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 | -230.573372 |
Energy at 298.15K | -230.580388 |
HF Energy | -229.801512 |
Nuclear repulsion energy | 173.516617 |
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 | 3297 | 3117 | 8.68 | |||
2 | A1 | 3079 | 2911 | 5.52 | |||
3 | A1 | 1714 | 1621 | 0.07 | |||
4 | A1 | 1581 | 1494 | 0.82 | |||
5 | A1 | 1434 | 1356 | 8.22 | |||
6 | A1 | 1145 | 1082 | 0.77 | |||
7 | A1 | 1016 | 961 | 9.12 | |||
8 | A1 | 923 | 873 | 21.69 | |||
9 | A1 | 757 | 716 | 6.85 | |||
10 | A2 | 3110 | 2940 | 0.00 | |||
11 | A2 | 1241 | 1173 | 0.00 | |||
12 | A2 | 1086 | 1027 | 0.00 | |||
13 | A2 | 933 | 882 | 0.00 | |||
14 | A2 | 376 | 355 | 0.00 | |||
15 | B1 | 3111 | 2941 | 79.85 | |||
16 | B1 | 1194 | 1128 | 2.22 | |||
17 | B1 | 1058 | 1000 | 24.41 | |||
18 | B1 | 679 | 642 | 42.45 | |||
19 | B1 | 26 | 25 | 12.10 | |||
20 | B2 | 3273 | 3095 | 3.56 | |||
21 | B2 | 3075 | 2907 | 133.34 | |||
22 | B2 | 1572 | 1486 | 3.46 | |||
23 | B2 | 1414 | 1337 | 1.95 | |||
24 | B2 | 1363 | 1289 | 0.01 | |||
25 | B2 | 1151 | 1089 | 103.07 | |||
26 | B2 | 950 | 898 | 0.30 | |||
27 | B2 | 815 | 770 | 2.07 |
A | B | C |
---|---|---|
0.26495 | 0.26263 | 0.13879 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.191 |
C2 | 0.000 | 1.181 | 0.370 |
C3 | 0.000 | 0.669 | -1.046 |
C4 | 0.000 | -0.669 | -1.046 |
C5 | 0.000 | -1.181 | 0.370 |
H6 | 0.887 | 1.780 | 0.601 |
H7 | -0.887 | 1.780 | 0.601 |
H8 | -0.887 | -1.780 | 0.601 |
H9 | 0.887 | -1.780 | 0.601 |
H10 | 0.000 | 1.315 | -1.912 |
H11 | 0.000 | -1.315 | -1.912 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.4382 | 2.3345 | 2.3345 | 1.4382 | 2.0744 | 2.0744 | 2.0744 | 2.0744 | 3.3702 | 3.3702 | C2 | 1.4382 | 1.5056 | 2.3292 | 2.3617 | 1.0951 | 1.0951 | 3.0993 | 3.0993 | 2.2859 | 3.3821 | C3 | 2.3345 | 1.5056 | 1.3373 | 2.3292 | 2.1754 | 2.1754 | 3.0810 | 3.0810 | 1.0810 | 2.1649 | C4 | 2.3345 | 2.3292 | 1.3373 | 1.5056 | 3.0810 | 3.0810 | 2.1754 | 2.1754 | 2.1649 | 1.0810 | C5 | 1.4382 | 2.3617 | 2.3292 | 1.5056 | 3.0993 | 3.0993 | 1.0951 | 1.0951 | 3.3821 | 2.2859 | H6 | 2.0744 | 1.0951 | 2.1754 | 3.0810 | 3.0993 | 1.7747 | 3.9773 | 3.5594 | 2.7048 | 4.0842 | H7 | 2.0744 | 1.0951 | 2.1754 | 3.0810 | 3.0993 | 1.7747 | 3.5594 | 3.9773 | 2.7048 | 4.0842 | H8 | 2.0744 | 3.0993 | 3.0810 | 2.1754 | 1.0951 | 3.9773 | 3.5594 | 1.7747 | 4.0842 | 2.7048 | H9 | 2.0744 | 3.0993 | 3.0810 | 2.1754 | 1.0951 | 3.5594 | 3.9773 | 1.7747 | 4.0842 | 2.7048 | H10 | 3.3702 | 2.2859 | 1.0810 | 2.1649 | 3.3821 | 2.7048 | 2.7048 | 4.0842 | 4.0842 | 2.6308 | H11 | 3.3702 | 3.3821 | 2.1649 | 1.0810 | 2.2859 | 4.0842 | 4.0842 | 2.7048 | 2.7048 | 2.6308 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 104.917 | O1 | C2 | H6 | 109.195 | |
O1 | C2 | H7 | 109.195 | O1 | C5 | C4 | 104.917 | |
O1 | C5 | H8 | 109.195 | O1 | C5 | H9 | 109.195 | |
C2 | O1 | C5 | 110.387 | C2 | C3 | C4 | 109.889 | |
C2 | C3 | H10 | 123.364 | C3 | C2 | H6 | 112.589 | |
C3 | C2 | H7 | 112.589 | C3 | C4 | C5 | 109.889 | |
C3 | C4 | H11 | 126.747 | C4 | C3 | H10 | 126.747 | |
C4 | C5 | H8 | 112.589 | C4 | C5 | H9 | 112.589 | |
C5 | C4 | H11 | 123.364 | H6 | C2 | H7 | 108.250 | |
H8 | C5 | H9 | 108.250 |