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 | -191.344467 |
Energy at 298.15K | -191.348612 |
HF Energy | -190.735904 |
Nuclear repulsion energy | 108.456675 |
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 | 3213 | 3018 | 1.39 | |||
2 | A1 | 1913 | 1797 | 254.51 | |||
3 | A1 | 1486 | 1395 | 2.46 | |||
4 | A1 | 1081 | 1015 | 15.34 | |||
5 | A1 | 1055 | 991 | 17.03 | |||
6 | A1 | 739 | 694 | 2.91 | |||
7 | A2 | 3309 | 3108 | 0.00 | |||
8 | A2 | 1192 | 1119 | 0.00 | |||
9 | A2 | 670 | 629 | 0.00 | |||
10 | B1 | 3320 | 3118 | 0.77 | |||
11 | B1 | 1134 | 1065 | 0.03 | |||
12 | B1 | 725 | 681 | 0.91 | |||
13 | B1 | 299 | 281 | 4.60 | |||
14 | B2 | 3212 | 3017 | 1.19 | |||
15 | B2 | 1466 | 1377 | 5.31 | |||
16 | B2 | 1110 | 1043 | 14.98 | |||
17 | B2 | 997 | 936 | 102.85 | |||
18 | B2 | 513 | 482 | 1.65 |
A | B | C |
---|---|---|
0.67922 | 0.24617 | 0.19472 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.377 |
O2 | 0.000 | 0.000 | 1.592 |
C3 | 0.000 | 0.786 | -0.861 |
C4 | 0.000 | -0.786 | -0.861 |
H5 | 0.913 | 1.281 | -1.164 |
H6 | -0.913 | 1.281 | -1.164 |
H7 | -0.913 | -1.281 | -1.164 |
H8 | 0.913 | -1.281 | -1.164 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2151 | 1.4667 | 1.4667 | 2.2020 | 2.2020 | 2.2020 | 2.2020 | O2 | 1.2151 | 2.5761 | 2.5761 | 3.1733 | 3.1733 | 3.1733 | 3.1733 | C3 | 1.4667 | 2.5761 | 1.5727 | 1.0819 | 1.0819 | 2.2803 | 2.2803 | C4 | 1.4667 | 2.5761 | 1.5727 | 2.2803 | 2.2803 | 1.0819 | 1.0819 | H5 | 2.2020 | 3.1733 | 1.0819 | 2.2803 | 1.8268 | 3.1465 | 2.5619 | H6 | 2.2020 | 3.1733 | 1.0819 | 2.2803 | 1.8268 | 2.5619 | 3.1465 | H7 | 2.2020 | 3.1733 | 2.2803 | 1.0819 | 3.1465 | 2.5619 | 1.8268 | H8 | 2.2020 | 3.1733 | 2.2803 | 1.0819 | 2.5619 | 3.1465 | 1.8268 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 57.577 | C1 | C3 | H5 | 118.767 | |
C1 | C3 | H6 | 118.767 | C1 | C4 | C3 | 57.577 | |
C1 | C4 | H7 | 118.767 | C1 | C4 | H8 | 118.767 | |
O2 | C1 | C3 | 147.577 | O2 | C1 | C4 | 147.577 | |
C3 | C1 | C4 | 64.845 | C3 | C4 | H7 | 117.202 | |
C3 | C4 | H8 | 117.202 | C4 | C3 | H5 | 117.202 | |
C4 | C3 | H6 | 117.202 | H5 | C3 | H6 | 115.184 | |
H7 | C4 | H8 | 115.184 |
Electronic state