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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -266.633107 |
Energy at 298.15K | -266.637222 |
HF Energy | -265.687422 |
Nuclear repulsion energy | 152.510833 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3814 | 3629 | 44.33 | |||
2 | A | 3222 | 3066 | 4.34 | |||
3 | A | 1511 | 1438 | 29.73 | |||
4 | A | 1308 | 1244 | 0.62 | |||
5 | A | 1231 | 1171 | 31.13 | |||
6 | A | 951 | 905 | 94.40 | |||
7 | A | 935 | 889 | 3.03 | |||
8 | A | 538 | 512 | 90.91 | |||
9 | A | 502 | 478 | 11.49 | |||
10 | A | 336 | 320 | 17.55 | |||
11 | A | 123 | 117 | 0.00 | |||
12 | B | 3814 | 3629 | 55.97 | |||
13 | B | 3223 | 3066 | 6.64 | |||
14 | B | 2030 | 1932 | 363.82 | |||
15 | B | 1409 | 1341 | 62.28 | |||
16 | B | 1277 | 1215 | 1.32 | |||
17 | B | 1115 | 1061 | 540.14 | |||
18 | B | 870 | 827 | 14.16 | |||
19 | B | 630 | 599 | 50.17 | |||
20 | B | 490 | 466 | 90.50 | |||
21 | B | 149 | 142 | 0.59 |
A | B | C |
---|---|---|
0.79134 | 0.07510 | 0.07339 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.321 |
C2 | 0.000 | 1.312 | 0.359 |
C3 | 0.000 | -1.312 | 0.359 |
O4 | 0.777 | 2.144 | -0.398 |
O5 | -0.777 | -2.144 | -0.398 |
H6 | -0.643 | 1.886 | 1.012 |
H7 | 0.643 | -1.886 | 1.012 |
H8 | 1.341 | 1.585 | -0.944 |
H9 | -1.341 | -1.585 | -0.944 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3125 | 1.3125 | 2.3914 | 2.3914 | 2.1086 | 2.1086 | 2.4313 | 2.4313 | C2 | 1.3125 | 2.6239 | 1.3673 | 3.6223 | 1.0814 | 3.3264 | 1.8895 | 3.4476 | C3 | 1.3125 | 2.6239 | 3.6223 | 1.3673 | 3.3264 | 1.0814 | 3.4476 | 1.8895 | O4 | 2.3914 | 1.3673 | 3.6223 | 4.5613 | 2.0180 | 4.2715 | 0.9638 | 4.3231 | O5 | 2.3914 | 3.6223 | 1.3673 | 4.5613 | 4.2715 | 2.0180 | 4.3231 | 0.9638 | H6 | 2.1086 | 1.0814 | 3.3264 | 2.0180 | 4.2715 | 3.9845 | 2.8024 | 4.0444 | H7 | 2.1086 | 3.3264 | 1.0814 | 4.2715 | 2.0180 | 3.9845 | 4.0444 | 2.8024 | H8 | 2.4313 | 1.8895 | 3.4476 | 0.9638 | 4.3231 | 2.8024 | 4.0444 | 4.1520 | H9 | 2.4313 | 3.4476 | 1.8895 | 4.3231 | 0.9638 | 4.0444 | 2.8024 | 4.1520 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 126.342 | C1 | C2 | H6 | 123.200 | |
C1 | C3 | O5 | 126.342 | C1 | C3 | H7 | 123.200 | |
C2 | C1 | C3 | 176.734 | C2 | O4 | H8 | 107.029 | |
C3 | O5 | H9 | 107.029 | O4 | C2 | H6 | 110.457 | |
O5 | C3 | H7 | 110.457 |