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 | -340.378498 |
Energy at 298.15K | |
HF Energy | -339.383397 |
Nuclear repulsion energy | 227.649351 |
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 | 3345 | 3345 | 0.32 | |||
2 | A1 | 1899 | 1899 | 694.79 | |||
3 | A1 | 1689 | 1689 | 5.79 | |||
4 | A1 | 1186 | 1186 | 137.15 | |||
5 | A1 | 1111 | 1111 | 46.67 | |||
6 | A1 | 891 | 891 | 37.43 | |||
7 | A1 | 738 | 738 | 3.73 | |||
8 | A2 | 808 | 808 | 0.00 | |||
9 | A2 | 561 | 561 | 0.00 | |||
10 | B1 | 786 | 786 | 3.43 | |||
11 | B1 | 722 | 722 | 82.69 | |||
12 | B1 | 233 | 233 | 0.80 | |||
13 | B2 | 3318 | 3318 | 9.69 | |||
14 | B2 | 1363 | 1363 | 32.41 | |||
15 | B2 | 1097 | 1097 | 124.43 | |||
16 | B2 | 1060 | 1060 | 4.35 | |||
17 | B2 | 896 | 896 | 0.55 | |||
18 | B2 | 524 | 524 | 0.00 |
A | B | C |
---|---|---|
0.30749 | 0.13775 | 0.09513 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.787 |
O2 | 0.000 | 0.000 | 1.984 |
O3 | 0.000 | 1.117 | -0.017 |
O4 | 0.000 | -1.117 | -0.017 |
C5 | 0.000 | 0.671 | -1.340 |
C6 | 0.000 | -0.671 | -1.340 |
H7 | 0.000 | 1.419 | -2.125 |
H8 | 0.000 | -1.419 | -2.125 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1970 | 1.3767 | 1.3767 | 2.2302 | 2.2302 | 3.2392 | 3.2392 | O2 | 1.1970 | 2.2919 | 2.2919 | 3.3909 | 3.3909 | 4.3469 | 4.3469 | O3 | 1.3767 | 2.2919 | 2.2349 | 1.3959 | 2.2248 | 2.1293 | 3.2978 | O4 | 1.3767 | 2.2919 | 2.2349 | 2.2248 | 1.3959 | 3.2978 | 2.1293 | C5 | 2.2302 | 3.3909 | 1.3959 | 2.2248 | 1.3428 | 1.0840 | 2.2329 | C6 | 2.2302 | 3.3909 | 2.2248 | 1.3959 | 1.3428 | 2.2329 | 1.0840 | H7 | 3.2392 | 4.3469 | 2.1293 | 3.2978 | 1.0840 | 2.2329 | 2.8377 | H8 | 3.2392 | 4.3469 | 3.2978 | 2.1293 | 2.2329 | 1.0840 | 2.8377 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.102 | C1 | O4 | C6 | 107.102 | |
O2 | C1 | O3 | 125.737 | O2 | C1 | O4 | 125.737 | |
O3 | C1 | O4 | 108.526 | O3 | C5 | C6 | 108.635 | |
O3 | C5 | H7 | 117.772 | O4 | C6 | C5 | 108.635 | |
O4 | C6 | H8 | 117.772 | C5 | C6 | H8 | 133.593 | |
C6 | C5 | H7 | 133.593 |