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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2996.766816 |
Energy at 298.15K | |
HF Energy | -2996.647071 |
Nuclear repulsion energy | 305.518004 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 401 | 384 | 51.96 | |||
2 | A1 | 155 | 148 | 2.43 | |||
3 | B2 | 384 | 368 | 122.52 |
A | B | C |
---|---|---|
0.23560 | 0.08335 | 0.06157 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ge1 | 0.000 | 0.000 | 0.727 |
Cl2 | 0.000 | 1.701 | -0.684 |
Cl3 | 0.000 | -1.701 | -0.684 |
Ge1 | Cl2 | Cl3 | |
---|---|---|---|
Ge1 | 2.2097 | 2.2097 | Cl2 | 2.2097 | 3.4011 | Cl3 | 2.2097 | 3.4011 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Ge1 | Cl3 | 100.631 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Ge | 0.617 | |||
2 | Cl | -0.309 | |||
3 | Cl | -0.309 |
x | y | z | |
---|---|---|---|
x | 4.320 | 0.000 | 0.000 |
y | 0.000 | 9.562 | 0.000 |
z | 0.000 | 0.000 | 6.987 |
<r2> | 158.115 |
---|---|
(<r2>)1/2 | 12.574 |