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 | -303.503586 |
Energy at 298.15K | -303.510433 |
HF Energy | -302.599770 |
Nuclear repulsion energy | 197.050708 |
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 | 3160 | 3160 | 1.15 | |||
2 | A | 3075 | 3075 | 0.47 | |||
3 | A | 1569 | 1569 | 0.00 | |||
4 | A | 1477 | 1477 | 19.11 | |||
5 | A | 1268 | 1268 | 4.64 | |||
6 | A | 1181 | 1181 | 0.22 | |||
7 | A | 1107 | 1107 | 42.39 | |||
8 | A | 1014 | 1014 | 48.91 | |||
9 | A | 892 | 892 | 16.29 | |||
10 | A | 776 | 776 | 0.12 | |||
11 | A | 398 | 398 | 6.70 | |||
12 | B | 3160 | 3160 | 48.95 | |||
13 | B | 3072 | 3072 | 134.27 | |||
14 | B | 1557 | 1557 | 4.85 | |||
15 | B | 1413 | 1413 | 2.39 | |||
16 | B | 1258 | 1258 | 6.59 | |||
17 | B | 1175 | 1175 | 18.67 | |||
18 | B | 1151 | 1151 | 196.88 | |||
19 | B | 1009 | 1009 | 2.80 | |||
20 | B | 736 | 736 | 3.55 | |||
21 | B | 176 | 176 | 17.18 |
A | B | C |
---|---|---|
0.27670 | 0.27431 | 0.15461 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.186 |
C2 | 0.000 | 1.116 | 0.319 |
C3 | 0.000 | -1.116 | 0.319 |
O4 | -0.377 | -0.614 | -0.943 |
O5 | 0.377 | 0.614 | -0.943 |
H6 | -1.003 | 1.558 | 0.278 |
H7 | 1.003 | -1.558 | 0.278 |
H8 | 0.761 | 1.842 | 0.614 |
H9 | -0.761 | -1.842 | 0.614 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4135 | 1.4135 | 2.2474 | 2.2474 | 2.0630 | 2.0630 | 2.0736 | 2.0736 | C2 | 1.4135 | 2.2328 | 2.1747 | 1.4094 | 1.0964 | 2.8565 | 1.0924 | 3.0692 | C3 | 1.4135 | 2.2328 | 1.4094 | 2.1747 | 2.8565 | 1.0964 | 3.0692 | 1.0924 | O4 | 2.2474 | 2.1747 | 1.4094 | 1.4413 | 2.5695 | 2.0702 | 3.1231 | 2.0199 | O5 | 2.2474 | 1.4094 | 2.1747 | 1.4413 | 2.0702 | 2.5695 | 2.0199 | 3.1231 | H6 | 2.0630 | 1.0964 | 2.8565 | 2.5695 | 2.0702 | 3.7056 | 1.8179 | 3.4253 | H7 | 2.0630 | 2.8565 | 1.0964 | 2.0702 | 2.5695 | 3.7056 | 3.4253 | 1.8179 | H8 | 2.0736 | 1.0924 | 3.0692 | 3.1231 | 2.0199 | 1.8179 | 3.4253 | 3.9865 | H9 | 2.0736 | 3.0692 | 1.0924 | 2.0199 | 3.1231 | 3.4253 | 1.8179 | 3.9865 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 74.176 | O1 | C2 | H6 | 109.920 | |
O1 | C2 | H8 | 111.039 | O1 | C3 | O5 | 74.176 | |
O1 | C3 | H7 | 109.920 | O1 | C3 | H9 | 111.039 | |
C2 | O1 | C3 | 104.340 | C2 | O4 | O5 | 39.741 | |
C3 | O5 | O4 | 39.741 | O4 | C2 | H6 | 98.087 | |
O4 | C2 | H8 | 143.739 | O5 | C3 | H7 | 98.087 | |
O5 | C3 | H9 | 143.739 | H6 | C2 | H8 | 112.306 | |
H7 | C3 | H9 | 112.306 |