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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -152.778215 |
Energy at 298.15K | -152.780842 |
HF Energy | -152.321583 |
Nuclear repulsion energy | 63.406223 |
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' | 3306 | 3189 | 2.19 | |||
2 | A' | 3178 | 3065 | 2.68 | |||
3 | A' | 2984 | 2878 | 81.43 | |||
4 | A' | 1746 | 1684 | 157.83 | |||
5 | A' | 1475 | 1423 | 12.99 | |||
6 | A' | 1418 | 1368 | 8.43 | |||
7 | A' | 1145 | 1105 | 45.82 | |||
8 | A' | 961 | 927 | 6.19 | |||
9 | A' | 504 | 487 | 15.42 | |||
10 | A" | 1034 | 998 | 1.28 | |||
11 | A" | 732 | 706 | 38.85 | |||
12 | A" | 403 | 389 | 0.74 |
A | B | C |
---|---|---|
2.23560 | 0.37689 | 0.32252 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.432 | 0.000 |
H2 | 0.352 | 1.491 | 0.000 |
C3 | 1.044 | -0.584 | 0.000 |
O4 | -1.184 | 0.171 | 0.000 |
H5 | 2.100 | -0.303 | 0.000 |
H6 | 0.758 | -1.639 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1158 | 1.4569 | 1.2129 | 2.2251 | 2.2052 | H2 | 1.1158 | 2.1872 | 2.0256 | 2.5046 | 3.1559 | C3 | 1.4569 | 2.1872 | 2.3529 | 1.0931 | 1.0931 | O4 | 1.2129 | 2.0256 | 2.3529 | 3.3187 | 2.6547 | H5 | 2.2251 | 2.5046 | 1.0931 | 3.3187 | 1.8943 | H6 | 2.2052 | 3.1559 | 1.0931 | 2.6547 | 1.8943 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 120.861 | C1 | C3 | H6 | 119.033 | |
H2 | C1 | C3 | 115.828 | H2 | C1 | O4 | 120.824 | |
C3 | C1 | O4 | 123.347 | H5 | C3 | H6 | 120.106 |