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 | -153.625165 |
Energy at 298.15K | |
HF Energy | -152.981442 |
Nuclear repulsion energy | 69.951030 |
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' | 3178 | 3178 | 8.03 | |||
2 | A' | 3061 | 3061 | 3.04 | |||
3 | A' | 2959 | 2959 | 98.05 | |||
4 | A' | 1840 | 1840 | 151.20 | |||
5 | A' | 1486 | 1486 | 19.09 | |||
6 | A' | 1454 | 1454 | 10.93 | |||
7 | A' | 1409 | 1409 | 15.43 | |||
8 | A' | 1154 | 1154 | 22.62 | |||
9 | A' | 911 | 911 | 6.12 | |||
10 | A' | 513 | 513 | 14.34 | |||
11 | A" | 3126 | 3126 | 7.68 | |||
12 | A" | 1499 | 1499 | 9.00 | |||
13 | A" | 1159 | 1159 | 0.03 | |||
14 | A" | 793 | 793 | 0.78 | |||
15 | A" | 161 | 161 | 1.47 |
A | B | C |
---|---|---|
1.91445 | 0.34106 | 0.30575 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.462 | 0.000 |
C2 | -0.932 | -0.713 | 0.000 |
O3 | 1.200 | 0.378 | 0.000 |
H4 | -0.485 | 1.452 | 0.000 |
H5 | -0.370 | -1.641 | 0.000 |
H6 | -1.577 | -0.665 | 0.876 |
H7 | -1.577 | -0.665 | -0.876 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5004 | 1.2032 | 1.1021 | 2.1359 | 2.1273 | 2.1273 | C2 | 1.5004 | 2.3955 | 2.2111 | 1.0845 | 1.0893 | 1.0893 | O3 | 1.2032 | 2.3955 | 1.9983 | 2.5583 | 3.0934 | 3.0934 | H4 | 1.1021 | 2.2111 | 1.9983 | 3.0953 | 2.5379 | 2.5379 | H5 | 2.1359 | 1.0845 | 2.5583 | 3.0953 | 1.7827 | 1.7827 | H6 | 2.1273 | 1.0893 | 3.0934 | 2.5379 | 1.7827 | 1.7529 | H7 | 2.1273 | 1.0893 | 3.0934 | 2.5379 | 1.7827 | 1.7529 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.406 | C1 | C2 | H6 | 109.435 | |
C1 | C2 | H7 | 109.435 | C2 | C1 | O3 | 124.394 | |
C2 | C1 | H4 | 115.487 | O3 | C1 | H4 | 120.119 | |
H5 | C2 | H6 | 110.182 | H5 | C2 | H7 | 110.182 | |
H6 | C2 | H7 | 107.138 |