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 | -152.348164 |
Energy at 298.15K | |
HF Energy | -152.054029 |
Nuclear repulsion energy | 68.956710 |
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' | 3207 | 2984 | 9.58 | |||
2 | A' | 3104 | 2888 | 1.74 | |||
3 | A' | 3015 | 2805 | 103.58 | |||
4 | A' | 1788 | 1664 | 66.62 | |||
5 | A' | 1574 | 1465 | 18.44 | |||
6 | A' | 1504 | 1399 | 4.21 | |||
7 | A' | 1483 | 1380 | 27.97 | |||
8 | A' | 1166 | 1085 | 27.11 | |||
9 | A' | 902 | 839 | 9.50 | |||
10 | A' | 506 | 471 | 12.61 | |||
11 | A" | 3160 | 2940 | 8.44 | |||
12 | A" | 1586 | 1476 | 12.44 | |||
13 | A" | 1201 | 1118 | 0.56 | |||
14 | A" | 842 | 783 | 2.27 | |||
15 | A" | 169 | 157 | 0.49 |
A | B | C |
---|---|---|
1.88614 | 0.32964 | 0.29618 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.468 | 0.000 |
C2 | -0.956 | -0.714 | 0.000 |
O3 | 1.227 | 0.378 | 0.000 |
H4 | -0.499 | 1.448 | 0.000 |
H5 | -0.384 | -1.643 | 0.000 |
H6 | -1.598 | -0.673 | 0.885 |
H7 | -1.598 | -0.673 | -0.885 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5197 | 1.2299 | 1.1003 | 2.1449 | 2.1540 | 2.1540 | C2 | 1.5197 | 2.4400 | 2.2101 | 1.0904 | 1.0948 | 1.0948 | O3 | 1.2299 | 2.4400 | 2.0307 | 2.5837 | 3.1413 | 3.1413 | H4 | 1.1003 | 2.2101 | 2.0307 | 3.0931 | 2.5481 | 2.5481 | H5 | 2.1449 | 1.0904 | 2.5837 | 3.0931 | 1.7884 | 1.7884 | H6 | 2.1540 | 1.0948 | 3.1413 | 2.5481 | 1.7884 | 1.7707 | H7 | 2.1540 | 1.0948 | 3.1413 | 2.5481 | 1.7884 | 1.7707 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.425 | C1 | C2 | H6 | 109.880 | |
C1 | C2 | H7 | 109.880 | C2 | C1 | O3 | 124.764 | |
C2 | C1 | H4 | 114.075 | O3 | C1 | H4 | 121.161 | |
H5 | C2 | H6 | 109.854 | H5 | C2 | H7 | 109.854 | |
H6 | C2 | H7 | 107.929 |