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 | -153.576219 |
Energy at 298.15K | |
HF Energy | -152.977125 |
Nuclear repulsion energy | 69.731247 |
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 | 3168 | 3168 | 8.13 | |||
2 | A | 3117 | 3117 | 7.62 | |||
3 | A | 3051 | 3051 | 3.30 | |||
4 | A | 2946 | 2946 | 95.77 | |||
5 | A | 1813 | 1813 | 160.57 | |||
6 | A | 1499 | 1499 | 8.71 | |||
7 | A | 1488 | 1488 | 20.32 | |||
8 | A | 1437 | 1437 | 11.48 | |||
9 | A | 1406 | 1406 | 13.27 | |||
10 | A | 1149 | 1149 | 21.81 | |||
11 | A | 1149 | 1149 | 0.01 | |||
12 | A | 907 | 907 | 6.19 | |||
13 | A | 787 | 787 | 0.98 | |||
14 | A | 510 | 510 | 14.06 | |||
15 | A | 159 | 159 | 1.82 |
A | B | C |
---|---|---|
1.90276 | 0.33911 | 0.30398 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.232 | 0.401 | 0.000 |
C2 | -1.167 | -0.149 | 0.000 |
O3 | 1.232 | -0.278 | 0.000 |
H4 | 0.311 | 1.504 | 0.000 |
H5 | -1.151 | -1.236 | -0.000 |
H6 | -1.701 | 0.220 | 0.879 |
H7 | -1.701 | 0.221 | -0.879 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5027 | 1.2087 | 1.1057 | 2.1424 | 2.1306 | 2.1306 | C2 | 1.5027 | 2.4025 | 2.2168 | 1.0876 | 1.0925 | 1.0925 | O3 | 1.2087 | 2.4025 | 2.0053 | 2.5682 | 3.1020 | 3.1020 | H4 | 1.1057 | 2.2168 | 2.0053 | 3.1051 | 2.5430 | 2.5430 | H5 | 2.1424 | 1.0876 | 2.5682 | 3.1051 | 1.7879 | 1.7879 | H6 | 2.1306 | 1.0925 | 3.1020 | 2.5430 | 1.7879 | 1.7579 | H7 | 2.1306 | 1.0925 | 3.1020 | 2.5430 | 1.7879 | 1.7579 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.576 | C1 | C2 | H6 | 109.349 | |
C1 | C2 | H7 | 109.349 | C2 | C1 | O3 | 124.416 | |
C2 | C1 | H4 | 115.558 | O3 | C1 | H4 | 120.027 | |
H5 | C2 | H6 | 110.188 | H5 | C2 | H7 | 110.188 | |
H6 | C2 | H7 | 107.120 |