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 | -340.985538 |
Energy at 298.15K | -340.980279 |
HF Energy | -339.338063 |
Nuclear repulsion energy | 232.853624 |
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 | 3533 | 3329 | 0.00 | 87.18 | 0.10 | 0.19 |
2 | A1 | 2113 | 1991 | 851.96 | 6.72 | 0.46 | 0.63 |
3 | A1 | 1865 | 1758 | 1.75 | 30.25 | 0.12 | 0.21 |
4 | A1 | 1316 | 1240 | 203.02 | 3.85 | 0.71 | 0.83 |
5 | A1 | 1238 | 1166 | 32.88 | 14.00 | 0.38 | 0.55 |
6 | A1 | 1017 | 959 | 19.27 | 8.93 | 0.17 | 0.29 |
7 | A1 | 810 | 763 | 6.46 | 3.81 | 0.42 | 0.59 |
8 | A2 | 973 | 917 | 0.00 | 3.02 | 0.75 | 0.86 |
9 | A2 | 615 | 579 | 0.00 | 4.87 | 0.75 | 0.86 |
10 | B1 | 897 | 845 | 9.60 | 0.00 | 0.75 | 0.86 |
11 | B1 | 837 | 788 | 109.87 | 3.56 | 0.75 | 0.86 |
12 | B1 | 253 | 238 | 1.36 | 0.06 | 0.75 | 0.86 |
13 | B2 | 3505 | 3302 | 9.18 | 51.81 | 0.75 | 0.86 |
14 | B2 | 1522 | 1434 | 72.51 | 0.01 | 0.75 | 0.86 |
15 | B2 | 1243 | 1171 | 131.90 | 0.34 | 0.75 | 0.86 |
16 | B2 | 1171 | 1103 | 18.12 | 2.78 | 0.75 | 0.86 |
17 | B2 | 988 | 931 | 5.20 | 3.18 | 0.75 | 0.86 |
18 | B2 | 579 | 546 | 0.08 | 2.71 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.31031 | 0.13820 | 0.09561 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.786 |
O2 | 0.000 | 0.000 | 1.986 |
O3 | 0.000 | 1.112 | -0.024 |
O4 | 0.000 | -1.112 | -0.024 |
C5 | 0.000 | 0.668 | -1.334 |
C6 | 0.000 | -0.668 | -1.334 |
H7 | 0.000 | 1.415 | -2.110 |
H8 | 0.000 | -1.415 | -2.110 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1998 | 1.3762 | 1.3762 | 2.2226 | 2.2226 | 3.2230 | 3.2230 | O2 | 1.1998 | 2.2972 | 2.2972 | 3.3862 | 3.3862 | 4.3331 | 4.3331 | O3 | 1.3762 | 2.2972 | 2.2249 | 1.3832 | 2.2101 | 2.1075 | 3.2767 | O4 | 1.3762 | 2.2972 | 2.2249 | 2.2101 | 1.3832 | 3.2767 | 2.1075 | C5 | 2.2226 | 3.3862 | 1.3832 | 2.2101 | 1.3355 | 1.0771 | 2.2224 | C6 | 2.2226 | 3.3862 | 2.2101 | 1.3832 | 1.3355 | 2.2224 | 1.0771 | H7 | 3.2230 | 4.3331 | 2.1075 | 3.2767 | 1.0771 | 2.2224 | 2.8296 | H8 | 3.2230 | 4.3331 | 3.2767 | 2.1075 | 2.2224 | 1.0771 | 2.8296 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.778 | C1 | O4 | C6 | 107.778 | |
O2 | C1 | O3 | 126.003 | O2 | C1 | O4 | 126.003 | |
O3 | C1 | O4 | 107.995 | O3 | C5 | C6 | 108.225 | |
O3 | C5 | H7 | 117.770 | O4 | C6 | C5 | 108.225 | |
O4 | C6 | H8 | 117.770 | C5 | C6 | H8 | 134.006 | |
C6 | C5 | H7 | 134.006 |