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 | -341.103026 |
Energy at 298.15K | |
HF Energy | -340.684526 |
Nuclear repulsion energy | 229.836571 |
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 | 3340 | 3340 | 0.72 | |||
2 | A1 | 1904 | 1904 | 687.64 | |||
3 | A1 | 1664 | 1664 | 4.96 | |||
4 | A1 | 1197 | 1197 | 137.28 | |||
5 | A1 | 1126 | 1126 | 38.16 | |||
6 | A1 | 899 | 899 | 38.35 | |||
7 | A1 | 744 | 744 | 3.14 | |||
8 | A2 | 839 | 839 | 0.00 | |||
9 | A2 | 584 | 584 | 0.00 | |||
10 | B1 | 785 | 785 | 1.67 | |||
11 | B1 | 722 | 722 | 88.28 | |||
12 | B1 | 243 | 243 | 0.52 | |||
13 | B2 | 3316 | 3316 | 10.94 | |||
14 | B2 | 1374 | 1374 | 23.69 | |||
15 | B2 | 1104 | 1104 | 98.16 | |||
16 | B2 | 1035 | 1035 | 37.27 | |||
17 | B2 | 900 | 900 | 0.00 | |||
18 | B2 | 527 | 527 | 0.01 |
A | B | C |
---|---|---|
0.31476 | 0.13988 | 0.09684 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.785 |
O2 | 0.000 | 0.000 | 1.971 |
O3 | 0.000 | 1.105 | -0.022 |
O4 | 0.000 | -1.105 | -0.022 |
C5 | 0.000 | 0.663 | -1.327 |
C6 | 0.000 | -0.663 | -1.327 |
H7 | 0.000 | 1.402 | -2.103 |
H8 | 0.000 | -1.402 | -2.103 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1863 | 1.3675 | 1.3675 | 2.2134 | 2.2134 | 3.2100 | 3.2100 | O2 | 1.1863 | 2.2781 | 2.2781 | 3.3640 | 3.3640 | 4.3084 | 4.3084 | O3 | 1.3675 | 2.2781 | 2.2092 | 1.3781 | 2.1978 | 2.1026 | 3.2583 | O4 | 1.3675 | 2.2781 | 2.2092 | 2.1978 | 1.3781 | 3.2583 | 2.1026 | C5 | 2.2134 | 3.3640 | 1.3781 | 2.1978 | 1.3267 | 1.0714 | 2.2065 | C6 | 2.2134 | 3.3640 | 2.1978 | 1.3781 | 1.3267 | 2.2065 | 1.0714 | H7 | 3.2100 | 4.3084 | 2.1026 | 3.2583 | 1.0714 | 2.2065 | 2.8045 | H8 | 3.2100 | 4.3084 | 3.2583 | 2.1026 | 2.2065 | 1.0714 | 2.8045 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.446 | C1 | O4 | C6 | 107.446 | |
O2 | C1 | O3 | 126.121 | O2 | C1 | O4 | 126.121 | |
O3 | C1 | O4 | 107.759 | O3 | C5 | C6 | 108.674 | |
O3 | C5 | H7 | 117.723 | O4 | C6 | C5 | 108.674 | |
O4 | C6 | H8 | 117.723 | C5 | C6 | H8 | 133.602 | |
C6 | C5 | H7 | 133.602 |