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 | -43.365254 |
Energy at 298.15K | -43.368409 |
HF Energy | -43.009172 |
Nuclear repulsion energy | 57.949595 |
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' | 3134 | 3059 | 7.39 | |||
2 | A' | 3001 | 2929 | 4.31 | |||
3 | A' | 1679 | 1639 | 241.78 | |||
4 | A' | 1503 | 1467 | 23.10 | |||
5 | A' | 1449 | 1415 | 23.61 | |||
6 | A' | 1140 | 1113 | 108.43 | |||
7 | A' | 947 | 924 | 94.33 | |||
8 | A' | 549 | 536 | 144.01 | |||
9 | A' | 385 | 376 | 43.36 | |||
10 | A' | 320 | 312 | 1.57 | |||
11 | A" | 3116 | 3041 | 3.70 | |||
12 | A" | 1488 | 1452 | 15.89 | |||
13 | A" | 1081 | 1055 | 1.51 | |||
14 | A" | 479 | 468 | 2.46 | |||
15 | A" | 157 | 154 | 0.12 |
A | B | C |
---|---|---|
0.31584 | 0.14760 | 0.10255 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.580 | 0.000 |
C2 | 1.516 | 0.793 | 0.000 |
O3 | -0.906 | 1.423 | 0.000 |
Cl4 | -0.439 | -1.301 | 0.000 |
H5 | 1.722 | 1.872 | 0.000 |
H6 | 1.951 | 0.315 | 0.890 |
H7 | 1.951 | 0.315 | -0.890 |
C1 | C2 | O3 | Cl4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5306 | 1.2379 | 1.9320 | 2.1525 | 2.1604 | 2.1604 | C2 | 1.5306 | 2.5028 | 2.8648 | 1.0984 | 1.0998 | 1.0998 | O3 | 1.2379 | 2.5028 | 2.7641 | 2.6665 | 3.1912 | 3.1912 | Cl4 | 1.9320 | 2.8648 | 2.7641 | 3.8390 | 3.0192 | 3.0192 | H5 | 2.1525 | 1.0984 | 2.6665 | 3.8390 | 1.8077 | 1.8077 | H6 | 2.1604 | 1.0998 | 3.1912 | 3.0192 | 1.8077 | 1.7797 | H7 | 2.1604 | 1.0998 | 3.1912 | 3.0192 | 1.8077 | 1.7797 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 108.814 | C1 | C2 | H6 | 109.347 | |
C1 | C2 | H7 | 109.347 | C2 | C1 | O3 | 129.089 | |
C2 | C1 | Cl4 | 111.129 | O3 | C1 | Cl4 | 119.782 | |
H5 | C2 | H6 | 110.645 | H5 | C2 | H7 | 110.645 | |
H6 | C2 | H7 | 108.021 |
Electronic state