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 | -1456.637359 |
Energy at 298.15K | -1456.641391 |
HF Energy | -1455.923693 |
Nuclear repulsion energy | 341.819124 |
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 | 3273 | 3058 | 0.53 | |||
2 | A | 3237 | 3024 | 1.74 | |||
3 | A | 3192 | 2983 | 5.72 | |||
4 | A | 1528 | 1428 | 5.81 | |||
5 | A | 1403 | 1311 | 7.74 | |||
6 | A | 1359 | 1270 | 19.20 | |||
7 | A | 1303 | 1217 | 24.03 | |||
8 | A | 1234 | 1153 | 4.92 | |||
9 | A | 1117 | 1044 | 2.58 | |||
10 | A | 991 | 926 | 27.11 | |||
11 | A | 849 | 793 | 18.05 | |||
12 | A | 797 | 745 | 100.69 | |||
13 | A | 713 | 666 | 22.53 | |||
14 | A | 402 | 376 | 6.28 | |||
15 | A | 350 | 328 | 0.94 | |||
16 | A | 269 | 252 | 1.36 | |||
17 | A | 186 | 174 | 3.83 | |||
18 | A | 120 | 112 | 3.39 |
A | B | C |
---|---|---|
0.11848 | 0.04935 | 0.03603 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.657 | -0.841 | 0.384 |
C2 | -0.418 | -0.077 | -0.362 |
Cl3 | 2.280 | -0.306 | -0.088 |
H4 | 0.537 | -0.702 | 1.453 |
H5 | 0.568 | -1.895 | 0.140 |
Cl6 | -1.981 | -0.844 | -0.010 |
Cl7 | -0.432 | 1.635 | 0.081 |
H8 | -0.262 | -0.133 | -1.433 |
C1 | C2 | Cl3 | H4 | H5 | Cl6 | Cl7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5150 | 1.7728 | 1.0851 | 1.0852 | 2.6677 | 2.7217 | 2.1558 | C2 | 1.5150 | 2.7213 | 2.1440 | 2.1285 | 1.7768 | 1.7677 | 1.0843 | Cl3 | 1.7728 | 2.7213 | 2.3597 | 2.3464 | 4.2958 | 3.3395 | 2.8814 | H4 | 1.0851 | 2.1440 | 2.3597 | 1.7745 | 2.9167 | 2.8778 | 3.0486 | H5 | 1.0852 | 2.1285 | 2.3464 | 1.7745 | 2.7620 | 3.6692 | 2.5038 | Cl6 | 2.6677 | 1.7768 | 4.2958 | 2.9167 | 2.7620 | 2.9243 | 2.3419 | Cl7 | 2.7217 | 1.7677 | 3.3395 | 2.8778 | 3.6692 | 2.9243 | 2.3340 | H8 | 2.1558 | 1.0843 | 2.8814 | 3.0486 | 2.5038 | 2.3419 | 2.3340 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 108.009 | C1 | C2 | Cl7 | 111.786 | |
C1 | C2 | H8 | 110.983 | C2 | C1 | Cl3 | 111.487 | |
C2 | C1 | H4 | 109.991 | C2 | C1 | H5 | 108.763 | |
Cl3 | C1 | H4 | 108.929 | Cl3 | C1 | H5 | 107.942 | |
H4 | C1 | H5 | 109.693 | Cl6 | C2 | Cl7 | 111.181 | |
Cl6 | C2 | H8 | 107.396 | Cl7 | C2 | H8 | 107.415 |