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 | -153.466480 |
Energy at 298.15K | -153.470563 |
Nuclear repulsion energy | 69.978232 |
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' | 3853 | 3853 | ||||
2 | A' | 3259 | 3259 | ||||
3 | A' | 3204 | 3204 | ||||
4 | A' | 3152 | 3152 | ||||
5 | A' | 1695 | 1695 | ||||
6 | A' | 1453 | 1453 | ||||
7 | A' | 1375 | 1375 | ||||
8 | A' | 1324 | 1324 | ||||
9 | A' | 1131 | 1131 | ||||
10 | A' | 957 | 957 | ||||
11 | A' | 483 | 483 | ||||
12 | A" | 972 | 972 | ||||
13 | A" | 764 | 764 | ||||
14 | A" | 695 | 695 | ||||
15 | A" | 435 | 435 |
A | B | C |
---|---|---|
1.99812 | 0.34860 | 0.29682 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.219 | -0.120 | 0.000 |
C2 | 0.000 | 0.446 | 0.000 |
O3 | -1.202 | -0.204 | 0.000 |
H4 | 1.354 | -1.201 | 0.000 |
H5 | 2.105 | 0.506 | 0.000 |
H6 | -0.145 | 1.524 | 0.000 |
H7 | -1.015 | -1.149 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3442 | 2.4224 | 1.0892 | 1.0847 | 2.1364 | 2.4598 | C2 | 1.3442 | 1.3662 | 2.1316 | 2.1058 | 1.0876 | 1.8901 | O3 | 2.4224 | 1.3662 | 2.7428 | 3.3820 | 2.0251 | 0.9626 | H4 | 1.0892 | 2.1316 | 2.7428 | 1.8651 | 3.1097 | 2.3693 | H5 | 1.0847 | 2.1058 | 3.3820 | 1.8651 | 2.4697 | 3.5317 | H6 | 2.1364 | 1.0876 | 2.0251 | 3.1097 | 2.4697 | 2.8102 | H7 | 2.4598 | 1.8901 | 0.9626 | 2.3693 | 3.5317 | 2.8102 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.697 | C1 | C2 | H6 | 122.577 | |
C2 | C1 | H4 | 121.977 | C2 | C1 | H5 | 119.842 | |
C2 | O3 | H7 | 107.238 | O3 | C2 | H6 | 110.725 | |
H4 | C1 | H5 | 118.181 |