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 | -340.357241 |
Energy at 298.15K | |
HF Energy | -339.382608 |
Nuclear repulsion energy | 228.256001 |
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 | 3355 | 3236 | 0.27 | |||
2 | A1 | 1933 | 1864 | 740.98 | |||
3 | A1 | 1701 | 1641 | 5.01 | |||
4 | A1 | 1198 | 1155 | 162.73 | |||
5 | A1 | 1124 | 1084 | 34.47 | |||
6 | A1 | 910 | 877 | 36.70 | |||
7 | A1 | 747 | 721 | 4.46 | |||
8 | A2 | 806 | 777 | 0.00 | |||
9 | A2 | 565 | 545 | 0.00 | |||
10 | B1 | 798 | 770 | 7.11 | |||
11 | B1 | 723 | 697 | 82.73 | |||
12 | B1 | 237 | 228 | 0.83 | |||
13 | B2 | 3328 | 3209 | 9.43 | |||
14 | B2 | 1379 | 1330 | 38.43 | |||
15 | B2 | 1116 | 1077 | 133.24 | |||
16 | B2 | 1087 | 1048 | 0.02 | |||
17 | B2 | 905 | 873 | 1.05 | |||
18 | B2 | 532 | 514 | 0.04 |
A | B | C |
---|---|---|
0.30936 | 0.13846 | 0.09565 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.785 |
O2 | 0.000 | 0.000 | 1.978 |
O3 | 0.000 | 1.113 | -0.016 |
O4 | 0.000 | -1.113 | -0.016 |
C5 | 0.000 | 0.671 | -1.337 |
C6 | 0.000 | -0.671 | -1.337 |
H7 | 0.000 | 1.419 | -2.122 |
H8 | 0.000 | -1.419 | -2.122 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1932 | 1.3714 | 1.3714 | 2.2252 | 2.2252 | 3.2347 | 3.2347 | O2 | 1.1932 | 2.2839 | 2.2839 | 3.3822 | 3.3822 | 4.3387 | 4.3387 | O3 | 1.3714 | 2.2839 | 2.2263 | 1.3928 | 2.2195 | 2.1279 | 3.2933 | O4 | 1.3714 | 2.2839 | 2.2263 | 2.2195 | 1.3928 | 3.2933 | 2.1279 | C5 | 2.2252 | 3.3822 | 1.3928 | 2.2195 | 1.3414 | 1.0846 | 2.2322 | C6 | 2.2252 | 3.3822 | 2.2195 | 1.3928 | 1.3414 | 2.2322 | 1.0846 | H7 | 3.2347 | 4.3387 | 2.1279 | 3.2933 | 1.0846 | 2.2322 | 2.8378 | H8 | 3.2347 | 4.3387 | 3.2933 | 2.1279 | 2.2322 | 1.0846 | 2.8378 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.218 | C1 | O4 | C6 | 107.218 | |
O2 | C1 | O3 | 125.741 | O2 | C1 | O4 | 125.741 | |
O3 | C1 | O4 | 108.518 | O3 | C5 | C6 | 108.523 | |
O3 | C5 | H7 | 117.859 | O4 | C6 | C5 | 108.523 | |
O4 | C6 | H8 | 117.859 | C5 | C6 | H8 | 133.618 | |
C6 | C5 | H7 | 133.618 |