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 | -340.605965 |
Energy at 298.15K | |
HF Energy | -339.465526 |
Nuclear repulsion energy | 230.562498 |
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 | 3360 | 3137 | 0.21 | |||
2 | A1 | 1982 | 1851 | 702.94 | |||
3 | A1 | 1721 | 1607 | 3.95 | |||
4 | A1 | 1229 | 1148 | 175.64 | |||
5 | A1 | 1150 | 1074 | 20.63 | |||
6 | A1 | 936 | 874 | 32.29 | |||
7 | A1 | 761 | 710 | 4.27 | |||
8 | A2 | 856 | 799 | 0.00 | |||
9 | A2 | 583 | 544 | 0.00 | |||
10 | B1 | 817 | 763 | 6.33 | |||
11 | B1 | 745 | 695 | 81.76 | |||
12 | B1 | 239 | 224 | 0.95 | |||
13 | B2 | 3333 | 3112 | 9.94 | |||
14 | B2 | 1413 | 1319 | 41.50 | |||
15 | B2 | 1144 | 1068 | 131.85 | |||
16 | B2 | 1114 | 1040 | 0.11 | |||
17 | B2 | 922 | 861 | 1.84 | |||
18 | B2 | 548 | 511 | 0.03 |
A | B | C |
---|---|---|
0.31591 | 0.14117 | 0.09757 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.778 |
O2 | 0.000 | 0.000 | 1.960 |
O3 | 0.000 | 1.102 | -0.016 |
O4 | 0.000 | -1.102 | -0.016 |
C5 | 0.000 | 0.662 | -1.323 |
C6 | 0.000 | -0.662 | -1.323 |
H7 | 0.000 | 1.400 | -2.101 |
H8 | 0.000 | -1.400 | -2.101 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1815 | 1.3589 | 1.3589 | 2.2034 | 2.2034 | 3.2009 | 3.2009 | O2 | 1.1815 | 2.2627 | 2.2627 | 3.3491 | 3.3491 | 4.2946 | 4.2946 | O3 | 1.3589 | 2.2627 | 2.2049 | 1.3791 | 2.1961 | 2.1052 | 3.2566 | O4 | 1.3589 | 2.2627 | 2.2049 | 2.1961 | 1.3791 | 3.2566 | 2.1052 | C5 | 2.2034 | 3.3491 | 1.3791 | 2.1961 | 1.3248 | 1.0714 | 2.2039 | C6 | 2.2034 | 3.3491 | 2.1961 | 1.3791 | 1.3248 | 2.2039 | 1.0714 | H7 | 3.2009 | 4.2946 | 2.1052 | 3.2566 | 1.0714 | 2.2039 | 2.7998 | H8 | 3.2009 | 4.2946 | 3.2566 | 2.1052 | 2.2039 | 1.0714 | 2.7998 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.168 | C1 | O4 | C6 | 107.168 | |
O2 | C1 | O3 | 125.777 | O2 | C1 | O4 | 125.777 | |
O3 | C1 | O4 | 108.446 | O3 | C5 | C6 | 108.610 | |
O3 | C5 | H7 | 117.890 | O4 | C6 | C5 | 108.610 | |
O4 | C6 | H8 | 117.890 | C5 | C6 | H8 | 133.501 | |
C6 | C5 | H7 | 133.501 |