Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -1244.696505 |
Energy at 298.15K | -1244.697620 |
Nuclear repulsion energy | 214.192629 |
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 | 267 | 254 | 0.00 | |||
2 | Ag | 134 | 128 | 0.00 | |||
3 | B1u | 286 | 272 | 92.32 | |||
4 | B2u | 232 | 220 | 97.06 | |||
5 | B3g | 239 | 228 | 0.00 | |||
6 | B3u | 93 | 88 | 68.70 |
A | B | C |
---|---|---|
0.14335 | 0.06152 | 0.04304 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 1.599 | 0.000 |
Cl2 | 0.000 | 0.000 | 1.979 |
Cl3 | 0.000 | 0.000 | -1.979 |
Na4 | 0.000 | -1.599 | 0.000 |
Na1 | Cl2 | Cl3 | Na4 | |
---|---|---|---|---|
Na1 | 2.5448 | 2.5448 | 3.1985 | Cl2 | 2.5448 | 3.9589 | 2.5448 | Cl3 | 2.5448 | 3.9589 | 2.5448 | Na4 | 3.1985 | 2.5448 | 2.5448 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | Cl2 | Na4 | 77.871 | Na1 | Cl3 | Na4 | 77.871 | |
Cl2 | Na1 | Cl3 | 102.129 | Cl2 | Na4 | Cl3 | 102.129 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Na | 0.571 | |||
2 | Cl | -0.571 | |||
3 | Cl | -0.571 | |||
4 | Na | 0.571 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.984 | 0.000 | 0.000 |
y | 0.000 | 7.086 | 0.000 |
z | 0.000 | 0.000 | 6.667 |
<r2> | 213.608 |
---|---|
(<r2>)1/2 | 14.615 |