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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 | -153.447671 |
Energy at 298.15K | -153.451792 |
Nuclear repulsion energy | 70.193732 |
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' | 3896 | 3896 | 31.04 | |||
2 | A' | 3278 | 3278 | 10.66 | |||
3 | A' | 3226 | 3226 | 6.48 | |||
4 | A' | 3173 | 3173 | 5.67 | |||
5 | A' | 1730 | 1730 | 141.20 | |||
6 | A' | 1469 | 1469 | 16.78 | |||
7 | A' | 1388 | 1388 | 1.98 | |||
8 | A' | 1340 | 1340 | 6.42 | |||
9 | A' | 1148 | 1148 | 176.34 | |||
10 | A' | 970 | 970 | 11.39 | |||
11 | A' | 491 | 491 | 13.95 | |||
12 | A" | 996 | 996 | 37.43 | |||
13 | A" | 801 | 801 | 57.17 | |||
14 | A" | 712 | 712 | 0.11 | |||
15 | A" | 432 | 432 | 108.78 |
A | B | C |
---|---|---|
2.01099 | 0.35085 | 0.29873 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.215 | -0.117 | 0.000 |
C2 | 0.000 | 0.444 | 0.000 |
O3 | -1.197 | -0.206 | 0.000 |
H4 | 1.353 | -1.195 | 0.000 |
H5 | 2.098 | 0.510 | 0.000 |
H6 | -0.146 | 1.520 | 0.000 |
H7 | -1.017 | -1.149 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3379 | 2.4138 | 1.0874 | 1.0830 | 2.1284 | 2.4591 | C2 | 1.3379 | 1.3622 | 2.1251 | 2.0991 | 1.0859 | 1.8896 | O3 | 2.4138 | 1.3622 | 2.7352 | 3.3723 | 2.0206 | 0.9599 | H4 | 1.0874 | 2.1251 | 2.7352 | 1.8612 | 3.1013 | 2.3702 | H5 | 1.0830 | 2.0991 | 3.3723 | 1.8612 | 2.4609 | 3.5293 | H6 | 2.1284 | 1.0859 | 2.0206 | 3.1013 | 2.4609 | 2.8071 | H7 | 2.4591 | 1.8896 | 0.9599 | 2.3702 | 3.5293 | 2.8071 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.752 | C1 | C2 | H6 | 122.498 | |
C2 | C1 | H4 | 122.041 | C2 | C1 | H5 | 119.875 | |
C2 | O3 | H7 | 107.665 | O3 | C2 | H6 | 110.750 | |
H4 | C1 | H5 | 118.084 |