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 | -303.363330 |
Energy at 298.15K | -303.370062 |
HF Energy | -302.529937 |
Nuclear repulsion energy | 195.195367 |
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 | 3233 | 3041 | 0.07 | |||
2 | A | 3135 | 2949 | 0.28 | |||
3 | A | 1572 | 1479 | 0.00 | |||
4 | A | 1441 | 1356 | 14.72 | |||
5 | A | 1243 | 1170 | 4.35 | |||
6 | A | 1165 | 1095 | 0.15 | |||
7 | A | 1061 | 998 | 34.97 | |||
8 | A | 973 | 915 | 77.35 | |||
9 | A | 823 | 774 | 10.94 | |||
10 | A | 741 | 697 | 0.81 | |||
11 | A | 390 | 366 | 8.09 | |||
12 | B | 3233 | 3041 | 27.91 | |||
13 | B | 3134 | 2948 | 101.32 | |||
14 | B | 1565 | 1472 | 3.08 | |||
15 | B | 1393 | 1311 | 2.71 | |||
16 | B | 1234 | 1160 | 5.89 | |||
17 | B | 1160 | 1091 | 11.77 | |||
18 | B | 1114 | 1048 | 188.93 | |||
19 | B | 965 | 908 | 7.12 | |||
20 | B | 702 | 661 | 2.80 | |||
21 | B | 170 | 160 | 22.73 |
A | B | C |
---|---|---|
0.27212 | 0.26785 | 0.15197 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.194 |
C2 | 0.000 | 1.126 | 0.320 |
C3 | 0.000 | -1.126 | 0.320 |
O4 | -0.395 | -0.626 | -0.949 |
O5 | 0.395 | 0.626 | -0.949 |
H6 | -1.001 | 1.558 | 0.274 |
H7 | 1.001 | -1.558 | 0.274 |
H8 | 0.760 | 1.844 | 0.622 |
H9 | -0.760 | -1.844 | 0.622 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4258 | 1.4258 | 2.2676 | 2.2676 | 2.0681 | 2.0681 | 2.0751 | 2.0751 | C2 | 1.4258 | 2.2530 | 2.1998 | 1.4204 | 1.0913 | 2.8657 | 1.0879 | 3.0811 | C3 | 1.4258 | 2.2530 | 1.4204 | 2.1998 | 2.8657 | 1.0913 | 3.0811 | 1.0879 | O4 | 2.2676 | 2.1998 | 1.4204 | 1.4813 | 2.5757 | 2.0773 | 3.1473 | 2.0209 | O5 | 2.2676 | 1.4204 | 2.1998 | 1.4813 | 2.0773 | 2.5757 | 2.0209 | 3.1473 | H6 | 2.0681 | 1.0913 | 2.8657 | 2.5757 | 2.0773 | 3.7043 | 1.8178 | 3.4286 | H7 | 2.0681 | 2.8657 | 1.0913 | 2.0773 | 2.5757 | 3.7043 | 3.4286 | 1.8178 | H8 | 2.0751 | 1.0879 | 3.0811 | 3.1473 | 2.0209 | 1.8178 | 3.4286 | 3.9892 | H9 | 2.0751 | 3.0811 | 1.0879 | 2.0209 | 3.1473 | 3.4286 | 1.8178 | 3.9892 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 73.990 | O1 | C2 | H6 | 109.783 | |
O1 | C2 | H8 | 110.555 | O1 | C3 | O5 | 73.990 | |
O1 | C3 | H7 | 109.783 | O1 | C3 | H9 | 110.555 | |
C2 | O1 | C3 | 104.383 | C2 | O4 | O5 | 39.678 | |
C3 | O5 | O4 | 39.678 | O4 | C2 | H6 | 97.233 | |
O4 | C2 | H8 | 144.214 | O5 | C3 | H7 | 97.233 | |
O5 | C3 | H9 | 144.214 | H6 | C2 | H8 | 113.053 | |
H7 | C3 | H9 | 113.053 |