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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -726.136815 |
Energy at 298.15K | -726.142828 |
HF Energy | -725.554654 |
Nuclear repulsion energy | 282.144246 |
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 | 3198 | 3060 | 24.93 | |||
2 | A | 3177 | 3040 | 0.20 | |||
3 | A | 3166 | 3029 | 14.21 | |||
4 | A | 3117 | 2983 | 5.32 | |||
5 | A | 3079 | 2946 | 10.41 | |||
6 | A | 1775 | 1699 | 415.00 | |||
7 | A | 1581 | 1513 | 4.89 | |||
8 | A | 1571 | 1503 | 7.74 | |||
9 | A | 1558 | 1491 | 7.49 | |||
10 | A | 1495 | 1430 | 12.50 | |||
11 | A | 1436 | 1374 | 25.29 | |||
12 | A | 1331 | 1274 | 0.01 | |||
13 | A | 1202 | 1150 | 5.87 | |||
14 | A | 1166 | 1116 | 26.14 | |||
15 | A | 1113 | 1065 | 491.77 | |||
16 | A | 1036 | 992 | 33.06 | |||
17 | A | 872 | 834 | 183.57 | |||
18 | A | 861 | 824 | 0.78 | |||
19 | A | 603 | 577 | 22.33 | |||
20 | A | 578 | 553 | 113.36 | |||
21 | A | 500 | 478 | 4.65 | |||
22 | A | 374 | 358 | 41.48 | |||
23 | A | 311 | 298 | 9.10 | |||
24 | A | 257 | 246 | 0.94 | |||
25 | A | 182 | 174 | 0.77 | |||
26 | A | 101 | 97 | 2.96 | |||
27 | A | 77 | 74 | 1.20 |
A | B | C |
---|---|---|
0.15327 | 0.05772 | 0.04261 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.593 | 0.710 | 0.000 |
H2 | 1.187 | -1.118 | -0.894 |
H3 | 1.188 | -1.117 | 0.896 |
C4 | 1.439 | -0.540 | 0.000 |
H5 | 3.076 | 0.565 | -0.892 |
H6 | 3.561 | -0.902 | -0.000 |
H7 | 3.077 | 0.566 | 0.891 |
C8 | 2.879 | -0.040 | -0.000 |
O9 | -1.489 | 1.694 | -0.000 |
Cl10 | -1.544 | -1.060 | -0.000 |
C11 | -0.763 | 0.713 | 0.000 |
O1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | O9 | Cl10 | C11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.1204 | 2.1203 | 1.5100 | 2.6430 | 3.3776 | 2.6429 | 2.4059 | 2.3023 | 2.7743 | 1.3559 | H2 | 2.1204 | 1.7902 | 1.0945 | 2.5303 | 2.5457 | 3.0974 | 2.1959 | 3.9839 | 2.8745 | 2.8213 | H3 | 2.1203 | 1.7902 | 1.0945 | 3.0974 | 2.5457 | 2.5304 | 2.1959 | 3.9841 | 2.8757 | 2.8217 | C4 | 1.5100 | 1.0945 | 1.0945 | 2.1677 | 2.1522 | 2.1677 | 1.5238 | 3.6833 | 3.0281 | 2.5344 | H5 | 2.6430 | 2.5303 | 3.0974 | 2.1677 | 1.7840 | 1.7827 | 1.0958 | 4.7863 | 4.9782 | 3.9446 | H6 | 3.3776 | 2.5457 | 2.5457 | 2.1522 | 1.7840 | 1.7840 | 1.0990 | 5.6778 | 5.1073 | 4.6160 | H7 | 2.6429 | 3.0974 | 2.5304 | 2.1677 | 1.7827 | 1.7840 | 1.0958 | 4.7865 | 4.9789 | 3.9448 | C8 | 2.4059 | 2.1959 | 2.1959 | 1.5238 | 1.0958 | 1.0990 | 1.0958 | 4.6991 | 4.5386 | 3.7190 | O9 | 2.3023 | 3.9839 | 3.9841 | 3.6833 | 4.7863 | 5.6778 | 4.7865 | 4.6991 | 2.7547 | 1.2200 | Cl10 | 2.7743 | 2.8745 | 2.8757 | 3.0281 | 4.9782 | 5.1073 | 4.9789 | 4.5386 | 2.7547 | 1.9374 | C11 | 1.3559 | 2.8213 | 2.8217 | 2.5344 | 3.9446 | 4.6160 | 3.9448 | 3.7190 | 1.2200 | 1.9374 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | H2 | 107.939 | O1 | C4 | H3 | 107.932 | |
O1 | C4 | C8 | 104.939 | O1 | C11 | O9 | 126.628 | |
O1 | C11 | Cl10 | 113.615 | H2 | C4 | H3 | 109.728 | |
H2 | C4 | C8 | 112.978 | H3 | C4 | C8 | 112.978 | |
C4 | O1 | C11 | 124.252 | C4 | C8 | H5 | 110.619 | |
C4 | C8 | H6 | 109.213 | C4 | C8 | H7 | 110.621 | |
H5 | C8 | H6 | 108.743 | H5 | C8 | H7 | 108.858 | |
H6 | C8 | H7 | 108.743 | O9 | C11 | Cl10 | 119.756 |