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 | -378.296295 |
Energy at 298.15K | -378.299553 |
HF Energy | -377.253258 |
Nuclear repulsion energy | 273.292189 |
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 | 3309 | 3152 | 1.06 | |||
2 | A1 | 1900 | 1810 | 45.36 | |||
3 | A1 | 1641 | 1563 | 3.28 | |||
4 | A1 | 1292 | 1231 | 159.33 | |||
5 | A1 | 1062 | 1012 | 18.48 | |||
6 | A1 | 883 | 841 | 6.35 | |||
7 | A1 | 628 | 598 | 0.36 | |||
8 | A1 | 402 | 383 | 9.12 | |||
9 | A2 | 961 | 915 | 0.00 | |||
10 | A2 | 770 | 733 | 0.00 | |||
11 | A2 | 254 | 242 | 0.00 | |||
12 | B1 | 855 | 814 | 67.28 | |||
13 | B1 | 640 | 610 | 0.03 | |||
14 | B1 | 162 | 155 | 1.79 | |||
15 | B2 | 3286 | 3130 | 1.10 | |||
16 | B2 | 1846 | 1758 | 430.59 | |||
17 | B2 | 1332 | 1269 | 0.02 | |||
18 | B2 | 1069 | 1018 | 98.25 | |||
19 | B2 | 912 | 869 | 142.84 | |||
20 | B2 | 702 | 669 | 35.11 | |||
21 | B2 | 558 | 532 | 5.04 |
A | B | C |
---|---|---|
0.22608 | 0.08116 | 0.05972 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.977 |
C2 | 0.000 | 1.133 | 0.160 |
C3 | 0.000 | -1.133 | 0.160 |
O4 | 0.000 | 2.252 | 0.602 |
O5 | 0.000 | -2.252 | 0.602 |
C6 | 0.000 | 0.675 | -1.264 |
C7 | 0.000 | -0.675 | -1.264 |
H8 | 0.000 | 1.372 | -2.103 |
H9 | 0.000 | -1.372 | -2.103 |
O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.3961 | 1.3961 | 2.2827 | 2.2827 | 2.3400 | 2.3400 | 3.3714 | 3.3714 | C2 | 1.3961 | 2.2655 | 1.2031 | 3.4132 | 1.4964 | 2.3012 | 2.2762 | 3.3757 | C3 | 1.3961 | 2.2655 | 3.4132 | 1.2031 | 2.3012 | 1.4964 | 3.3757 | 2.2762 | O4 | 2.2827 | 1.2031 | 3.4132 | 4.5035 | 2.4435 | 3.4708 | 2.8450 | 4.5219 | O5 | 2.2827 | 3.4132 | 1.2031 | 4.5035 | 3.4708 | 2.4435 | 4.5219 | 2.8450 | C6 | 2.3400 | 1.4964 | 2.3012 | 2.4435 | 3.4708 | 1.3491 | 1.0908 | 2.2114 | C7 | 2.3400 | 2.3012 | 1.4964 | 3.4708 | 2.4435 | 1.3491 | 2.2114 | 1.0908 | H8 | 3.3714 | 2.2762 | 3.3757 | 2.8450 | 4.5219 | 1.0908 | 2.2114 | 2.7430 | H9 | 3.3714 | 3.3757 | 2.2762 | 4.5219 | 2.8450 | 2.2114 | 1.0908 | 2.7430 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 122.685 | O1 | C2 | C6 | 107.942 | |
O1 | C3 | O5 | 122.685 | O1 | C3 | C7 | 107.942 | |
C2 | O1 | C3 | 108.455 | C2 | C6 | C7 | 107.830 | |
C2 | C6 | H8 | 122.457 | C3 | C7 | C6 | 107.830 | |
C3 | C7 | H9 | 122.457 | O4 | C2 | C6 | 129.373 | |
O5 | C3 | C7 | 129.373 | C6 | C7 | H9 | 129.712 | |
C7 | C6 | H8 | 129.712 |