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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -1914.388734 |
Energy at 298.15K | -1914.388849 |
HF Energy | -1913.602561 |
Nuclear repulsion energy | 492.712166 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1634 | 1530 | 0.00 | |||
2 | Ag | 467 | 438 | 0.00 | |||
3 | Ag | 249 | 233 | 0.00 | |||
4 | Au | 100 | 94 | 0.00 | |||
5 | B1u | 812 | 760 | 61.45 | |||
6 | B1u | 331 | 310 | 0.02 | |||
7 | B2g | 530 | 497 | 0.00 | |||
8 | B2u | 959 | 898 | 185.38 | |||
9 | B2u | 186 | 174 | 0.83 | |||
10 | B3g | 1048 | 981 | 0.00 | |||
11 | B3g | 357 | 334 | 0.00 | |||
12 | B3u | 301 | 282 | 0.33 |
A | B | C |
---|---|---|
0.05726 | 0.04616 | 0.02556 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.676 |
C2 | 0.000 | 0.000 | -0.676 |
Cl3 | 0.000 | 1.451 | 1.591 |
Cl4 | 0.000 | -1.451 | 1.591 |
Cl5 | 0.000 | -1.451 | -1.591 |
Cl6 | 0.000 | 1.451 | -1.591 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3523 | 1.7153 | 1.7153 | 2.6918 | 2.6918 | C2 | 1.3523 | 2.6918 | 2.6918 | 1.7153 | 1.7153 | Cl3 | 1.7153 | 2.6918 | 2.9015 | 4.3067 | 3.1826 | Cl4 | 1.7153 | 2.6918 | 2.9015 | 3.1826 | 4.3067 | Cl5 | 2.6918 | 1.7153 | 4.3067 | 3.1826 | 2.9015 | Cl6 | 2.6918 | 1.7153 | 3.1826 | 4.3067 | 2.9015 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 122.245 | C1 | C2 | Cl6 | 122.245 | |
C2 | C1 | Cl3 | 122.245 | C2 | C1 | Cl4 | 122.245 | |
Cl3 | C1 | Cl4 | 115.510 | Cl5 | C2 | Cl6 | 115.510 |
Electronic state