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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -229.020540 |
Energy at 298.15K | -229.027614 |
HF Energy | -228.504519 |
Nuclear repulsion energy | 170.217844 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3219 | 3093 | 7.09 | |||
2 | A1 | 3020 | 2903 | 9.99 | |||
3 | A1 | 1665 | 1600 | 0.65 | |||
4 | A1 | 1603 | 1541 | 0.02 | |||
5 | A1 | 1382 | 1329 | 0.10 | |||
6 | A1 | 1163 | 1118 | 1.14 | |||
7 | A1 | 948 | 911 | 7.41 | |||
8 | A1 | 847 | 814 | 7.02 | |||
9 | A1 | 730 | 701 | 5.57 | |||
10 | A2 | 3044 | 2925 | 0.00 | |||
11 | A2 | 1220 | 1172 | 0.00 | |||
12 | A2 | 1094 | 1051 | 0.00 | |||
13 | A2 | 941 | 905 | 0.00 | |||
14 | A2 | 377 | 363 | 0.00 | |||
15 | B1 | 3048 | 2930 | 90.36 | |||
16 | B1 | 1179 | 1133 | 7.89 | |||
17 | B1 | 1045 | 1005 | 14.38 | |||
18 | B1 | 692 | 665 | 38.26 | |||
19 | B1 | 99 | 95 | 10.55 | |||
20 | B2 | 3190 | 3066 | 1.86 | |||
21 | B2 | 3015 | 2898 | 91.64 | |||
22 | B2 | 1591 | 1530 | 4.19 | |||
23 | B2 | 1378 | 1324 | 4.95 | |||
24 | B2 | 1341 | 1289 | 1.90 | |||
25 | B2 | 1060 | 1018 | 67.11 | |||
26 | B2 | 884 | 850 | 0.23 | |||
27 | B2 | 807 | 776 | 2.51 |
A | B | C |
---|---|---|
0.25562 | 0.25126 | 0.13320 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.236 |
C2 | 0.000 | 1.210 | 0.370 |
C3 | 0.000 | 0.670 | -1.066 |
C4 | 0.000 | -0.670 | -1.066 |
C5 | 0.000 | -1.210 | 0.370 |
H6 | 0.897 | 1.812 | 0.582 |
H7 | -0.897 | 1.812 | 0.582 |
H8 | -0.897 | -1.812 | 0.582 |
H9 | 0.897 | -1.812 | 0.582 |
H10 | 0.000 | 1.322 | -1.935 |
H11 | 0.000 | -1.322 | -1.935 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4884 | 2.3973 | 2.3973 | 1.4884 | 2.1246 | 2.1246 | 2.1246 | 2.1246 | 3.4353 | 3.4353 | C2 | 1.4884 | 1.5337 | 2.3661 | 2.4209 | 1.1003 | 1.1003 | 3.1597 | 3.1597 | 2.3074 | 3.4240 | C3 | 2.3973 | 1.5337 | 1.3408 | 2.3661 | 2.1961 | 2.1961 | 3.1116 | 3.1116 | 1.0862 | 2.1735 | C4 | 2.3973 | 2.3661 | 1.3408 | 1.5337 | 3.1116 | 3.1116 | 2.1961 | 2.1961 | 2.1735 | 1.0862 | C5 | 1.4884 | 2.4209 | 2.3661 | 1.5337 | 3.1597 | 3.1597 | 1.1003 | 1.1003 | 3.4240 | 2.3074 | H6 | 2.1246 | 1.1003 | 2.1961 | 3.1116 | 3.1597 | 1.7931 | 4.0432 | 3.6239 | 2.7167 | 4.1183 | H7 | 2.1246 | 1.1003 | 2.1961 | 3.1116 | 3.1597 | 1.7931 | 3.6239 | 4.0432 | 2.7167 | 4.1183 | H8 | 2.1246 | 3.1597 | 3.1116 | 2.1961 | 1.1003 | 4.0432 | 3.6239 | 1.7931 | 4.1183 | 2.7167 | H9 | 2.1246 | 3.1597 | 3.1116 | 2.1961 | 1.1003 | 3.6239 | 4.0432 | 1.7931 | 4.1183 | 2.7167 | H10 | 3.4353 | 2.3074 | 1.0862 | 2.1735 | 3.4240 | 2.7167 | 2.7167 | 4.1183 | 4.1183 | 2.6434 | H11 | 3.4353 | 3.4240 | 2.1735 | 1.0862 | 2.3074 | 4.1183 | 4.1183 | 2.7167 | 2.7167 | 2.6434 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 104.970 | O1 | C2 | H6 | 109.400 | |
O1 | C2 | H7 | 109.400 | O1 | C5 | C4 | 104.970 | |
O1 | C5 | H8 | 109.400 | O1 | C5 | H9 | 109.400 | |
C2 | O1 | C5 | 108.829 | C2 | C3 | C4 | 110.616 | |
C2 | C3 | H10 | 122.541 | C3 | C2 | H6 | 111.915 | |
C3 | C2 | H7 | 111.915 | C3 | C4 | C5 | 110.616 | |
C3 | C4 | H11 | 126.843 | C4 | C3 | H10 | 126.843 | |
C4 | C5 | H8 | 111.915 | C4 | C5 | H9 | 111.915 | |
C5 | C4 | H11 | 122.541 | H6 | C2 | H7 | 109.133 | |
H8 | C5 | H9 | 109.133 |