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 | -302.440986 |
Energy at 298.15K | -302.444115 |
HF Energy | -301.588448 |
Nuclear repulsion energy | 163.440232 |
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' | 3808 | 3610 | 103.60 | |||
2 | A' | 3097 | 2936 | 29.93 | |||
3 | A' | 1920 | 1820 | 191.74 | |||
4 | A' | 1841 | 1746 | 106.98 | |||
5 | A' | 1417 | 1343 | 285.85 | |||
6 | A' | 1402 | 1329 | 71.17 | |||
7 | A' | 1247 | 1182 | 3.50 | |||
8 | A' | 905 | 858 | 53.05 | |||
9 | A' | 700 | 663 | 17.45 | |||
10 | A' | 521 | 494 | 6.62 | |||
11 | A' | 286 | 272 | 31.45 | |||
12 | A" | 1004 | 952 | 2.77 | |||
13 | A" | 639 | 605 | 49.08 | |||
14 | A" | 552 | 523 | 88.21 | |||
15 | A" | 159 | 151 | 26.74 |
A | B | C |
---|---|---|
0.36719 | 0.15371 | 0.10835 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.748 | -0.758 | 0.000 |
C2 | 0.000 | 0.579 | 0.000 |
O3 | -0.149 | -1.802 | 0.000 |
O4 | -0.582 | 1.623 | 0.000 |
O5 | 1.329 | 0.460 | 0.000 |
H6 | -1.842 | -0.682 | 0.000 |
H7 | 1.537 | -0.485 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5322 | 1.2032 | 2.3866 | 2.4077 | 1.0966 | 2.3012 | C2 | 1.5322 | 2.3859 | 1.1945 | 1.3348 | 2.2319 | 1.8698 | O3 | 1.2032 | 2.3859 | 3.4518 | 2.7022 | 2.0295 | 2.1399 | O4 | 2.3866 | 1.1945 | 3.4518 | 2.2369 | 2.6264 | 2.9886 | O5 | 2.4077 | 1.3348 | 2.7022 | 2.2369 | 3.3701 | 0.9674 | H6 | 1.0966 | 2.2319 | 2.0295 | 2.6264 | 3.3701 | 3.3846 | H7 | 2.3012 | 1.8698 | 2.1399 | 2.9886 | 0.9674 | 3.3846 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.664 | C1 | C2 | O5 | 114.066 | |
C2 | C1 | O3 | 120.973 | C2 | C1 | H6 | 115.205 | |
C2 | O5 | H7 | 107.552 | O3 | C1 | H6 | 123.823 | |
O4 | C2 | O5 | 124.270 |