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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -3154.737639 |
Energy at 298.15K | -3154.742191 |
HF Energy | -3154.451877 |
Nuclear repulsion energy | 310.732005 |
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 | 3277 | 3053 | 4.60 | |||
2 | A | 1373 | 1279 | 24.35 | |||
3 | A | 1270 | 1183 | 87.27 | |||
4 | A | 1154 | 1075 | 129.24 | |||
5 | A | 722 | 672 | 185.75 | |||
6 | A | 630 | 586 | 35.17 | |||
7 | A | 372 | 347 | 3.07 | |||
8 | A | 300 | 279 | 0.30 | |||
9 | A | 212 | 197 | 0.70 |
A | B | C |
---|---|---|
0.20045 | 0.06235 | 0.04909 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.550 | 0.504 | 0.433 |
Br2 | -1.241 | -0.203 | -0.030 |
Cl3 | 1.917 | -0.696 | -0.068 |
F4 | 0.771 | 1.701 | -0.212 |
H5 | 0.622 | 0.608 | 1.505 |
C1 | Br2 | Cl3 | F4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9809 | 1.8862 | 1.3764 | 1.0798 | Br2 | 1.9809 | 3.1963 | 2.7761 | 2.5473 | Cl3 | 1.8862 | 3.1963 | 2.6599 | 2.4184 | F4 | 1.3764 | 2.7761 | 2.6599 | 2.0400 | H5 | 1.0798 | 2.5473 | 2.4184 | 2.0400 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 111.463 | Br2 | C1 | F4 | 110.258 | |
Br2 | C1 | H5 | 109.080 | Cl3 | C1 | F4 | 108.215 | |
Cl3 | C1 | H5 | 106.027 | F4 | C1 | H5 | 111.741 |