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 | -1916.225237 |
Energy at 298.15K | -1916.217372 |
HF Energy | -1914.799003 |
Nuclear repulsion energy | 533.456934 |
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' | 3310 | 3119 | 6.35 | 79.63 | 0.10 | 0.18 |
2 | A' | 1616 | 1523 | 4.78 | 9.97 | 0.75 | 0.86 |
3 | A' | 1476 | 1391 | 20.78 | 2.68 | 0.63 | 0.77 |
4 | A' | 1168 | 1100 | 11.55 | 4.28 | 0.40 | 0.57 |
5 | A' | 925 | 871 | 65.20 | 31.01 | 0.58 | 0.73 |
6 | A' | 828 | 780 | 127.33 | 3.06 | 0.13 | 0.23 |
7 | A' | 600 | 565 | 23.18 | 11.96 | 0.09 | 0.17 |
8 | A' | 418 | 394 | 2.32 | 10.89 | 0.18 | 0.30 |
9 | A' | 336 | 317 | 1.10 | 4.67 | 0.74 | 0.85 |
10 | A' | 265 | 250 | 0.09 | 3.03 | 0.67 | 0.80 |
11 | A' | 168 | 158 | 0.77 | 0.62 | 0.69 | 0.81 |
12 | A" | 3382 | 3187 | 0.00 | 57.60 | 0.75 | 0.86 |
13 | A" | 1370 | 1291 | 12.68 | 6.96 | 0.75 | 0.86 |
14 | A" | 1086 | 1023 | 63.88 | 2.31 | 0.75 | 0.86 |
15 | A" | 823 | 776 | 92.14 | 12.10 | 0.75 | 0.86 |
16 | A" | 362 | 341 | 0.64 | 2.65 | 0.75 | 0.86 |
17 | A" | 269 | 253 | 1.33 | 1.70 | 0.75 | 0.86 |
18 | A" | 121 | 114 | 1.73 | 1.21 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.06220 | 0.03670 | 0.03474 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.274 | 0.282 | 0.000 |
C2 | -1.251 | 0.367 | 0.000 |
Cl3 | -2.046 | -1.211 | 0.000 |
Cl4 | 0.858 | 1.964 | 0.000 |
Cl5 | 0.858 | -0.545 | 1.449 |
Cl6 | 0.858 | -0.545 | -1.449 |
H7 | -1.561 | 0.911 | 0.892 |
H8 | -1.561 | 0.911 | -0.892 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5270 | 2.7583 | 1.7808 | 1.7678 | 1.7678 | 2.1351 | 2.1351 | C2 | 1.5270 | 1.7664 | 2.6459 | 2.7167 | 2.7167 | 1.0901 | 1.0901 | Cl3 | 2.7583 | 1.7664 | 4.3027 | 3.3135 | 3.3135 | 2.3520 | 2.3520 | Cl4 | 1.7808 | 2.6459 | 4.3027 | 2.8971 | 2.8971 | 2.7857 | 2.7857 | Cl5 | 1.7678 | 2.7167 | 3.3135 | 2.8971 | 2.8984 | 2.8782 | 3.6682 | Cl6 | 1.7678 | 2.7167 | 3.3135 | 2.8971 | 2.8984 | 3.6682 | 2.8782 | H7 | 2.1351 | 1.0901 | 2.3520 | 2.7857 | 2.8782 | 3.6682 | 1.7843 | H8 | 2.1351 | 1.0901 | 2.3520 | 2.7857 | 3.6682 | 2.8782 | 1.7843 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 114.163 | C1 | C2 | H7 | 108.467 | |
C1 | C2 | H8 | 108.467 | C2 | C1 | Cl4 | 105.996 | |
C2 | C1 | Cl5 | 111.309 | C2 | C1 | Cl6 | 111.309 | |
Cl3 | C2 | H7 | 107.888 | Cl3 | C2 | H8 | 107.888 | |
Cl4 | C1 | Cl5 | 109.057 | Cl4 | C1 | Cl6 | 109.057 | |
Cl5 | C1 | Cl6 | 109.993 | H7 | C2 | H8 | 109.932 |