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 | -151.077647 |
Energy at 298.15K | -151.081709 |
Nuclear repulsion energy | 68.670633 |
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' | 3876 | 3446 | 28.62 | |||
2 | A' | 3629 | 3226 | 0.40 | |||
3 | A' | 3518 | 3128 | 1.16 | |||
4 | A' | 3464 | 3080 | 15.89 | |||
5 | A' | 1830 | 1626 | 46.04 | |||
6 | A' | 1621 | 1441 | 14.15 | |||
7 | A' | 1571 | 1396 | 0.83 | |||
8 | A' | 1418 | 1260 | 0.18 | |||
9 | A' | 1186 | 1055 | 48.91 | |||
10 | A' | 1037 | 921 | 5.81 | |||
11 | A' | 492 | 438 | 7.40 | |||
12 | A" | 1102 | 980 | 8.99 | |||
13 | A" | 891 | 792 | 18.15 | |||
14 | A" | 723 | 642 | 1.97 | |||
15 | A" | 527 | 469 | 75.72 |
A | B | C |
---|---|---|
1.92506 | 0.33713 | 0.28689 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.235 | -0.095 | 0.000 |
C2 | 0.000 | 0.457 | 0.000 |
O3 | -1.229 | -0.233 | 0.000 |
H4 | 1.375 | -1.183 | 0.000 |
H5 | 2.130 | 0.534 | 0.000 |
H6 | -0.152 | 1.550 | 0.000 |
H7 | -0.934 | -1.206 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3528 | 2.4672 | 1.0969 | 1.0941 | 2.1522 | 2.4370 | C2 | 1.3528 | 1.4092 | 2.1405 | 2.1311 | 1.1038 | 1.9077 | O3 | 2.4672 | 1.4092 | 2.7716 | 3.4448 | 2.0834 | 1.0165 | H4 | 1.0969 | 2.1405 | 2.7716 | 1.8758 | 3.1313 | 2.3095 | H5 | 1.0941 | 2.1311 | 3.4448 | 1.8758 | 2.4978 | 3.5237 | H6 | 2.1522 | 1.1038 | 2.0834 | 3.1313 | 2.4978 | 2.8655 | H7 | 2.4370 | 1.9077 | 1.0165 | 2.3095 | 3.5237 | 2.8655 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.562 | C1 | C2 | H6 | 122.017 | |
C2 | C1 | H4 | 121.452 | C2 | C1 | H5 | 120.776 | |
C2 | O3 | H7 | 102.503 | O3 | C2 | H6 | 111.421 | |
H4 | C1 | H5 | 117.772 |