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 | -152.343538 |
Energy at 298.15K | -152.347724 |
HF Energy | -152.039048 |
Nuclear repulsion energy | 69.079331 |
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' | 3515 | 3356 | 9.35 | |||
2 | A' | 3296 | 3147 | 9.25 | |||
3 | A' | 3248 | 3101 | 4.91 | |||
4 | A' | 3195 | 3051 | 4.48 | |||
5 | A' | 1684 | 1608 | 77.60 | |||
6 | A' | 1527 | 1458 | 17.37 | |||
7 | A' | 1407 | 1343 | 0.69 | |||
8 | A' | 1381 | 1319 | 13.20 | |||
9 | A' | 1107 | 1057 | 129.92 | |||
10 | A' | 960 | 917 | 49.54 | |||
11 | A' | 492 | 470 | 14.30 | |||
12 | A" | 1032 | 985 | 35.52 | |||
13 | A" | 870 | 831 | 89.41 | |||
14 | A" | 713 | 681 | 0.15 | |||
15 | A" | 487 | 465 | 154.46 |
A | B | C |
---|---|---|
1.99687 | 0.33676 | 0.28816 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.238 | -0.067 | 0.000 |
C2 | 0.000 | 0.447 | 0.000 |
O3 | -1.217 | -0.252 | 0.000 |
H4 | 1.428 | -1.136 | 0.000 |
H5 | 2.099 | 0.588 | 0.000 |
H6 | -0.191 | 1.513 | 0.000 |
H7 | -1.033 | -1.228 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3406 | 2.4618 | 1.0860 | 1.0819 | 2.1302 | 2.5505 | C2 | 1.3406 | 1.4029 | 2.1320 | 2.1040 | 1.0829 | 1.9676 | O3 | 2.4618 | 1.4029 | 2.7887 | 3.4206 | 2.0410 | 0.9935 | H4 | 1.0860 | 2.1320 | 2.7887 | 1.8503 | 3.1046 | 2.4625 | H5 | 1.0819 | 2.1040 | 3.4206 | 1.8503 | 2.4698 | 3.6203 | H6 | 2.1302 | 1.0829 | 2.0410 | 3.1046 | 2.4698 | 2.8671 | H7 | 2.5505 | 1.9676 | 0.9935 | 2.4625 | 3.6203 | 2.8671 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 127.602 | C1 | C2 | H6 | 122.689 | |
C2 | C1 | H4 | 122.606 | C2 | C1 | H5 | 120.204 | |
C2 | O3 | H7 | 109.191 | O3 | C2 | H6 | 109.708 | |
H4 | C1 | H5 | 117.190 |