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 | -340.959690 |
Energy at 298.15K | |
HF Energy | -340.587624 |
Nuclear repulsion energy | 229.660166 |
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 | 3357 | 3357 | 0.18 | |||
2 | A1 | 1942 | 1942 | 566.69 | |||
3 | A1 | 1676 | 1676 | 2.05 | |||
4 | A1 | 1204 | 1204 | 126.19 | |||
5 | A1 | 1130 | 1130 | 25.11 | |||
6 | A1 | 904 | 904 | 30.11 | |||
7 | A1 | 746 | 746 | 2.64 | |||
8 | A2 | 806 | 806 | 0.00 | |||
9 | A2 | 582 | 582 | 0.00 | |||
10 | B1 | 798 | 798 | 3.08 | |||
11 | B1 | 731 | 731 | 73.29 | |||
12 | B1 | 247 | 247 | 0.80 | |||
13 | B2 | 3330 | 3330 | 8.94 | |||
14 | B2 | 1375 | 1375 | 23.66 | |||
15 | B2 | 1107 | 1107 | 85.48 | |||
16 | B2 | 1042 | 1042 | 35.00 | |||
17 | B2 | 906 | 906 | 0.41 | |||
18 | B2 | 526 | 526 | 0.01 |
A | B | C |
---|---|---|
0.31325 | 0.13996 | 0.09674 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.784 |
O2 | 0.000 | 0.000 | 1.971 |
O3 | 0.000 | 1.107 | -0.022 |
O4 | 0.000 | -1.107 | -0.022 |
C5 | 0.000 | 0.664 | -1.326 |
C6 | 0.000 | -0.664 | -1.326 |
H7 | 0.000 | 1.407 | -2.101 |
H8 | 0.000 | -1.407 | -2.101 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1873 | 1.3693 | 1.3693 | 2.2122 | 2.2122 | 3.2097 | 3.2097 | O2 | 1.1873 | 2.2796 | 2.2796 | 3.3636 | 3.3636 | 4.3084 | 4.3084 | O3 | 1.3693 | 2.2796 | 2.2149 | 1.3779 | 2.2004 | 2.1012 | 3.2628 | O4 | 1.3693 | 2.2796 | 2.2149 | 2.2004 | 1.3779 | 3.2628 | 2.1012 | C5 | 2.2122 | 3.3636 | 1.3779 | 2.2004 | 1.3288 | 1.0731 | 2.2113 | C6 | 2.2122 | 3.3636 | 2.2004 | 1.3779 | 1.3288 | 2.2113 | 1.0731 | H7 | 3.2097 | 4.3084 | 2.1012 | 3.2628 | 1.0731 | 2.2113 | 2.8132 | H8 | 3.2097 | 4.3084 | 3.2628 | 2.1012 | 2.2113 | 1.0731 | 2.8132 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.270 | C1 | O4 | C6 | 107.270 | |
O2 | C1 | O3 | 126.024 | O2 | C1 | O4 | 126.024 | |
O3 | C1 | O4 | 107.952 | O3 | C5 | C6 | 108.754 | |
O3 | C5 | H7 | 117.484 | O4 | C6 | C5 | 108.754 | |
O4 | C6 | H8 | 117.484 | C5 | C6 | H8 | 133.762 | |
C6 | C5 | H7 | 133.762 |