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 | -614.774542 |
Energy at 298.15K | |
HF Energy | -613.903937 |
Nuclear repulsion energy | 198.074507 |
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' | 3306 | 3306 | 1.15 | |||
2 | A' | 3297 | 3297 | 3.10 | |||
3 | A' | 3213 | 3213 | 4.30 | |||
4 | A' | 3204 | 3204 | 0.62 | |||
5 | A' | 3199 | 3199 | 1.17 | |||
6 | A' | 1736 | 1736 | 5.37 | |||
7 | A' | 1674 | 1674 | 35.05 | |||
8 | A' | 1476 | 1476 | 0.82 | |||
9 | A' | 1427 | 1427 | 5.99 | |||
10 | A' | 1335 | 1335 | 0.14 | |||
11 | A' | 1273 | 1273 | 41.92 | |||
12 | A' | 1052 | 1052 | 3.09 | |||
13 | A' | 923 | 923 | 8.46 | |||
14 | A' | 660 | 660 | 17.52 | |||
15 | A' | 533 | 533 | 1.16 | |||
16 | A' | 395 | 395 | 1.66 | |||
17 | A' | 251 | 251 | 0.07 | |||
18 | A" | 1024 | 1024 | 16.93 | |||
19 | A" | 965 | 965 | 36.99 | |||
20 | A" | 925 | 925 | 39.36 | |||
21 | A" | 772 | 772 | 1.23 | |||
22 | A" | 683 | 683 | 0.01 | |||
23 | A" | 422 | 422 | 8.92 | |||
24 | A" | 146 | 146 | 0.32 |
A | B | C |
---|---|---|
0.18248 | 0.12468 | 0.07407 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.289 | 1.880 | 0.000 |
C2 | 0.000 | 0.579 | 0.000 |
C3 | 1.370 | 0.061 | 0.000 |
C4 | 1.726 | -1.223 | 0.000 |
Cl5 | -1.291 | -0.585 | 0.000 |
H6 | 0.516 | 2.601 | 0.000 |
H7 | -1.306 | 2.239 | 0.000 |
H8 | 2.130 | 0.833 | 0.000 |
H9 | 2.769 | -1.500 | 0.000 |
H10 | 0.993 | -2.016 | 0.000 |
C1 | C2 | C3 | C4 | Cl5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3332 | 2.4618 | 3.7001 | 2.6603 | 1.0803 | 1.0780 | 2.6358 | 4.5584 | 4.1015 | C2 | 1.3332 | 1.4643 | 2.4950 | 1.7375 | 2.0868 | 2.1124 | 2.1450 | 3.4626 | 2.7781 | C3 | 2.4618 | 1.4643 | 1.3329 | 2.7379 | 2.6792 | 3.4499 | 1.0832 | 2.0967 | 2.1112 | C4 | 3.7001 | 2.4950 | 1.3329 | 3.0835 | 4.0108 | 4.6020 | 2.0957 | 1.0794 | 1.0798 | Cl5 | 2.6603 | 1.7375 | 2.7379 | 3.0835 | 3.6618 | 2.8239 | 3.7028 | 4.1619 | 2.6952 | H6 | 1.0803 | 2.0868 | 2.6792 | 4.0108 | 3.6618 | 1.8567 | 2.3936 | 4.6792 | 4.6413 | H7 | 1.0780 | 2.1124 | 3.4499 | 4.6020 | 2.8239 | 1.8567 | 3.7120 | 5.5305 | 4.8364 | H8 | 2.6358 | 2.1450 | 1.0832 | 2.0957 | 3.7028 | 2.3936 | 3.7120 | 2.4194 | 3.0677 | H9 | 4.5584 | 3.4626 | 2.0967 | 1.0794 | 4.1619 | 4.6792 | 5.5305 | 2.4194 | 1.8497 | H10 | 4.1015 | 2.7781 | 2.1112 | 1.0798 | 2.6952 | 4.6413 | 4.8364 | 3.0677 | 1.8497 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.217 | C1 | C2 | Cl5 | 119.495 | |
C2 | C1 | H6 | 119.312 | C2 | C1 | H7 | 121.997 | |
C2 | C3 | C4 | 126.178 | C2 | C3 | H8 | 113.862 | |
C3 | C2 | Cl5 | 117.289 | C3 | C4 | H9 | 120.357 | |
C3 | C4 | H10 | 121.754 | C4 | C3 | H8 | 119.960 | |
H6 | C1 | H7 | 118.691 | H9 | C4 | H10 | 117.889 |