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 | -151.707010 |
Energy at 298.15K | -151.709727 |
HF Energy | -151.448610 |
Nuclear repulsion energy | 63.202177 |
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' | 3332 | 3158 | 2.02 | |||
2 | A' | 3214 | 3047 | 2.13 | |||
3 | A' | 3024 | 2866 | 88.96 | |||
4 | A' | 1553 | 1472 | 9.96 | |||
5 | A' | 1510 | 1431 | 2.34 | |||
6 | A' | 1334 | 1264 | 10.24 | |||
7 | A' | 1057 | 1002 | 5.07 | |||
8 | A' | 950 | 901 | 20.22 | |||
9 | A' | 507 | 480 | 13.57 | |||
10 | A" | 1076 | 1020 | 0.09 | |||
11 | A" | 795 | 753 | 52.09 | |||
12 | A" | 513 | 486 | 0.49 |
A | B | C |
---|---|---|
2.26749 | 0.37464 | 0.32152 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.424 | 0.000 |
H2 | 0.311 | 1.479 | 0.000 |
C3 | 1.069 | -0.519 | 0.000 |
O4 | -1.209 | 0.108 | 0.000 |
H5 | 2.101 | -0.194 | 0.000 |
H6 | 0.845 | -1.578 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1000 | 1.4253 | 1.2495 | 2.1902 | 2.1729 | H2 | 1.1000 | 2.1369 | 2.0470 | 2.4506 | 3.1033 | C3 | 1.4253 | 2.1369 | 2.3623 | 1.0820 | 1.0824 | O4 | 1.2495 | 2.0470 | 2.3623 | 3.3237 | 2.6570 | H5 | 2.1902 | 2.4506 | 1.0820 | 3.3237 | 1.8685 | H6 | 2.1729 | 3.1033 | 1.0824 | 2.6570 | 1.8685 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.139 | C1 | C3 | H6 | 119.478 | |
H2 | C1 | C3 | 114.995 | H2 | C1 | O4 | 121.081 | |
C3 | C1 | O4 | 123.924 | H5 | C3 | H6 | 119.383 |