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 | -271.123620 |
Energy at 298.15K | |
HF Energy | -270.087554 |
Nuclear repulsion energy | 239.261383 |
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 | 3170 | 3170 | 30.18 | |||
2 | A1 | 3092 | 3092 | 1.66 | |||
3 | A1 | 3075 | 3075 | 27.43 | |||
4 | A1 | 1882 | 1882 | 104.75 | |||
5 | A1 | 1538 | 1538 | 11.50 | |||
6 | A1 | 1513 | 1513 | 16.42 | |||
7 | A1 | 1462 | 1462 | 13.37 | |||
8 | A1 | 1394 | 1394 | 2.81 | |||
9 | A1 | 1147 | 1147 | 1.89 | |||
10 | A1 | 1050 | 1050 | 2.90 | |||
11 | A1 | 811 | 811 | 1.26 | |||
12 | A1 | 417 | 417 | 0.50 | |||
13 | A1 | 200 | 200 | 0.55 | |||
14 | A2 | 3176 | 3176 | 0.00 | |||
15 | A2 | 3100 | 3100 | 0.00 | |||
16 | A2 | 1533 | 1533 | 0.00 | |||
17 | A2 | 1293 | 1293 | 0.00 | |||
18 | A2 | 1029 | 1029 | 0.00 | |||
19 | A2 | 728 | 728 | 0.00 | |||
20 | A2 | 224 | 224 | 0.00 | |||
21 | A2 | 27i | 27i | 0.00 | |||
22 | B1 | 3177 | 3177 | 45.79 | |||
23 | B1 | 3110 | 3110 | 19.92 | |||
24 | B1 | 1533 | 1533 | 18.07 | |||
25 | B1 | 1338 | 1338 | 0.91 | |||
26 | B1 | 1173 | 1173 | 0.22 | |||
27 | B1 | 837 | 837 | 9.20 | |||
28 | B1 | 471 | 471 | 0.02 | |||
29 | B1 | 208 | 208 | 0.21 | |||
30 | B1 | 67 | 67 | 0.23 | |||
31 | B2 | 3169 | 3169 | 15.30 | |||
32 | B2 | 3092 | 3092 | 39.72 | |||
33 | B2 | 3066 | 3066 | 9.99 | |||
34 | B2 | 1538 | 1538 | 15.03 | |||
35 | B2 | 1500 | 1500 | 1.80 | |||
36 | B2 | 1462 | 1462 | 0.00 | |||
37 | B2 | 1438 | 1438 | 48.57 | |||
38 | B2 | 1174 | 1174 | 54.45 | |||
39 | B2 | 1045 | 1045 | 6.28 | |||
40 | B2 | 997 | 997 | 16.11 | |||
41 | B2 | 646 | 646 | 6.43 | |||
42 | B2 | 320 | 320 | 12.73 |
A | B | C |
---|---|---|
0.29969 | 0.06520 | 0.05574 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.272 |
C2 | 0.000 | 0.000 | 0.067 |
C3 | 0.000 | 1.293 | -0.735 |
C4 | 0.000 | -1.293 | -0.735 |
C5 | 0.000 | 2.543 | 0.138 |
C6 | 0.000 | -2.543 | 0.138 |
H7 | 0.872 | 1.277 | -1.400 |
H8 | -0.872 | 1.277 | -1.400 |
H9 | -0.872 | -1.277 | -1.400 |
H10 | 0.872 | -1.277 | -1.400 |
H11 | 0.000 | 3.445 | -0.479 |
H12 | -0.879 | 2.565 | 0.785 |
H13 | 0.879 | 2.565 | 0.785 |
H14 | 0.000 | -3.445 | -0.479 |
H15 | 0.879 | -2.565 | 0.785 |
H16 | -0.879 | -2.565 | 0.785 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2052 | 2.3874 | 2.3874 | 2.7841 | 2.7841 | 3.0878 | 3.0878 | 3.0878 | 3.0878 | 3.8641 | 2.7549 | 2.7549 | 3.8641 | 2.7549 | 2.7549 | C2 | 1.2052 | 1.5216 | 1.5216 | 2.5439 | 2.5439 | 2.1320 | 2.1320 | 2.1320 | 2.1320 | 3.4878 | 2.8050 | 2.8050 | 3.4878 | 2.8050 | 2.8050 | C3 | 2.3874 | 1.5216 | 2.5867 | 1.5244 | 3.9344 | 1.0975 | 1.0975 | 2.7952 | 2.7952 | 