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All results from a given calculation for NH3NH3 (Ammonia Dimer)

using model chemistry: CCSD(T)/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at CCSD(T)/3-21G
 hartrees
Energy at 0K-112.007658
Energy at 298.15K-112.013703
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy40.989650
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3492 3459        
2 A' 3487 3454        
3 A' 3341 3309        
4 A' 3332 3301        
5 A' 1784 1767        
6 A' 1756 1739        
7 A' 1091 1080        
8 A' 1017 1008        
9 A' 620 614        
10 A' 220 218        
11 A' 144 143        
12 A" 3482 3449        
13 A" 3481 3448        
14 A" 1814 1797        
15 A" 1802 1785        
16 A" 335 332        
17 A" 224 222        
18 A" 155 153        

Unscaled Zero Point Vibrational Energy (zpe) 15787.0 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 15638.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/3-21G
ABC
4.55781 0.20722 0.20238

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.651 -0.696 0.000
N2 -0.000 -1.490 0.000
N3 -0.000 1.491 0.000
H4 -0.147 -2.066 0.837
H5 -0.147 -2.066 -0.837
H6 0.645 0.692 0.000
H7 0.150 2.066 -0.837
H8 0.150 2.066 0.837

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.02652.28191.68251.68251.89922.99522.9952
N21.02652.98151.02611.02612.27623.65653.6565
N32.28192.98153.65723.65721.02661.02621.0262
H41.68251.02613.65721.67342.98944.46794.1427
H51.68251.02613.65721.67342.98944.14274.4679
H61.89922.27621.02662.98942.98941.68261.6826
H72.99523.65651.02624.46794.14271.68261.6731
H82.99523.65651.02624.14274.46791.68261.6731

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 H4 110.100 H1 N2 H5 110.100
H1 H3 N6 55.493 H1 H3 H7 125.369
H1 H3 H8 125.369 N2 H1 H3 124.123
H4 N2 H5 109.255 N6 H3 H7 110.099
N6 H3 H8 110.099 H7 H3 H8 109.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability