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 | -303.343650 |
Energy at 298.15K | -303.350408 |
HF Energy | -302.523336 |
Nuclear repulsion energy | 195.644160 |
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 | 3221 | 3016 | 0.77 | |||
2 | A | 3127 | 2929 | 0.54 | |||
3 | A | 1592 | 1490 | 0.04 | |||
4 | A | 1460 | 1367 | 16.50 | |||
5 | A | 1252 | 1172 | 3.11 | |||
6 | A | 1175 | 1100 | 0.02 | |||
7 | A | 1075 | 1007 | 30.94 | |||
8 | A | 993 | 930 | 61.43 | |||
9 | A | 841 | 788 | 8.87 | |||
10 | A | 753 | 705 | 0.68 | |||
11 | A | 389 | 364 | 6.53 | |||
12 | B | 3222 | 3017 | 49.84 | |||
13 | B | 3125 | 2927 | 119.67 | |||
14 | B | 1580 | 1479 | 8.60 | |||
15 | B | 1400 | 1311 | 2.08 | |||
16 | B | 1240 | 1162 | 6.87 | |||
17 | B | 1169 | 1095 | 13.87 | |||
18 | B | 1129 | 1058 | 194.30 | |||
19 | B | 981 | 919 | 4.31 | |||
20 | B | 710 | 665 | 2.83 | |||
21 | B | 171 | 160 | 18.33 |
A | B | C |
---|---|---|
0.27284 | 0.26970 | 0.15266 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.193 |
C2 | 0.000 | 1.121 | 0.320 |
C3 | 0.000 | -1.121 | 0.320 |
O4 | -0.394 | -0.625 | -0.948 |
O5 | 0.394 | 0.625 | -0.948 |
H6 | -0.999 | 1.561 | 0.276 |
H7 | 0.999 | -1.561 | 0.276 |
H8 | 0.757 | 1.844 | 0.619 |
H9 | -0.757 | -1.844 | 0.619 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4207 | 1.4207 | 2.2648 | 2.2648 | 2.0673 | 2.0673 | 2.0740 | 2.0740 | C2 | 1.4207 | 2.2410 | 2.1925 | 1.4171 | 1.0923 | 2.8614 | 1.0887 | 3.0741 | C3 | 1.4207 | 2.2410 | 1.4171 | 2.1925 | 2.8614 | 1.0923 | 3.0741 | 1.0887 | O4 | 2.2648 | 2.1925 | 1.4171 | 1.4769 | 2.5767 | 2.0773 | 3.1421 | 2.0185 | O5 | 2.2648 | 1.4171 | 2.1925 | 1.4769 | 2.0773 | 2.5767 | 2.0185 | 3.1421 | H6 | 2.0673 | 1.0923 | 2.8614 | 2.5767 | 2.0773 | 3.7057 | 1.8108 | 3.4303 | H7 | 2.0673 | 2.8614 | 1.0923 | 2.0773 | 2.5767 | 3.7057 | 3.4303 | 1.8108 | H8 | 2.0740 | 1.0887 | 3.0741 | 3.1421 | 2.0185 | 1.8108 | 3.4303 | 3.9861 | H9 | 2.0740 | 3.0741 | 1.0887 | 2.0185 | 3.1421 | 3.4303 | 1.8108 | 3.9861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 74.200 | O1 | C2 | H6 | 110.008 | |
O1 | C2 | H8 | 110.785 | O1 | C3 | O5 | 74.200 | |
O1 | C3 | H7 | 110.008 | O1 | C3 | H9 | 110.785 | |
C2 | O1 | C3 | 104.126 | C2 | O4 | O5 | 39.735 | |
C3 | O5 | O4 | 39.735 | O4 | C2 | H6 | 97.663 | |
O4 | C2 | H8 | 144.368 | O5 | C3 | H7 | 97.663 | |
O5 | C3 | H9 | 144.368 | H6 | C2 | H8 | 112.248 | |
H7 | C3 | H9 | 112.248 |