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 | -340.744486 |
Energy at 298.15K | |
HF Energy | -339.480151 |
Nuclear repulsion energy | 230.543088 |
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 | 3359 | 3359 | 0.38 | |||
2 | A1 | 1959 | 1959 | 702.35 | |||
3 | A1 | 1713 | 1713 | 4.92 | |||
4 | A1 | 1223 | 1223 | 167.01 | |||
5 | A1 | 1147 | 1147 | 28.46 | |||
6 | A1 | 927 | 927 | 33.97 | |||
7 | A1 | 757 | 757 | 3.98 | |||
8 | A2 | 858 | 858 | 0.00 | |||
9 | A2 | 583 | 583 | 0.00 | |||
10 | B1 | 812 | 812 | 3.55 | |||
11 | B1 | 747 | 747 | 84.62 | |||
12 | B1 | 237 | 237 | 0.76 | |||
13 | B2 | 3332 | 3332 | 10.49 | |||
14 | B2 | 1406 | 1406 | 37.00 | |||
15 | B2 | 1133 | 1133 | 128.03 | |||
16 | B2 | 1099 | 1099 | 3.22 | |||
17 | B2 | 918 | 918 | 1.33 | |||
18 | B2 | 542 | 542 | 0.01 |
A | B | C |
---|---|---|
0.31583 | 0.14112 | 0.09754 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.779 |
O2 | 0.000 | 0.000 | 1.960 |
O3 | 0.000 | 1.103 | -0.017 |
O4 | 0.000 | -1.103 | -0.017 |
C5 | 0.000 | 0.662 | -1.324 |
C6 | 0.000 | -0.662 | -1.324 |
H7 | 0.000 | 1.399 | -2.098 |
H8 | 0.000 | -1.399 | -2.098 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1812 | 1.3600 | 1.3600 | 2.2042 | 2.2042 | 3.1991 | 3.1991 | O2 | 1.1812 | 2.2638 | 2.2638 | 3.3497 | 3.3497 | 4.2925 | 4.2925 | O3 | 1.3600 | 2.2638 | 2.2058 | 1.3791 | 2.1960 | 2.1022 | 3.2543 | O4 | 1.3600 | 2.2638 | 2.2058 | 2.1960 | 1.3791 | 3.2543 | 2.1022 | C5 | 2.2042 | 3.3497 | 1.3791 | 2.1960 | 1.3240 | 1.0691 | 2.2016 | C6 | 2.2042 | 3.3497 | 2.1960 | 1.3791 | 1.3240 | 2.2016 | 1.0691 | H7 | 3.1991 | 4.2925 | 2.1022 | 3.2543 | 1.0691 | 2.2016 | 2.7978 | H8 | 3.1991 | 4.2925 | 3.2543 | 2.1022 | 2.2016 | 1.0691 | 2.7978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.164 | C1 | O4 | C6 | 107.164 | |
O2 | C1 | O3 | 125.809 | O2 | C1 | O4 | 125.809 | |
O3 | C1 | O4 | 108.381 | O3 | C5 | C6 | 108.645 | |
O3 | C5 | H7 | 117.784 | O4 | C6 | C5 | 108.645 | |
O4 | C6 | H8 | 117.784 | C5 | C6 | H8 | 133.571 | |
C6 | C5 | H7 | 133.571 |