8559 | 2.2934 | 3.1248 | 3.1248 | 2.7578 | 2.7578 | O3 | 1.3572 | 2.2616 | 2.3802 | 3.6856 | 0.9779 | 2.6086 | 2.6086 | 3.9394 | 3.9394 | C4 | 1.5199 | 2.4348 | 2.3802 | 1.4546 | 3.2128 | 1.0978 | 1.0978 | 2.0283 | 2.0283 | N5 | 2.5073 | 2.8559 | 3.6856 | 1.4546 | 4.3809 | 2.0986 | 2.0986 | 1.0207 | 1.0207 | H6 | 1.8811 | 2.2934 | 0.9779 | 3.2128 | 4.3809 | 3.4962 | 3.4962 | 4.5132 | 4.5132 | H7 | 2.1319 | 3.1248 | 2.6086 | 1.0978 | 2.0986 | 3.4962 | 1.7532 | 2.4096 | 2.9398 | H8 | 2.1319 | 3.1248 | 2.6086 | 1.0978 | 2.0986 | 3.4962 | 1.7532 | 2.9398 | 2.4096 | H9 | 2.6921 | 2.7578 | 3.9394 | 2.0283 | 1.0207 | 4.5132 | 2.4096 | 2.9398 | 1.6179 | H10 | 2.6921 | 2.7578 | 3.9394 | 2.0283 | 1.0207 | 4.5132 | 2.9398 | 2.4096 | 1.6179 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 106.198 | C1 | C4 | N5 | 114.885 | |
C1 | C4 | H7 | 107.971 | C1 | C4 | H8 | 107.971 | |
O2 | C1 | O3 | 123.020 | O2 | C1 | C4 | 125.458 | |
O3 | C1 | C4 | 111.522 | C4 | N5 | H9 | 108.782 | |
C4 | N5 | H10 | 108.782 | N5 | C4 | H7 | 109.822 | |
N5 | C4 | H8 | 109.822 | H7 | C4 | H8 | 105.971 | |
H9 | N5 | H10 | 104.843 |