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 | -637.869059 |
Energy at 298.15K | |
HF Energy | -637.085383 |
Nuclear repulsion energy | 157.754294 |
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' | 3138 | 2980 | 14.73 | |||
2 | A' | 3111 | 2954 | 14.52 | |||
3 | A' | 1538 | 1460 | 1.84 | |||
4 | A' | 1510 | 1434 | 4.83 | |||
5 | A' | 1433 | 1361 | 4.69 | |||
6 | A' | 1291 | 1226 | 7.45 | |||
7 | A' | 1109 | 1053 | 40.35 | |||
8 | A' | 1083 | 1028 | 76.91 | |||
9 | A' | 813 | 772 | 35.53 | |||
10 | A' | 392 | 372 | 2.57 | |||
11 | A' | 242 | 230 | 10.58 | |||
12 | A" | 3212 | 3049 | 6.88 | |||
13 | A" | 3175 | 3014 | 10.80 | |||
14 | A" | 1320 | 1253 | 0.02 | |||
15 | A" | 1236 | 1174 | 1.34 | |||
16 | A" | 1075 | 1021 | 2.02 | |||
17 | A" | 803 | 763 | 0.48 | |||
18 | A" | 136 | 129 | 9.21 |
A | B | C |
---|---|---|
1.00708 | 0.08059 | 0.07678 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.621 | 0.000 |
C2 | 0.976 | -0.531 | 0.000 |
Cl3 | -1.655 | -0.035 | 0.000 |
F4 | 2.261 | -0.014 | 0.000 |
H5 | 0.120 | 1.234 | 0.887 |
H6 | 0.120 | 1.234 | -0.887 |
H7 | 0.847 | -1.146 | 0.888 |
H8 | 0.847 | -1.146 | -0.888 |
C1 | C2 | Cl3 | F4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5103 | 1.7805 | 2.3482 | 1.0851 | 1.0851 | 2.1514 | 2.1514 | C2 | 1.5103 | 2.6777 | 1.3849 | 2.1531 | 2.1531 | 1.0879 | 1.0879 | Cl3 | 1.7805 | 2.6777 | 3.9159 | 2.3557 | 2.3557 | 2.8782 | 2.8782 | F4 | 2.3482 | 1.3849 | 3.9159 | 2.6317 | 2.6317 | 2.0171 | 2.0171 | H5 | 1.0851 | 2.1531 | 2.3557 | 2.6317 | 1.7749 | 2.4880 | 3.0568 | H6 | 1.0851 | 2.1531 | 2.3557 | 2.6317 | 1.7749 | 3.0568 | 2.4880 | H7 | 2.1514 | 1.0879 | 2.8782 | 2.0171 | 2.4880 | 3.0568 | 1.7769 | H8 | 2.1514 | 1.0879 | 2.8782 | 2.0171 | 3.0568 | 2.4880 | 1.7769 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.325 | C1 | C2 | H7 | 110.750 | |
C1 | C2 | H8 | 110.750 | C2 | C1 | Cl3 | 108.640 | |
C2 | C1 | H5 | 111.054 | C2 | C1 | H6 | 111.054 | |
Cl3 | C1 | H5 | 108.123 | Cl3 | C1 | H6 | 108.123 | |
F4 | C2 | H7 | 108.726 | F4 | C2 | H8 | 108.726 | |
H5 | C1 | H6 | 109.747 | H7 | C2 | H8 | 109.509 |