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 | -340.274769 |
Energy at 298.15K | |
HF Energy | -339.346271 |
Nuclear repulsion energy | 228.892656 |
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 | 3404 | 3208 | 0.18 | |||
2 | A1 | 1959 | 1846 | 748.10 | |||
3 | A1 | 1724 | 1625 | 3.21 | |||
4 | A1 | 1225 | 1155 | 166.63 | |||
5 | A1 | 1148 | 1082 | 37.18 | |||
6 | A1 | 925 | 872 | 34.42 | |||
7 | A1 | 751 | 708 | 4.23 | |||
8 | A2 | 796 | 750 | 0.00 | |||
9 | A2 | 548 | 517 | 0.00 | |||
10 | B1 | 781 | 736 | 2.29 | |||
11 | B1 | 721 | 679 | 100.57 | |||
12 | B1 | 230 | 216 | 1.38 | |||
13 | B2 | 3379 | 3184 | 9.79 | |||
14 | B2 | 1409 | 1328 | 39.94 | |||
15 | B2 | 1137 | 1071 | 144.22 | |||
16 | B2 | 1115 | 1051 | 4.47 | |||
17 | B2 | 915 | 862 | 1.17 | |||
18 | B2 | 533 | 503 | 0.06 |
A | B | C |
---|---|---|
0.31215 | 0.13883 | 0.09609 |
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 | 1.978 |
O3 | 0.000 | 1.109 | -0.018 |
O4 | 0.000 | -1.109 | -0.018 |
C5 | 0.000 | 0.666 | -1.334 |
C6 | 0.000 | -0.666 | -1.334 |
H7 | 0.000 | 1.410 | -2.108 |
H8 | 0.000 | -1.410 | -2.108 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1941 | 1.3685 | 1.3685 | 2.2204 | 2.2204 | 3.2169 | 3.2169 | O2 | 1.1941 | 2.2833 | 2.2833 | 3.3785 | 3.3785 | 4.3220 | 4.3220 | O3 | 1.3685 | 2.2833 | 2.2180 | 1.3887 | 2.2100 | 2.1112 | 3.2729 | O4 | 1.3685 | 2.2833 | 2.2180 | 2.2100 | 1.3887 | 3.2729 | 2.1112 | C5 | 2.2204 | 3.3785 | 1.3887 | 2.2100 | 1.3326 | 1.0730 | 2.2157 | C6 | 2.2204 | 3.3785 | 2.2100 | 1.3887 | 1.3326 | 2.2157 | 1.0730 | H7 | 3.2169 | 4.3220 | 2.1112 | 3.2729 | 1.0730 | 2.2157 | 2.8200 | H8 | 3.2169 | 4.3220 | 3.2729 | 2.1112 | 2.2157 | 1.0730 | 2.8200 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.279 | C1 | O4 | C6 | 107.279 | |
O2 | C1 | O3 | 125.868 | O2 | C1 | O4 | 125.868 | |
O3 | C1 | O4 | 108.264 | O3 | C5 | C6 | 108.589 | |
O3 | C5 | H7 | 117.535 | O4 | C6 | C5 | 108.589 | |
O4 | C6 | H8 | 117.535 | C5 | C6 | H8 | 133.876 | |
C6 | C5 | H7 | 133.876 |