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 trans | 1A' |
hartrees | |
---|---|
Energy at 0K | -263.650637 |
Energy at 298.15K | -263.657480 |
HF Energy | -263.376232 |
Nuclear repulsion energy | 173.047516 |
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' | 3562 | 3106 | 0.99 | |||
2 | A' | 3382 | 2949 | 1.09 | |||
3 | A' | 3352 | 2923 | 4.36 | |||
4 | A' | 3347 | 2918 | 22.08 | |||
5 | A' | 1809 | 1577 | 104.80 | |||
6 | A' | 1733 | 1511 | 4.59 | |||
7 | A' | 1707 | 1489 | 5.96 | |||
8 | A' | 1615 | 1408 | 1.20 | |||
9 | A' | 1531 | 1335 | 45.43 | |||
10 | A' | 1470 | 1282 | 7.78 | |||
11 | A' | 1298 | 1131 | 101.88 | |||
12 | A' | 1219 | 1063 | 32.80 | |||
13 | A' | 1137 | 991 | 25.36 | |||
14 | A' | 961 | 838 | 7.66 | |||
15 | A' | 766 | 668 | 7.36 | |||
16 | A' | 380 | 331 | 2.97 | |||
17 | A' | 234 | 204 | 2.81 | |||
18 | A" | 3566 | 3109 | 1.47 | |||
19 | A" | 3458 | 3015 | 7.63 | |||
20 | A" | 1718 | 1498 | 1.22 | |||
21 | A" | 1405 | 1225 | 0.13 | |||
22 | A" | 1265 | 1103 | 7.01 | |||
23 | A" | 961 | 838 | 0.07 | |||
24 | A" | 884 | 771 | 0.20 | |||
25 | A" | 314 | 274 | 9.65 | |||
26 | A" | 205 | 178 | 0.46 | |||
27 | A" | 61 | 53 | 0.06 |
A | B | C |
---|---|---|
0.53271 | 0.09424 | 0.08262 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.225 | -0.233 | 0.000 |
C2 | -0.692 | -0.516 | 0.000 |
O3 | 0.000 | 0.786 | 0.000 |
C4 | 1.399 | 0.589 | 0.000 |
O5 | 1.979 | -0.525 | 0.000 |
H6 | -2.780 | -1.186 | 0.000 |
H7 | -2.510 | 0.343 | 0.896 |
H8 | -2.510 | 0.343 | -0.896 |
H9 | -0.406 | -1.113 | -0.896 |
H10 | -0.406 | -1.113 | 0.896 |
H11 | 1.889 | 1.598 | 0.000 |
C1 | C2 | O3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5584 | 2.4468 | 3.7156 | 4.2133 | 1.1032 | 1.1028 | 1.1028 | 2.2104 | 2.2104 | 4.5023 | C2 | 1.5584 | 1.4739 | 2.3649 | 2.6707 | 2.1932 | 2.2014 | 2.2014 | 1.1145 | 1.1145 | 3.3355 | O3 | 2.4468 | 1.4739 | 1.4127 | 2.3732 | 3.4085 | 2.7018 | 2.7018 | 2.1382 | 2.1382 | 2.0558 | C4 | 3.7156 | 2.3649 | 1.4127 | 1.2555 | 4.5406 | 4.0181 | 4.0181 | 2.6374 | 2.6374 | 1.1212 | O5 | 4.2133 | 2.6707 | 2.3732 | 1.2555 | 4.8046 | 4.6590 | 4.6590 | 2.6142 | 2.6142 | 2.1241 | H6 | 1.1032 | 2.1932 | 3.4085 | 4.5406 | 4.8046 | 1.7929 | 1.7929 | 2.5392 | 2.5392 | 5.4359 | H7 | 1.1028 | 2.2014 | 2.7018 | 4.0181 | 4.6590 | 1.7929 | 1.7915 | 3.1243 | 2.5592 | 4.6612 | H8 | 1.1028 | 2.2014 | 2.7018 | 4.0181 | 4.6590 | 1.7929 | 1.7915 | 2.5592 | 3.1243 | 4.6612 | H9 | 2.2104 | 1.1145 | 2.1382 | 2.6374 | 2.6142 | 2.5392 | 3.1243 | 2.5592 | 1.7928 | 3.6624 | H10 | 2.2104 | 1.1145 | 2.1382 | 2.6374 | 2.6142 | 2.5392 | 2.5592 | 3.1243 | 1.7928 | 3.6624 | H11 | 4.5023 | 3.3355 | 2.0558 | 1.1212 | 2.1241 | 5.4359 | 4.6612 | 4.6612 | 3.6624 | 3.6624 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.562 | C1 | C2 | H9 | 110.476 | |
C1 | C2 | H10 | 110.476 | C2 | C1 | H6 | 109.797 | |
C2 | C1 | H7 | 110.458 | C2 | C1 | H8 | 110.458 | |
C2 | O3 | C4 | 110.003 | O3 | C2 | H9 | 110.632 | |
O3 | C2 | H10 | 110.632 | O3 | C4 | O5 | 125.500 | |
O3 | C4 | H11 | 107.901 | O5 | C4 | H11 | 126.599 | |
H6 | C1 | H7 | 108.727 | H6 | C1 | H8 | 108.727 | |
H7 | C1 | H8 | 108.629 | H9 | C2 | H10 | 107.089 |