Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -1096.678327 |
Energy at 298.15K | -1096.682505 |
HF Energy | -1095.885395 |
Nuclear repulsion energy | 299.192450 |
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' | 3267 | 3043 | 2.83 | |||
2 | A' | 3160 | 2944 | 2.57 | |||
3 | A' | 1535 | 1430 | 4.00 | |||
4 | A' | 1481 | 1380 | 15.36 | |||
5 | A' | 1226 | 1142 | 89.23 | |||
6 | A' | 1184 | 1103 | 67.81 | |||
7 | A' | 978 | 911 | 77.30 | |||
8 | A' | 617 | 575 | 20.02 | |||
9 | A' | 445 | 415 | 4.51 | |||
10 | A' | 392 | 365 | 0.95 | |||
11 | A' | 273 | 255 | 0.12 | |||
12 | A" | 3258 | 3035 | 4.03 | |||
13 | A" | 1533 | 1428 | 1.75 | |||
14 | A" | 1162 | 1082 | 102.50 | |||
15 | A" | 813 | 757 | 147.20 | |||
16 | A" | 411 | 383 | 0.02 | |||
17 | A" | 310 | 288 | 1.01 | |||
18 | A" | 287 | 267 | 0.36 |
A | B | C |
---|---|---|
0.12835 | 0.08494 | 0.07261 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.018 | 0.328 | 0.000 |
C2 | -1.159 | 1.274 | 0.000 |
F3 | 1.172 | 1.044 | 0.000 |
Cl4 | 0.018 | -0.692 | 1.456 |
Cl5 | 0.018 | -0.692 | -1.456 |
H6 | -2.092 | 0.721 | 0.000 |
H7 | -1.102 | 1.897 | 0.888 |
H8 | -1.102 | 1.897 | -0.888 |
C1 | C2 | F3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5099 | 1.3587 | 1.7777 | 1.7777 | 2.1460 | 2.1221 | 2.1221 | C2 | 1.5099 | 2.3427 | 2.7148 | 2.7148 | 1.0845 | 1.0862 | 1.0862 | F3 | 1.3587 | 2.3427 | 2.5432 | 2.5432 | 3.2803 | 2.5863 | 2.5863 | Cl4 | 1.7777 | 2.7148 | 2.5432 | 2.9118 | 2.9270 | 2.8770 | 3.6675 | Cl5 | 1.7777 | 2.7148 | 2.5432 | 2.9118 | 2.9270 | 3.6675 | 2.8770 | H6 | 2.1460 | 1.0845 | 3.2803 | 2.9270 | 2.9270 | 1.7749 | 1.7749 | H7 | 2.1221 | 1.0862 | 2.5863 | 2.8770 | 3.6675 | 1.7749 | 1.7766 | H8 | 2.1221 | 1.0862 | 2.5863 | 3.6675 | 2.8770 | 1.7749 | 1.7766 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.550 | C1 | C2 | H7 | 108.556 | |
C1 | C2 | H8 | 108.556 | C2 | C1 | F3 | 109.393 | |
C2 | C1 | Cl4 | 111.069 | C2 | C1 | Cl5 | 111.069 | |
F3 | C1 | Cl4 | 107.611 | F3 | C1 | Cl5 | 107.611 | |
Cl4 | C1 | Cl5 | 109.962 | H6 | C2 | H7 | 109.709 | |
H6 | C2 | H8 | 109.709 | H7 | C2 | H8 | 109.737 |