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 | -298.861938 |
Energy at 298.15K | -298.868387 |
HF Energy | -298.631641 |
Nuclear repulsion energy | 189.967813 |
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 | 3446 | 3005 | 0.06 | |||
2 | A | 3315 | 2890 | 0.01 | |||
3 | A | 1698 | 1481 | 0.10 | |||
4 | A | 1517 | 1323 | 2.52 | |||
5 | A | 1299 | 1133 | 3.88 | |||
6 | A | 1244 | 1085 | 2.82 | |||
7 | A | 1150 | 1003 | 0.13 | |||
8 | A | 1061 | 925 | 0.46 | |||
9 | A | 1023 | 892 | 6.47 | |||
10 | A | 760 | 663 | 0.13 | |||
11 | A | 330 | 288 | 2.99 | |||
12 | B | 3449 | 3007 | 12.27 | |||
13 | B | 3313 | 2888 | 28.10 | |||
14 | B | 1686 | 1470 | 11.98 | |||
15 | B | 1421 | 1239 | 0.03 | |||
16 | B | 1298 | 1132 | 5.92 | |||
17 | B | 1207 | 1052 | 40.61 | |||
18 | B | 1157 | 1009 | 17.73 | |||
19 | B | 1071 | 934 | 2.43 | |||
20 | B | 724 | 631 | 5.05 | |||
21 | B | 115 | 100 | 10.80 |
A | B | C |
---|---|---|
0.26235 | 0.24959 | 0.14226 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.259 |
C2 | 0.000 | 1.146 | 0.333 |
C3 | 0.000 | -1.146 | 0.333 |
O4 | -0.370 | -0.626 | -0.999 |
O5 | 0.370 | 0.626 | -0.999 |
H6 | -1.013 | 1.628 | 0.320 |
H7 | 1.013 | -1.628 | 0.320 |
H8 | 0.770 | 1.895 | 0.637 |
H9 | -0.770 | -1.895 | 0.637 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4727 | 1.4727 | 2.3717 | 2.3717 | 2.1352 | 2.1352 | 2.1383 | 2.1383 | C2 | 1.4727 | 2.2910 | 2.2471 | 1.4766 | 1.1226 | 2.9531 | 1.1168 | 3.1515 | C3 | 1.4727 | 2.2910 | 1.4766 | 2.2471 | 2.9531 | 1.1226 | 3.1515 | 1.1168 | O4 | 2.3717 | 2.2471 | 1.4766 | 1.4542 | 2.6900 | 2.1578 | 3.2143 | 2.1085 | O5 | 2.3717 | 1.4766 | 2.2471 | 1.4542 | 2.1578 | 2.6900 | 2.1085 | 3.2143 | H6 | 2.1352 | 1.1226 | 2.9531 | 2.6900 | 2.1578 | 3.8357 | 1.8307 | 3.5463 | H7 | 2.1352 | 2.9531 | 1.1226 | 2.1578 | 2.6900 | 3.8357 | 3.5463 | 1.8307 | H8 | 2.1383 | 1.1168 | 3.1515 | 3.2143 | 2.1085 | 1.8307 | 3.5463 | 4.0917 | H9 | 2.1383 | 3.1515 | 1.1168 | 2.1085 | 3.2143 | 3.5463 | 1.8307 | 4.0917 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 76.069 | O1 | C2 | H6 | 109.988 | |
O1 | C2 | H8 | 110.584 | O1 | C3 | O5 | 76.069 | |
O1 | C3 | H7 | 109.988 | O1 | C3 | H9 | 110.584 | |
C2 | O1 | C3 | 102.128 | C2 | O4 | O5 | 40.309 | |
C3 | O5 | O4 | 40.309 | O4 | C2 | H6 | 100.581 | |
O4 | C2 | H8 | 143.506 | O5 | C3 | H7 | 100.581 | |
O5 | C3 | H9 | 143.506 | H6 | C2 | H8 | 109.675 | |
H7 | C3 | H9 | 109.675 |