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 | C1 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -341.241161 |
Energy at 298.15K | |
HF Energy | -341.026548 |
Nuclear repulsion energy | 263.483573 |
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 | 3214 | 3214 | 12.14 | |||
2 | A1 | 3005 | 3005 | 175.77 | |||
3 | A1 | 1587 | 1587 | 10.42 | |||
4 | A1 | 1223 | 1223 | 6.18 | |||
5 | A1 | 944 | 944 | 75.84 | |||
6 | A1 | 704 | 704 | 0.77 | |||
7 | A1 | 439 | 439 | 24.36 | |||
8 | A2 | 1409 | 1409 | 0.00 | |||
9 | A2 | 1251 | 1251 | 0.00 | |||
10 | A2 | 899 | 899 | 0.00 | |||
11 | E | 3208 | 3208 | 22.78 | |||
11 | E | 3208 | 3208 | 22.78 | |||
12 | E | 2989 | 2989 | 23.18 | |||
12 | E | 2989 | 2989 | 23.18 | |||
13 | E | 1567 | 1567 | 0.01 | |||
13 | E | 1567 | 1567 | 0.01 | |||
14 | E | 1463 | 1463 | 20.59 | |||
14 | E | 1463 | 1463 | 20.59 | |||
15 | E | 1330 | 1330 | 0.74 | |||
15 | E | 1330 | 1330 | 0.74 | |||
16 | E | 1141 | 1141 | 119.31 | |||
16 | E | 1141 | 1141 | 119.31 | |||
17 | E | 1046 | 1046 | 112.12 | |||
17 | E | 1046 | 1046 | 112.11 | |||
18 | E | 894 | 894 | 20.29 | |||
18 | E | 894 | 894 | 20.28 | |||
19 | E | 505 | 505 | 13.67 | |||
19 | E | 505 | 505 | 13.67 | |||
20 | E | 287 | 287 | 0.07 | |||
20 | E | 287 | 287 | 0.07 |
A | B | C |
---|---|---|
0.16632 | 0.16632 | 0.09226 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.365 | 0.190 |
C2 | -1.182 | -0.682 | 0.190 |
C3 | 1.182 | -0.682 | 0.190 |
O4 | -1.205 | 0.696 | -0.273 |
O5 | 1.205 | 0.696 | -0.273 |
O6 | 0.000 | -1.391 | -0.273 |
H7 | 0.000 | 2.359 | -0.244 |
H8 | 0.000 | 1.401 | 1.291 |
H9 | -2.043 | -1.179 | -0.244 |
H10 | -1.213 | -0.700 | 1.291 |
H11 | 2.043 | -1.179 | -0.244 |
H12 | 1.213 | -0.700 | 1.291 |
C1 | C2 | C3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.3642 | 2.3642 | 1.4541 | 1.4541 | 2.7950 | 1.0844 | 1.1012 | 3.2916 | 2.6362 | 3.2916 | 2.6362 | C2 | 2.3642 | 2.3642 | 1.4541 | 2.7950 | 1.4541 | 3.2916 | 2.6362 | 1.0844 | 1.1012 | 3.2916 | 2.6362 | C3 | 2.3642 | 2.3642 | 2.7950 | 1.4541 | 1.4541 | 3.2916 | 2.6362 | 3.2916 | 2.6362 | 1.0844 | 1.1012 | O4 | 1.4541 | 1.4541 | 2.7950 | 2.4099 | 2.4099 | 2.0538 | 2.0964 | 2.0538 | 2.0964 | 3.7501 | 3.2004 | O5 | 1.4541 | 2.7950 | 1.4541 | 2.4099 | 2.4099 | 2.0538 | 2.0964 | 3.7501 | 3.2004 | 2.0538 | 2.0964 | O6 | 2.7950 | 1.4541 | 1.4541 | 2.4099 | 2.4099 | 3.7501 | 3.2004 | 2.0538 | 2.0964 | 2.0538 | 2.0964 | H7 | 1.0844 | 3.2916 | 3.2916 | 2.0538 | 2.0538 | 3.7501 | 1.8091 | 4.0853 | 3.6312 | 4.0853 | 3.6312 | H8 | 1.1012 | 2.6362 | 2.6362 | 2.0964 | 2.0964 | 3.2004 | 1.8091 | 3.6312 | 2.4265 | 3.6312 | 2.4265 | H9 | 3.2916 | 1.0844 | 3.2916 | 2.0538 | 3.7501 | 2.0538 | 4.0853 | 3.6312 | 1.8091 | 4.0853 | 3.6312 | H10 | 2.6362 | 1.1012 | 2.6362 | 2.0964 | 3.2004 | 2.0964 | 3.6312 | 2.4265 | 1.8091 | 3.6312 | 2.4265 | H11 | 3.2916 | 3.2916 | 1.0844 | 3.7501 | 2.0538 | 2.0538 | 4.0853 | 3.6312 | 4.0853 | 3.6312 | 1.8091 | H12 | 2.6362 | 2.6362 | 1.1012 | 3.2004 | 2.0964 | 2.0964 | 3.6312 | 2.4265 | 3.6312 | 2.4265 | 1.8091 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 108.766 | C1 | O5 | C3 | 108.766 | |
C2 | O6 | C3 | 108.766 | O4 | C1 | O5 | 111.921 | |
O4 | C1 | H7 | 107.110 | O4 | C1 | H8 | 109.478 | |
O4 | C2 | O6 | 111.921 | O4 | C2 | H9 | 107.110 | |
O4 | C2 | H10 | 109.478 | O5 | C1 | H7 | 107.110 | |
O5 | C1 | H8 | 109.478 | O5 | C3 | O6 | 111.921 | |
O5 | C3 | H11 | 107.110 | O5 | C3 | H12 | 109.478 | |
O6 | C2 | H9 | 107.110 | O6 | C2 | H10 | 109.478 | |
O6 | C3 | H11 | 107.110 | O6 | C3 | H12 | 109.478 | |
H7 | C1 | H8 | 111.732 | H9 | C2 | H10 | 111.732 | |
H11 | C3 | H12 | 111.732 |