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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -153.849671 |
Energy at 298.15K | |
HF Energy | -153.460730 |
Nuclear repulsion energy | 74.053889 |
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' | 3225 | 2979 | 23.25 | |||
2 | A' | 3146 | 2906 | 11.38 | |||
3 | A' | 3094 | 2858 | 23.20 | |||
4 | A' | 1580 | 1460 | 5.38 | |||
5 | A' | 1525 | 1409 | 15.68 | |||
6 | A' | 1500 | 1385 | 11.23 | |||
7 | A' | 1455 | 1344 | 5.69 | |||
8 | A' | 1165 | 1076 | 6.41 | |||
9 | A' | 1131 | 1044 | 19.81 | |||
10 | A' | 942 | 870 | 0.65 | |||
11 | A' | 443 | 409 | 6.35 | |||
12 | A" | 3236 | 2990 | 23.53 | |||
13 | A" | 3130 | 2891 | 11.57 | |||
14 | A" | 1569 | 1449 | 3.19 | |||
15 | A" | 1324 | 1223 | 0.75 | |||
16 | A" | 911 | 842 | 0.01 | |||
17 | A" | 274 | 254 | 8.21 | |||
18 | A" | 144i | 133i | 21.37 |
A | B | C |
---|---|---|
1.29130 | 0.32164 | 0.28461 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.052 | -0.566 | 0.000 |
C2 | 0.000 | 0.529 | 0.000 |
O3 | -1.306 | 0.049 | 0.000 |
H4 | 2.057 | -0.139 | 0.000 |
H5 | 0.944 | -1.196 | 0.883 |
H6 | 0.944 | -1.196 | -0.883 |
H7 | 0.094 | 1.184 | 0.875 |
H8 | 0.094 | 1.184 | -0.875 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5188 | 2.4369 | 1.0916 | 1.0900 | 1.0900 | 2.1788 | 2.1788 | C2 | 1.5188 | 1.3913 | 2.1624 | 2.1553 | 2.1553 | 1.0972 | 1.0972 | O3 | 2.4369 | 1.3913 | 3.3677 | 2.7185 | 2.7185 | 2.0034 | 2.0034 | H4 | 1.0916 | 2.1624 | 3.3677 | 1.7706 | 1.7706 | 2.5235 | 2.5235 | H5 | 1.0900 | 2.1553 | 2.7185 | 1.7706 | 1.7669 | 2.5266 | 3.0785 | H6 | 1.0900 | 2.1553 | 2.7185 | 1.7706 | 1.7669 | 3.0785 | 2.5266 | H7 | 2.1788 | 1.0972 | 2.0034 | 2.5235 | 2.5266 | 3.0785 | 1.7507 | H8 | 2.1788 | 1.0972 | 2.0034 | 2.5235 | 3.0785 | 2.5266 | 1.7507 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 113.664 | C1 | C2 | H7 | 111.780 | |
C1 | C2 | H8 | 111.780 | C2 | C1 | H4 | 110.807 | |
C2 | C1 | H5 | 110.335 | C2 | C1 | H6 | 110.335 | |
O3 | C2 | H7 | 106.639 | O3 | C2 | H8 | 106.639 | |
H4 | C1 | H5 | 108.504 | H4 | C1 | H6 | 108.504 | |
H5 | C1 | H6 | 108.282 | H7 | C2 | H8 | 105.840 |
Electronic state