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 | -302.509605 |
Energy at 298.15K | -302.512804 |
HF Energy | -301.559658 |
Nuclear repulsion energy | 163.075222 |
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' | 3744 | 3552 | 113.99 | |||
2 | A' | 3079 | 2921 | 42.32 | |||
3 | A' | 1856 | 1761 | 150.79 | |||
4 | A' | 1751 | 1661 | 63.21 | |||
5 | A' | 1415 | 1342 | 330.89 | |||
6 | A' | 1370 | 1300 | 17.14 | |||
7 | A' | 1240 | 1176 | 3.20 | |||
8 | A' | 903 | 857 | 50.29 | |||
9 | A' | 695 | 659 | 15.59 | |||
10 | A' | 510 | 483 | 5.09 | |||
11 | A' | 291 | 276 | 33.14 | |||
12 | A" | 1017 | 965 | 2.13 | |||
13 | A" | 691 | 656 | 73.97 | |||
14 | A" | 576 | 546 | 43.88 | |||
15 | A" | 183 | 173 | 21.83 |
A | B | C |
---|---|---|
0.36802 | 0.15310 | 0.10812 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.748 | -0.750 | 0.000 |
C2 | 0.000 | 0.584 | 0.000 |
O3 | -0.144 | -1.803 | 0.000 |
O4 | -0.578 | 1.641 | 0.000 |
O5 | 1.328 | 0.436 | 0.000 |
H6 | -1.847 | -0.672 | 0.000 |
H7 | 1.482 | -0.523 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5296 | 1.2145 | 2.3966 | 2.3911 | 1.1010 | 2.2422 | C2 | 1.5296 | 2.3918 | 1.2042 | 1.3367 | 2.2333 | 1.8502 | O3 | 1.2145 | 2.3918 | 3.4711 | 2.6793 | 2.0444 | 2.0696 | O4 | 2.3966 | 1.2042 | 3.4711 | 2.2554 | 2.6376 | 2.9876 | O5 | 2.3911 | 1.3367 | 2.6793 | 2.2554 | 3.3625 | 0.9706 | H6 | 1.1010 | 2.2333 | 2.0444 | 2.6376 | 3.3625 | 3.3322 | H7 | 2.2422 | 1.8502 | 2.0696 | 2.9876 | 0.9706 | 3.3322 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 122.030 | C1 | C2 | O5 | 112.894 | |
C2 | C1 | O3 | 120.861 | C2 | C1 | H6 | 115.224 | |
C2 | O5 | H7 | 105.520 | O3 | C1 | H6 | 123.915 | |
O4 | C2 | O5 | 125.076 |