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 | -229.409411 |
Energy at 298.15K | -229.411881 |
HF Energy | -228.612477 |
Nuclear repulsion energy | 140.732116 |
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' | 3435 | 3359 | ||||
2 | A' | 3152 | 3082 | ||||
3 | A' | 3027 | 2960 | ||||
4 | A' | 2112 | 2066 | ||||
5 | A' | 1708 | 1670 | ||||
6 | A' | 1445 | 1413 | ||||
7 | A' | 1372 | 1342 | ||||
8 | A' | 1208 | 1181 | ||||
9 | A' | 977 | 955 | ||||
10 | A' | 737 | 721 | ||||
11 | A' | 595 | 582 | ||||
12 | A' | 549 | 537 | ||||
13 | A' | 422 | 412 | ||||
14 | A' | 144 | 141 | ||||
15 | A" | 3104 | 3035 | ||||
16 | A" | 1454 | 1421 | ||||
17 | A" | 1021 | 999 | ||||
18 | A" | 615 | 601 | ||||
19 | A" | 541 | 529 | ||||
20 | A" | 172 | 168 | ||||
21 | A" | 132 | 129 |
A | B | C |
---|---|---|
0.33402 | 0.13073 | 0.09567 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.503 | 0.737 | 0.000 |
C2 | 0.000 | 0.510 | 0.000 |
O3 | -0.824 | 1.421 | 0.000 |
C4 | -0.433 | -0.906 | 0.000 |
C5 | -0.732 | -2.102 | 0.000 |
H6 | 1.711 | 1.818 | 0.000 |
H7 | 1.947 | 0.257 | 0.892 |
H8 | 1.947 | 0.257 | -0.892 |
H9 | -1.042 | -3.135 | 0.000 |
C1 | C2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5201 | 2.4258 | 2.5388 | 3.6134 | 1.1011 | 1.1057 | 1.1057 | 4.6336 | C2 | 1.5201 | 1.2287 | 1.4801 | 2.7127 | 2.1538 | 2.1567 | 2.1567 | 3.7908 | O3 | 2.4258 | 1.2287 | 2.3594 | 3.5244 | 2.5660 | 3.1356 | 3.1356 | 4.5612 | C4 | 2.5388 | 1.4801 | 2.3594 | 1.2334 | 3.4662 | 2.7950 | 2.7950 | 2.3111 | C5 | 3.6134 | 2.7127 | 3.5244 | 1.2334 | 4.6193 | 3.6799 | 3.6799 | 1.0783 | H6 | 1.1011 | 2.1538 | 2.5660 | 3.4662 | 4.6193 | 1.8132 | 1.8132 | 5.6669 | H7 | 1.1057 | 2.1567 | 3.1356 | 2.7950 | 3.6799 | 1.8132 | 1.7831 | 4.6086 | H8 | 1.1057 | 2.1567 | 3.1356 | 2.7950 | 3.6799 | 1.8132 | 1.7831 | 4.6086 | H9 | 4.6336 | 3.7908 | 4.5612 | 2.3111 | 1.0783 | 5.6669 | 4.6086 | 4.6086 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 123.538 | C1 | C2 | C4 | 115.591 | |
C2 | C1 | H6 | 109.466 | C2 | C1 | H7 | 109.426 | |
C2 | C1 | H8 | 109.426 | C2 | C4 | C5 | 177.051 | |
O3 | C2 | C4 | 120.871 | C4 | C5 | H9 | 177.341 | |
H6 | C1 | H7 | 110.505 | H6 | C1 | H8 | 110.505 | |
H7 | C1 | H8 | 107.481 |