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 | -229.334517 |
Energy at 298.15K | -229.337375 |
HF Energy | -228.594210 |
Nuclear repulsion energy | 142.559934 |
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' | 3561 | 3561 | 44.18 | |||
2 | A' | 3271 | 3271 | 6.82 | |||
3 | A' | 3146 | 3146 | 1.48 | |||
4 | A' | 2280 | 2280 | 52.36 | |||
5 | A' | 1868 | 1868 | 135.99 | |||
6 | A' | 1536 | 1536 | 11.60 | |||
7 | A' | 1459 | 1459 | 31.31 | |||
8 | A' | 1268 | 1268 | 141.34 | |||
9 | A' | 1032 | 1032 | 19.20 | |||
10 | A' | 772 | 772 | 15.00 | |||
11 | A' | 666 | 666 | 45.27 | |||
12 | A' | 613 | 613 | 11.79 | |||
13 | A' | 449 | 449 | 2.64 | |||
14 | A' | 180 | 180 | 3.24 | |||
15 | A" | 3227 | 3227 | 6.17 | |||
16 | A" | 1537 | 1537 | 8.09 | |||
17 | A" | 1084 | 1084 | 4.11 | |||
18 | A" | 688 | 688 | 40.08 | |||
19 | A" | 610 | 610 | 2.00 | |||
20 | A" | 255 | 255 | 0.43 | |||
21 | A" | 138 | 138 | 0.00 |
A | B | C |
---|---|---|
0.34274 | 0.13391 | 0.09803 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.486 | 0.746 | 0.000 |
C2 | 0.000 | 0.499 | 0.000 |
O3 | -0.824 | 1.390 | 0.000 |
C4 | -0.413 | -0.907 | 0.000 |
C5 | -0.729 | -2.072 | 0.000 |
H6 | 1.673 | 1.814 | 0.000 |
H7 | 1.936 | 0.286 | 0.878 |
H8 | 1.936 | 0.286 | -0.878 |
H9 | -1.021 | -3.092 | 0.000 |
C1 | C2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5068 | 2.3980 | 2.5182 | 3.5845 | 1.0841 | 1.0881 | 1.0881 | 4.5847 | C2 | 1.5068 | 1.2133 | 1.4653 | 2.6720 | 2.1278 | 2.1364 | 2.1364 | 3.7333 | O3 | 2.3980 | 1.2133 | 2.3332 | 3.4629 | 2.5321 | 3.0992 | 3.0992 | 4.4862 | C4 | 2.5182 | 1.4653 | 2.3332 | 1.2069 | 3.4286 | 2.7773 | 2.7773 | 2.2681 | C5 | 3.5845 | 2.6720 | 3.4629 | 1.2069 | 4.5681 | 3.6651 | 3.6651 | 1.0613 | H6 | 1.0841 | 2.1278 | 2.5321 | 3.4286 | 4.5681 | 1.7815 | 1.7815 | 5.5971 | H7 | 1.0881 | 2.1364 | 3.0992 | 2.7773 | 3.6651 | 1.7815 | 1.7550 | 4.5748 | H8 | 1.0881 | 2.1364 | 3.0992 | 2.7773 | 3.6651 | 1.7815 | 1.7550 | 4.5748 | H9 | 4.5847 | 3.7333 | 4.4862 | 2.2681 | 1.0613 | 5.5971 | 4.5748 | 4.5748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 123.307 | C1 | C2 | C4 | 115.824 | |
C2 | C1 | H6 | 109.340 | C2 | C1 | H7 | 109.783 | |
C2 | C1 | H8 | 109.783 | C2 | C4 | C5 | 178.786 | |
O3 | C2 | C4 | 120.869 | C4 | C5 | H9 | 179.175 | |
H6 | C1 | H7 | 110.204 | H6 | C1 | H8 | 110.204 | |
H7 | C1 | H8 | 107.507 |