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 | -302.383472 |
Energy at 298.15K | |
HF Energy | -301.524239 |
Nuclear repulsion energy | 158.538618 |
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 | 3080 | 2967 | 61.28 | |||
2 | A1 | 1894 | 1825 | 24.07 | |||
3 | A1 | 1446 | 1393 | 0.01 | |||
4 | A1 | 1153 | 1111 | 98.37 | |||
5 | A1 | 540 | 520 | 0.49 | |||
6 | A1 | 284 | 274 | 14.74 | |||
7 | A2 | 1019 | 982 | 0.00 | |||
8 | A2 | 172 | 166 | 0.00 | |||
9 | B1 | 1026 | 989 | 0.00 | |||
10 | B1 | 125 | 120 | 4.97 | |||
11 | B2 | 3058 | 2946 | 1.10 | |||
12 | B2 | 1816 | 1750 | 690.97 | |||
13 | B2 | 1391 | 1340 | 14.44 | |||
14 | B2 | 1090 | 1050 | 678.16 | |||
15 | B2 | 703 | 677 | 45.36 |
A | B | C |
---|---|---|
1.59162 | 0.08562 | 0.08125 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.400 |
C2 | 0.000 | 1.179 | -0.324 |
C3 | 0.000 | -1.179 | -0.324 |
O4 | 0.000 | 2.246 | 0.221 |
O5 | 0.000 | -2.246 | 0.221 |
H6 | 0.000 | 1.031 | -1.422 |
H7 | 0.000 | -1.031 | -1.422 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3835 | 1.3835 | 2.2529 | 2.2529 | 2.0929 | 2.0929 | C2 | 1.3835 | 2.3589 | 1.1973 | 3.4683 | 1.1079 | 2.4684 | C3 | 1.3835 | 2.3589 | 3.4683 | 1.1973 | 2.4684 | 1.1079 | O4 | 2.2529 | 1.1973 | 3.4683 | 4.4917 | 2.0426 | 3.6656 | O5 | 2.2529 | 3.4683 | 1.1973 | 4.4917 | 3.6656 | 2.0426 | H6 | 2.0929 | 1.1079 | 2.4684 | 2.0426 | 3.6656 | 2.0627 | H7 | 2.0929 | 2.4684 | 1.1079 | 3.6656 | 2.0426 | 2.0627 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 121.443 | O1 | C2 | H6 | 113.830 | |
O1 | C3 | O5 | 121.443 | C2 | O1 | C3 | 116.971 | |
O4 | C2 | H6 | 124.727 |