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 | -340.260472 |
Energy at 298.15K | |
HF Energy | -339.334980 |
Nuclear repulsion energy | 229.512085 |
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 | 3390 | 3181 | 0.18 | |||
2 | A1 | 2012 | 1888 | 654.02 | |||
3 | A1 | 1737 | 1630 | 1.13 | |||
4 | A1 | 1237 | 1161 | 162.50 | |||
5 | A1 | 1161 | 1090 | 22.65 | |||
6 | A1 | 941 | 883 | 27.06 | |||
7 | A1 | 761 | 714 | 3.80 | |||
8 | A2 | 791 | 742 | 0.00 | |||
9 | A2 | 562 | 527 | 0.00 | |||
10 | B1 | 799 | 750 | 7.78 | |||
11 | B1 | 727 | 682 | 86.89 | |||
12 | B1 | 242 | 227 | 1.65 | |||
13 | B2 | 3365 | 3158 | 8.48 | |||
14 | B2 | 1421 | 1333 | 41.02 | |||
15 | B2 | 1153 | 1082 | 133.39 | |||
16 | B2 | 1125 | 1055 | 8.85 | |||
17 | B2 | 925 | 868 | 2.69 | |||
18 | B2 | 540 | 507 | 0.15 |
A | B | C |
---|---|---|
0.31370 | 0.13967 | 0.09664 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.782 |
O2 | 0.000 | 0.000 | 1.971 |
O3 | 0.000 | 1.106 | -0.018 |
O4 | 0.000 | -1.106 | -0.018 |
C5 | 0.000 | 0.665 | -1.331 |
C6 | 0.000 | -0.665 | -1.331 |
H7 | 0.000 | 1.413 | -2.104 |
H8 | 0.000 | -1.413 | -2.104 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1896 | 1.3643 | 1.3643 | 2.2142 | 2.2142 | 3.2131 | 3.2131 | O2 | 1.1896 | 2.2755 | 2.2755 | 3.3680 | 3.3680 | 4.3134 | 4.3134 | O3 | 1.3643 | 2.2755 | 2.2114 | 1.3850 | 2.2041 | 2.1090 | 3.2708 | O4 | 1.3643 | 2.2755 | 2.2114 | 2.2041 | 1.3850 | 3.2708 | 2.1090 | C5 | 2.2142 | 3.3680 | 1.3850 | 2.2041 | 1.3294 | 1.0764 | 2.2173 | C6 | 2.2142 | 3.3680 | 2.2041 | 1.3850 | 1.3294 | 2.2173 | 1.0764 | H7 | 3.2131 | 4.3134 | 2.1090 | 3.2708 | 1.0764 | 2.2173 | 2.8265 | H8 | 3.2131 | 4.3134 | 3.2708 | 2.1090 | 2.2173 | 1.0764 | 2.8265 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.292 | C1 | O4 | C6 | 107.292 | |
O2 | C1 | O3 | 125.859 | O2 | C1 | O4 | 125.859 | |
O3 | C1 | O4 | 108.282 | O3 | C5 | C6 | 108.567 | |
O3 | C5 | H7 | 117.373 | O4 | C6 | C5 | 108.567 | |
O4 | C6 | H8 | 117.373 | C5 | C6 | H8 | 134.060 | |
C6 | C5 | H7 | 134.060 |