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 | -340.750838 |
Energy at 298.15K | |
HF Energy | -339.462236 |
Nuclear repulsion energy | 230.270858 |
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 | 3367 | 3174 | 0.90 | |||
2 | A1 | 1914 | 1804 | 681.75 | |||
3 | A1 | 1658 | 1563 | 5.26 | |||
4 | A1 | 1214 | 1144 | 165.90 | |||
5 | A1 | 1133 | 1068 | 16.86 | |||
6 | A1 | 909 | 857 | 41.05 | |||
7 | A1 | 744 | 701 | 2.29 | |||
8 | A2 | 827 | 780 | 0.00 | |||
9 | A2 | 586 | 552 | 0.00 | |||
10 | B1 | 791 | 746 | 3.39 | |||
11 | B1 | 719 | 678 | 83.47 | |||
12 | B1 | 246 | 232 | 0.60 | |||
13 | B2 | 3341 | 3150 | 12.99 | |||
14 | B2 | 1381 | 1302 | 24.69 | |||
15 | B2 | 1121 | 1057 | 64.80 | |||
16 | B2 | 1068 | 1007 | 71.05 | |||
17 | B2 | 906 | 854 | 0.33 | |||
18 | B2 | 531 | 501 | 0.00 |
A | B | C |
---|---|---|
0.31532 | 0.14058 | 0.09723 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.780 |
O2 | 0.000 | 0.000 | 1.968 |
O3 | 0.000 | 1.102 | -0.022 |
O4 | 0.000 | -1.102 | -0.022 |
C5 | 0.000 | 0.665 | -1.322 |
C6 | 0.000 | -0.665 | -1.322 |
H7 | 0.000 | 1.403 | -2.099 |
H8 | 0.000 | -1.403 | -2.099 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1877 | 1.3635 | 1.3635 | 2.2052 | 2.2052 | 3.2030 | 3.2030 | O2 | 1.1877 | 2.2750 | 2.2750 | 3.3568 | 3.3568 | 4.3022 | 4.3022 | O3 | 1.3635 | 2.2750 | 2.2049 | 1.3719 | 2.1942 | 2.0986 | 3.2545 | O4 | 1.3635 | 2.2750 | 2.2049 | 2.1942 | 1.3719 | 3.2545 | 2.0986 | C5 | 2.2052 | 3.3568 | 1.3719 | 2.1942 | 1.3300 | 1.0715 | 2.2091 | C6 | 2.2052 | 3.3568 | 2.1942 | 1.3719 | 1.3300 | 2.2091 | 1.0715 | H7 | 3.2030 | 4.3022 | 2.0986 | 3.2545 | 1.0715 | 2.2091 | 2.8062 | H8 | 3.2030 | 4.3022 | 3.2545 | 2.0986 | 2.2091 | 1.0715 | 2.8062 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.451 | C1 | O4 | C6 | 107.451 | |
O2 | C1 | O3 | 126.046 | O2 | C1 | O4 | 126.046 | |
O3 | C1 | O4 | 107.909 | O3 | C5 | C6 | 108.595 | |
O3 | C5 | H7 | 117.868 | O4 | C6 | C5 | 108.595 | |
O4 | C6 | H8 | 117.868 | C5 | C6 | H8 | 133.537 | |
C6 | C5 | H7 | 133.537 |