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 | -726.680751 |
Energy at 298.15K | -726.687090 |
HF Energy | -725.762274 |
Nuclear repulsion energy | 291.521827 |
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 | 3216 | 3063 | 17.82 | |||
2 | A | 3204 | 3052 | 10.61 | |||
3 | A | 3187 | 3035 | 5.89 | |||
4 | A | 3118 | 2970 | 11.84 | |||
5 | A | 3101 | 2954 | 10.98 | |||
6 | A | 1895 | 1805 | 455.49 | |||
7 | A | 1519 | 1447 | 4.23 | |||
8 | A | 1500 | 1429 | 3.20 | |||
9 | A | 1482 | 1412 | 6.88 | |||
10 | A | 1430 | 1362 | 21.14 | |||
11 | A | 1392 | 1326 | 5.41 | |||
12 | A | 1312 | 1249 | 0.96 | |||
13 | A | 1212 | 1155 | 509.84 | |||
14 | A | 1181 | 1125 | 3.97 | |||
15 | A | 1149 | 1095 | 27.21 | |||
16 | A | 1074 | 1023 | 81.08 | |||
17 | A | 938 | 894 | 86.34 | |||
18 | A | 830 | 791 | 0.57 | |||
19 | A | 675 | 643 | 15.72 | |||
20 | A | 652 | 621 | 81.81 | |||
21 | A | 531 | 505 | 2.09 | |||
22 | A | 455 | 433 | 12.02 | |||
23 | A | 334 | 318 | 5.02 | |||
24 | A | 274 | 261 | 0.56 | |||
25 | A | 201 | 192 | 0.09 | |||
26 | A | 106 | 101 | 0.85 | |||
27 | A | 94 | 90 | 0.56 |
A | B | C |
---|---|---|
0.16802 | 0.06118 | 0.04563 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.557 | 0.697 | -0.000 |
H2 | -1.149 | -1.096 | 0.895 |
H3 | -1.150 | -1.096 | -0.895 |
C4 | -1.379 | -0.497 | -0.000 |
H5 | -3.019 | 0.593 | 0.895 |
H6 | -3.494 | -0.883 | 0.000 |
H7 | -3.020 | 0.593 | -0.894 |
C8 | -2.815 | -0.015 | 0.000 |
O9 | 1.486 | 1.606 | 0.000 |
Cl10 | 1.465 | -1.019 | 0.000 |
C11 | 0.777 | 0.645 | 0.000 |
O1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | O9 | Cl10 | C11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.0895 | 2.0895 | 1.4490 | 2.6215 | 3.3342 | 2.6214 | 2.3673 | 2.2366 | 2.6522 | 1.3353 | H2 | 2.0895 | 1.7900 | 1.1011 | 2.5201 | 2.5183 | 3.0907 | 2.1783 | 3.8788 | 2.7641 | 2.7461 | H3 | 2.0895 | 1.7900 | 1.1011 | 3.0908 | 2.5182 | 2.5201 | 2.1783 | 3.8792 | 2.7646 | 2.7465 | C4 | 1.4490 | 1.1011 | 1.1011 | 2.1636 | 2.1500 | 2.1636 | 1.5155 | 3.5536 | 2.8910 | 2.4392 | H5 | 2.6215 | 2.5201 | 3.0908 | 2.1636 | 1.7901 | 1.7887 | 1.1007 | 4.7036 | 4.8484 | 3.9004 | H6 | 3.3342 | 2.5183 | 2.5182 | 2.1500 | 1.7901 | 1.7901 | 1.1018 | 5.5671 | 4.9604 | 4.5355 | H7 | 2.6214 | 3.0907 | 2.5201 | 2.1636 | 1.7887 | 1.7901 | 1.1007 | 4.7039 | 4.8487 | 3.9006 | C8 | 2.3673 | 2.1783 | 2.1783 | 1.5155 | 1.1007 | 1.1018 | 1.1007 | 4.5966 | 4.3964 | 3.6522 | O9 | 2.2366 | 3.8788 | 3.8792 | 3.5536 | 4.7036 | 5.5671 | 4.7039 | 4.5966 | 2.6247 | 1.1943 | Cl10 | 2.6522 | 2.7641 | 2.7646 | 2.8910 | 4.8484 | 4.9604 | 4.8487 | 4.3964 | 2.6247 | 1.8005 | C11 | 1.3353 | 2.7461 | 2.7465 | 2.4392 | 3.9004 | 4.5355 | 3.9006 | 3.6522 | 1.1943 | 1.8005 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | H2 | 109.290 | O1 | C4 | H3 | 109.287 | |
O1 | C4 | C8 | 105.968 | O1 | C11 | O9 | 124.211 | |
O1 | C11 | Cl10 | 114.698 | H2 | C4 | H3 | 108.749 | |
H2 | C4 | C8 | 111.739 | H3 | C4 | C8 | 111.740 | |
C4 | O1 | C11 | 122.289 | C4 | C8 | H5 | 110.588 | |
C4 | C8 | H6 | 109.450 | C4 | C8 | H7 | 110.588 | |
H5 | C8 | H6 | 108.739 | H5 | C8 | H7 | 108.693 | |
H6 | C8 | H7 | 108.737 | O9 | C11 | Cl10 | 121.091 |