2.1667 | 2.1678 | 2.1678 | 4.7452 | 4.2390 | 4.2390 | C4 | 2.3874 | 1.5216 | 2.5867 | 3.9344 | 1.5244 | 2.7952 | 2.7952 | 1.0975 | 1.0975 | 4.7452 | 4.2390 | 4.2390 | 2.1667 | 2.1678 | 2.1678 | C5 | 2.7841 | 2.5439 | 1.5244 | 3.9344 | 5.0858 | 2.1749 | 2.1749 | 4.2100 | 4.2100 | 1.0928 | 1.0916 | 1.0916 | 6.0195 | 5.2232 | 5.2232 | C6 | 2.7841 | 2.5439 | 3.9344 | 1.5244 | 5.0858 | 4.2100 | 4.2100 | 2.1749 | 2.1749 | 6.0195 | 5.2232 | 5.2232 | 1.0928 | 1.0916 | 1.0916 | H7 | 3.0878 | 2.1320 | 1.0975 | 2.7952 | 2.1749 | 4.2100 | 1.7448 | 3.0939 | 2.5549 | 2.5117 | 3.0825 | 2.5364 | 4.8900 | 4.4204 | 4.7548 | H8 | 3.0878 | 2.1320 | 1.0975 | 2.7952 | 2.1749 | 4.2100 | 1.7448 | 2.5549 | 3.0939 | 2.5117 | 2.5364 | 3.0825 | 4.8900 | 4.7548 | 4.4204 | H9 | 3.0878 | 2.1320 | 2.7952 | 1.0975 | 4.2100 | 2.1749 | 3.0939 | 2.5549 | 1.7448 | 4.8900 | 4.4204 | 4.7548 | 2.5117 | 3.0825 | 2.5364 | H10 | 3.0878 | 2.1320 | 2.7952 | 1.0975 | 4.2100 | 2.1749 | 2.5549 | 3.0939 | 1.7448 | 4.8900 | 4.7548 | 4.4204 | 2.5117 | 2.5364 | 3.0825 | H11 | 3.8641 | 3.4878 | 2.1667 | 4.7452 | 1.0928 | 6.0195 | 2.5117 | 2.5117 | 4.8900 | 4.8900 | 1.7730 | 1.7730 | 6.8898 | 6.2039 | 6.2039 | H12 | 2.7549 | 2.8050 | 2.1678 | 4.2390 | 1.0916 | 5.2232 | 3.0825 | 2.5364 | 4.4204 | 4.7548 | 1.7730 | 1.7584 | 6.2039 | 5.4230 | 5.1300 | H13 | 2.7549 | 2.8050 | 2.1678 | 4.2390 | 1.0916 | 5.2232 | 2.5364 | 3.0825 | 4.7548 | 4.4204 | 1.7730 | 1.7584 | 6.2039 | 5.1300 | 5.4230 | H14 | 3.8641 | 3.4878 | 4.7452 | 2.1667 | 6.0195 | 1.0928 | 4.8900 | 4.8900 | 2.5117 | 2.5117 | 6.8898 | 6.2039 | 6.2039 | 1.7730 | 1.7730 | H15 | 2.7549 | 2.8050 | 4.2390 | 2.1678 | 5.2232 | 1.0916 | 4.4204 | 4.7548 | 3.0825 | 2.5364 | 6.2039 | 5.4230 | 5.1300 | 1.7730 | 1.7584 | H16 | 2.7549 | 2.8050 | 4.2390 | 2.1678 | 5.2232 | 1.0916 | 4.7548 | 4.4204 | 2.5364 | 3.0825 | 6.2039 | 5.1300 | 5.4230 | 1.7730 | 1.7584 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.788 | O1 | C2 | C4 | 121.788 | |
C2 | C3 | C5 | 113.268 | C2 | C3 | H7 | 107.890 | |
C2 | C3 | H8 | 107.890 | C2 | C4 | C6 | 113.268 | |
C2 | C4 | H9 | 107.890 | C2 | C4 | H10 | 107.890 | |
C3 | C2 | C4 | 116.424 | C3 | C5 | H11 | 110.687 | |
C3 | C5 | H12 | 110.847 | C3 | C5 | H13 | 110.847 | |
C4 | C6 | H14 | 110.687 | C4 | C6 | H15 | 110.847 | |
C4 | C6 | H16 | 110.847 | C5 | C3 | H7 | 111.056 | |
C5 | C3 | H8 | 111.056 | C6 | C4 | H9 | 111.056 | |
C6 | C4 | H10 | 111.056 | H7 | C3 | H8 | 105.297 | |
H9 | C4 | H10 | 105.297 | H11 | C5 | H12 | 108.522 | |
H11 | C5 | H13 | 108.522 | H12 | C5 | H13 | 107.305 | |
H14 | C6 | H15 | 108.522 | H14 | C6 | H16 | 108.522 | |
H15 | C6 | H16 | 107.305 |