CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no
1	2	no

Conformer 1 ()

Jump to S1C2

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-112.949775
Energy at 298.15K	-112.955344
HF Energy	-112.949775
Counterpoise corrected energy	-56.470479
CP Energy at 298.15K	-56.475863
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.643124

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3466	3416	0.00
2	A_g	3332	3284	0.00
3	A_g	1693	1669	0.00
4	A_g	1157	1141	0.00
5	A_g	517	509	0.00
6	A_g	167	165	0.00
7	A_u	3491	3441	0.74
8	A_u	1709	1685	26.84
9	A_u	273	269	115.07
10	A_u	109	107	34.97
11	B_g	3490	3440	0.00
12	B_g	1697	1673	0.00
13	B_g	146	144	0.00
14	B_u	3466	3416	21.45
15	B_u	3336	3288	50.11
16	B_u	1660	1636	11.94
17	B_u	1127	1111	305.66
18	B_u	106	104	345.39

Unscaled Zero Point Vibrational Energy (zpe) 15470.5 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 15249.3 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 PBEPBE/6-31G*

A	B	C
4.52924	0.19900	0.19518

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.673	0.741	0.000
N2	0.000	1.521	0.000
N3	0.000	-1.521	0.000
H4	0.238	2.096	0.817
H5	0.238	2.096	-0.817
H6	-0.673	-0.741	0.000
H7	-0.238	-2.096	-0.817
H8	-0.238	-2.096	0.817

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0300	2.3599	1.6407	1.6407	2.0030	3.0901	3.0901
N2	1.0300		3.0411	1.0272	1.0272	2.3599	3.7153	3.7153
N3	2.3599	3.0411		3.7153	3.7153	1.0300	1.0272	1.0272
H4	1.6407	1.0272	3.7153		1.6335	3.0901	4.5244	4.2192
H5	1.6407	1.0272	3.7153	1.6335		3.0901	4.2192	4.5244
H6	2.0030	2.3599	1.0300	3.0901	3.0901		1.6407	1.6407
H7	3.0901	3.7153	1.0272	4.5244	4.2192	1.6407		1.6335
H8	3.0901	3.7153	1.0272	4.2192	4.5244	1.6407	1.6335

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	105.792	H1	N2	H5	105.792
H1	H3	N6	57.416	H1	H3	H7	127.102
H1	H3	H8	127.102	N2	H1	H3	122.584
H4	N2	H5	105.329	N6	H3	H7	105.792
N6	H3	H8	105.792	H7	H3	H8	105.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.325
2	N	-0.916
3	N	-0.916
4	H	0.295
5	H	0.295
6	H	0.325
7	H	0.295
8	H	0.295

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.328	4.420	0.000
y	4.420	-9.323	0.000
z	0.000	0.000	-12.423

Traceless
	x	y	z
x	-5.455	4.420	0.000
y	4.420	5.053	0.000
z	0.000	0.000	0.402

Polar
3z²-r²	0.804
x²-y²	-7.005
xy	4.420
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	1.888	0.063	0.000
y	0.063	3.760	0.000
z	0.000	0.000	2.832

<r²> (average value of r²) Å²

<r²>	62.771
(<r²>)^1/2	7.923

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-112.949775
Energy at 298.15K	-112.955345
HF Energy	-112.949775
Counterpoise corrected energy	-56.470479
CP Energy at 298.15K	-56.475863
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.643855

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3416	21.38
2	A'	3466	3416	0.14
3	A'	3336	3288	50.09
4	A'	3332	3284	0.00
5	A'	1693	1669	0.00
6	A'	1660	1636	11.94
7	A'	1157	1140	0.00
8	A'	1127	1111	305.72
9	A'	517	509	0.00
10	A'	168	165	0.00
11	A'	106	105	345.38
12	A"	3491	3441	0.74
13	A"	3490	3440	0.00
14	A"	1709	1685	26.84
15	A"	1697	1673	0.00
16	A"	273	269	115.08
17	A"	146	144	0.00
18	A"	109	108	34.94

Unscaled Zero Point Vibrational Energy (zpe) 15470.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 15249.7 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 PBEPBE/6-31G*

A	B	C
4.52936	0.19901	0.19520

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.676	0.000
N2	-0.028	1.678	0.000
N3	-0.028	-1.586	0.000
H4	0.359	2.120	0.827
H5	0.359	2.120	-0.827
H6	-1.032	-1.428	0.000
H7	0.270	-2.068	-0.843
H8	0.270	-2.068	0.843

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0215	2.2698	1.6750	1.6750	2.4218	2.8718	2.8718
N2	1.0215		3.2636	1.0142	1.0142	3.2638	3.8511	3.8511
N3	2.2698	3.2636		3.8162	3.8162	1.0163	1.0157	1.0157
H4	1.6750	1.0142	3.8162		1.6538	3.8990	4.5092	4.1887
H5	1.6750	1.0142	3.8162	1.6538		3.8990	4.1887	4.5092
H6	2.4218	3.2638	1.0163	3.8990	3.8990		1.6778	1.6778
H7	2.8718	3.8511	1.0157	4.5092	4.1887	1.6778		1.6857
H8	2.8718	3.8511	1.0157	4.1887	4.5092	1.6778	1.6857

picture of Ammonia Dimer state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	110.735	H1	N2	H5	110.735
H1	H3	N6	86.026	H1	H3	H7	116.589
H1	H3	H8	116.589	N2	H1	H3	163.923
H4	N2	H5	109.240	N6	H3	H7	111.318
N6	H3	H8	111.318	H7	H3	H8	112.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.325
2	N	-0.916
3	N	-0.916
4	H	0.295
5	H	0.295
6	H	0.325
7	H	0.295
8	H	0.295

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	-0.001	0.000	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.328	4.419	0.000
y	4.419	-9.322	0.000
z	0.000	0.000	-12.423

Traceless
	x	y	z
x	-5.455	4.419	0.000
y	4.419	5.054	0.000
z	0.000	0.000	0.401

Polar
3z²-r²	0.803
x²-y²	-7.006
xy	4.419
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	1.888	0.063	0.000
y	0.063	3.760	0.000
z	0.000	0.000	2.832

<r²> (average value of r²) Å²

<r²>	62.766
(<r²>)^1/2	7.923

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

using model chemistry: PBEPBE/6-31G*

States and conformations

Conformer 1 ()

Conformer 2 ()

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH3NH3 (Ammonia Dimer)

using model chemistry: PBEPBE/6-31G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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