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 | -29.159555 |
Energy at 298.15K | -29.163513 |
Nuclear repulsion energy | 38.532555 |
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' | 3673 | 3549 | 19.09 | |||
2 | A' | 3277 | 3167 | 43.02 | |||
3 | A' | 3242 | 3133 | 0.87 | |||
4 | A' | 3160 | 3054 | 7.55 | |||
5 | A' | 1638 | 1582 | 94.00 | |||
6 | A' | 1449 | 1400 | 20.07 | |||
7 | A' | 1332 | 1287 | 0.98 | |||
8 | A' | 1284 | 1240 | 2.92 | |||
9 | A' | 1056 | 1020 | 181.88 | |||
10 | A' | 908 | 878 | 34.67 | |||
11 | A' | 456 | 441 | 14.65 | |||
12 | A" | 938 | 906 | 90.14 | |||
13 | A" | 728 | 704 | 64.02 | |||
14 | A" | 646 | 624 | 1.73 | |||
15 | A" | 419 | 405 | 180.09 |
A | B | C |
---|---|---|
1.86496 | 0.32373 | 0.27585 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.269 | -0.096 | 0.000 |
C2 | 0.000 | 0.472 | 0.000 |
O3 | -1.238 | -0.245 | 0.000 |
H4 | 1.431 | -1.185 | 0.000 |
H5 | 2.150 | 0.562 | 0.000 |
H6 | -0.197 | 1.550 | 0.000 |
H7 | -1.092 | -1.223 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3905 | 2.5120 | 1.1013 | 1.0992 | 2.2042 | 2.6164 | C2 | 1.3905 | 1.4310 | 2.1899 | 2.1517 | 1.0956 | 2.0163 | O3 | 2.5120 | 1.4310 | 2.8304 | 3.4830 | 2.0752 | 0.9886 | H4 | 1.1013 | 2.1899 | 2.8304 | 1.8889 | 3.1831 | 2.5238 | H5 | 1.0992 | 2.1517 | 3.4830 | 1.8889 | 2.5464 | 3.7007 | H6 | 2.2042 | 1.0956 | 2.0752 | 3.1831 | 2.5464 | 2.9136 | H7 | 2.6164 | 2.0163 | 0.9886 | 2.5238 | 3.7007 | 2.9136 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 125.810 | C1 | C2 | H6 | 124.468 | |
C2 | C1 | H4 | 122.582 | C2 | C1 | H5 | 119.133 | |
C2 | O3 | H7 | 111.573 | O3 | C2 | H6 | 109.721 | |
H4 | C1 | H5 | 118.285 |