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 | -300.256174 |
Energy at 298.15K | |
HF Energy | -299.780869 |
Nuclear repulsion energy | 157.552157 |
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 | 3129 | 2915 | 89.90 | |||
2 | A1 | 1932 | 1800 | 23.04 | |||
3 | A1 | 1564 | 1457 | 0.08 | |||
4 | A1 | 1136 | 1059 | 122.30 | |||
5 | A1 | 555 | 517 | 2.03 | |||
6 | A1 | 270 | 251 | 10.96 | |||
7 | A2 | 1113 | 1037 | 0.00 | |||
8 | A2 | 166 | 155 | 0.00 | |||
9 | B1 | 1112 | 1035 | 2.83 | |||
10 | B1 | 120 | 112 | 1.72 | |||
11 | B2 | 3108 | 2895 | 3.43 | |||
12 | B2 | 1841 | 1715 | 543.27 | |||
13 | B2 | 1519 | 1415 | 7.82 | |||
14 | B2 | 1149 | 1070 | 589.46 | |||
15 | B2 | 729 | 679 | 44.25 |
A | B | C |
---|---|---|
1.61963 | 0.08377 | 0.07965 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.383 |
C2 | 0.000 | 1.199 | -0.324 |
C3 | 0.000 | -1.199 | -0.324 |
O4 | 0.000 | 2.268 | 0.228 |
O5 | 0.000 | -2.268 | 0.228 |
H6 | 0.000 | 1.052 | -1.406 |
H7 | 0.000 | -1.052 | -1.406 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3924 | 1.3924 | 2.2729 | 2.2729 | 2.0757 | 2.0757 | C2 | 1.3924 | 2.3989 | 1.2023 | 3.5107 | 1.0920 | 2.4982 | C3 | 1.3924 | 2.3989 | 3.5107 | 1.2023 | 2.4982 | 1.0920 | O4 | 2.2729 | 1.2023 | 3.5107 | 4.5351 | 2.0364 | 3.7002 | O5 | 2.2729 | 3.5107 | 1.2023 | 4.5351 | 3.7002 | 2.0364 | H6 | 2.0757 | 1.0920 | 2.4982 | 2.0364 | 3.7002 | 2.1045 | H7 | 2.0757 | 2.4982 | 1.0920 | 3.7002 | 2.0364 | 2.1045 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 122.149 | O1 | C2 | H6 | 112.776 | |
O1 | C3 | O5 | 122.149 | C2 | O1 | C3 | 118.957 | |
O4 | C2 | H6 | 125.075 |