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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -576.785996 |
Energy at 298.15K | -576.790828 |
HF Energy | -576.053406 |
Nuclear repulsion energy | 141.648338 |
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' | 3234 | 3090 | 8.91 | |||
2 | A' | 3199 | 3056 | 5.64 | |||
3 | A' | 3134 | 2995 | 16.08 | |||
4 | A' | 3052 | 2916 | 23.22 | |||
5 | A' | 1723 | 1646 | 13.58 | |||
6 | A' | 1511 | 1444 | 8.52 | |||
7 | A' | 1434 | 1370 | 2.05 | |||
8 | A' | 1333 | 1273 | 2.41 | |||
9 | A' | 1287 | 1230 | 18.68 | |||
10 | A' | 1131 | 1080 | 0.36 | |||
11 | A' | 980 | 937 | 27.39 | |||
12 | A' | 822 | 786 | 29.66 | |||
13 | A' | 428 | 409 | 3.58 | |||
14 | A' | 258 | 247 | 0.74 | |||
15 | A" | 3112 | 2974 | 15.88 | |||
16 | A" | 1501 | 1434 | 6.14 | |||
17 | A" | 1081 | 1033 | 1.42 | |||
18 | A" | 976 | 933 | 44.87 | |||
19 | A" | 785 | 750 | 0.51 | |||
20 | A" | 238 | 227 | 0.22 | |||
21 | A" | 202 | 193 | 0.75 |
A | B | C |
---|---|---|
1.39435 | 0.08141 | 0.07803 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.466 | 0.000 |
C2 | 0.921 | -0.496 | 0.000 |
C3 | 2.399 | -0.224 | 0.000 |
Cl4 | -1.714 | 0.118 | 0.000 |
H5 | 0.245 | 1.517 | 0.000 |
H6 | 0.596 | -1.528 | 0.000 |
H7 | 2.608 | 0.845 | 0.000 |
H8 | 2.882 | -0.661 | 0.876 |
H9 | 2.882 | -0.661 | -0.876 |
C1 | C2 | C3 | Cl4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3315 | 2.4964 | 1.7486 | 1.0794 | 2.0814 | 2.6354 | 3.2162 | 3.2162 | C2 | 1.3315 | 1.5029 | 2.7054 | 2.1234 | 1.0829 | 2.1549 | 2.1541 | 2.1541 | C3 | 2.4964 | 1.5029 | 4.1272 | 2.7701 | 2.2259 | 1.0894 | 1.0920 | 1.0920 | Cl4 | 1.7486 | 2.7054 | 4.1272 | 2.4067 | 2.8364 | 4.3824 | 4.7430 | 4.7430 | H5 | 1.0794 | 2.1234 | 2.7701 | 2.4067 | 3.0658 | 2.4569 | 3.5312 | 3.5312 | H6 | 2.0814 | 1.0829 | 2.2259 | 2.8364 | 3.0658 | 3.1119 | 2.5975 | 2.5975 | H7 | 2.6354 | 2.1549 | 1.0894 | 4.3824 | 2.4569 | 3.1119 | 1.7645 | 1.7645 | H8 | 3.2162 | 2.1541 | 1.0920 | 4.7430 | 3.5312 | 2.5975 | 1.7645 | 1.7529 | H9 | 3.2162 | 2.1541 | 1.0920 | 4.7430 | 3.5312 | 2.5975 | 1.7645 | 1.7529 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.352 | C1 | C2 | H6 | 118.742 | |
C2 | C1 | Cl4 | 122.304 | C2 | C1 | H5 | 123.130 | |
C2 | C3 | H7 | 111.461 | C2 | C3 | H8 | 111.239 | |
C2 | C3 | H9 | 111.239 | C3 | C2 | H6 | 117.906 | |
Cl4 | C1 | H5 | 114.567 | H7 | C3 | H8 | 107.970 | |
H7 | C3 | H9 | 107.970 | H8 | C3 | H9 | 106.759 |