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 | -304.204987 |
Energy at 298.15K | -304.211672 |
HF Energy | -304.204987 |
Nuclear repulsion energy | 196.068473 |
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 | 3094 | 2985 | 1.01 | |||
2 | A | 3007 | 2902 | 0.59 | |||
3 | A | 1538 | 1484 | 0.00 | |||
4 | A | 1424 | 1374 | 10.85 | |||
5 | A | 1224 | 1181 | 2.76 | |||
6 | A | 1148 | 1108 | 0.19 | |||
7 | A | 1042 | 1005 | 20.67 | |||
8 | A | 967 | 933 | 65.16 | |||
9 | A | 859 | 829 | 11.10 | |||
10 | A | 747 | 721 | 0.55 | |||
11 | A | 372 | 359 | 5.57 | |||
12 | B | 3093 | 2985 | 53.72 | |||
13 | B | 3004 | 2899 | 149.45 | |||
14 | B | 1525 | 1471 | 5.28 | |||
15 | B | 1367 | 1319 | 4.65 | |||
16 | B | 1215 | 1173 | 4.88 | |||
17 | B | 1139 | 1099 | 10.66 | |||
18 | B | 1090 | 1051 | 173.98 | |||
19 | B | 931 | 898 | 6.19 | |||
20 | B | 698 | 673 | 1.74 | |||
21 | B | 158 | 153 | 13.65 |
A | B | C |
---|---|---|
0.27433 | 0.27106 | 0.15309 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.186 |
C2 | 0.000 | 1.118 | 0.323 |
C3 | 0.000 | -1.118 | 0.323 |
O4 | 0.360 | 0.620 | -0.950 |
O5 | -0.360 | -0.620 | -0.950 |
H6 | 0.773 | 1.837 | 0.612 |
H7 | -0.773 | -1.837 | 0.612 |
H8 | -0.997 | 1.584 | 0.308 |
H9 | 0.997 | -1.584 | 0.308 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4124 | 1.4124 | 2.2533 | 2.2533 | 2.0741 | 2.0741 | 2.0671 | 2.0671 | C2 | 1.4124 | 2.2369 | 1.4146 | 2.1847 | 1.0940 | 3.0684 | 1.1001 | 2.8802 | C3 | 1.4124 | 2.2369 | 2.1847 | 1.4146 | 3.0684 | 1.0940 | 2.8802 | 1.1001 | O4 | 2.2533 | 1.4146 | 2.1847 | 1.4336 | 2.0228 | 3.1239 | 2.0867 | 2.6157 | O5 | 2.2533 | 2.1847 | 1.4146 | 1.4336 | 3.1239 | 2.0228 | 2.6157 | 2.0867 | H6 | 2.0741 | 1.0940 | 3.0684 | 2.0228 | 3.1239 | 3.9860 | 1.8135 | 3.4414 | H7 | 2.0741 | 3.0684 | 1.0940 | 3.1239 | 2.0228 | 3.9860 | 3.4414 | 1.8135 | H8 | 2.0671 | 1.1001 | 2.8802 | 2.0867 | 2.6157 | 1.8135 | 3.4414 | 3.7425 | H9 | 2.0671 | 2.8802 | 1.1001 | 2.6157 | 2.0867 | 3.4414 | 1.8135 | 3.7425 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 105.700 | O1 | C2 | H6 | 111.054 | |
O1 | C2 | H8 | 110.094 | O1 | C3 | O5 | 105.700 | |
O1 | C3 | H7 | 111.054 | O1 | C3 | H9 | 110.094 | |
C2 | O1 | C3 | 104.722 | C2 | O4 | O5 | 100.180 | |
C3 | O5 | O4 | 100.180 | O4 | C2 | H6 | 106.786 | |
O4 | C2 | H8 | 111.538 | O5 | C3 | H7 | 106.786 | |
O5 | C3 | H9 | 111.538 | H6 | C2 | H8 | 111.483 | |
H7 | C3 | H9 | 111.483 |