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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -337.965770 |
Energy at 298.15K | |
HF Energy | -337.430248 |
Nuclear repulsion energy | 225.699230 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3447 | 3207 | 0.84 | |||
2 | A1 | 1996 | 1857 | 535.21 | |||
3 | A1 | 1726 | 1606 | 0.06 | |||
4 | A1 | 1230 | 1144 | 62.70 | |||
5 | A1 | 1117 | 1040 | 105.21 | |||
6 | A1 | 886 | 825 | 28.30 | |||
7 | A1 | 759 | 706 | 4.93 | |||
8 | A2 | 928 | 864 | 0.00 | |||
9 | A2 | 576 | 536 | 0.00 | |||
10 | B1 | 822 | 765 | 15.05 | |||
11 | B1 | 766 | 713 | 111.32 | |||
12 | B1 | 236 | 220 | 4.08 | |||
13 | B2 | 3414 | 3177 | 8.71 | |||
14 | B2 | 1407 | 1309 | 8.20 | |||
15 | B2 | 1078 | 1003 | 113.16 | |||
16 | B2 | 1035 | 963 | 44.99 | |||
17 | B2 | 915 | 851 | 0.46 | |||
18 | B2 | 538 | 501 | 0.00 |
A | B | C |
---|---|---|
0.30656 | 0.13392 | 0.09321 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.813 |
O2 | 0.000 | 0.000 | 2.007 |
O3 | 0.000 | 1.125 | -0.019 |
O4 | 0.000 | -1.125 | -0.019 |
C5 | 0.000 | 0.662 | -1.362 |
C6 | 0.000 | -0.662 | -1.362 |
H7 | 0.000 | 1.398 | -2.136 |
H8 | 0.000 | -1.398 | -2.136 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1936 | 1.3999 | 1.3999 | 2.2739 | 2.2739 | 3.2641 | 3.2641 | O2 | 1.1936 | 2.3177 | 2.3177 | 3.4334 | 3.4334 | 4.3726 | 4.3726 | O3 | 1.3999 | 2.3177 | 2.2509 | 1.4204 | 2.2359 | 2.1344 | 3.2941 | O4 | 1.3999 | 2.3177 | 2.2509 | 2.2359 | 1.4204 | 3.2941 | 2.1344 | C5 | 2.2739 | 3.4334 | 1.4204 | 2.2359 | 1.3246 | 1.0682 | 2.2013 | C6 | 2.2739 | 3.4334 | 2.2359 | 1.4204 | 1.3246 | 2.2013 | 1.0682 | H7 | 3.2641 | 4.3726 | 2.1344 | 3.2941 | 1.0682 | 2.2013 | 2.7969 | H8 | 3.2641 | 4.3726 | 3.2941 | 2.1344 | 2.2013 | 1.0682 | 2.7969 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.462 | C1 | O4 | C6 | 107.462 | |
O2 | C1 | O3 | 126.491 | O2 | C1 | O4 | 126.491 | |
O3 | C1 | O4 | 107.018 | O3 | C5 | C6 | 109.029 | |
O3 | C5 | H7 | 117.409 | O4 | C6 | C5 | 109.029 | |
O4 | C6 | H8 | 117.409 | C5 | C6 | H8 | 133.562 | |
C6 | C5 | H7 | 133.562 |