CCCBDB calculation results Page

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

Conformer 1 ()

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Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-113.018425
Energy at 298.15K
HF Energy	-113.018425
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.420514

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3496	3457	0.00
2	A_g	3365	3327	0.00
3	A_g	1632	1614	0.00
4	A_g	1042	1030	0.00
5	A_g	473	467	0.00
6	A_g	147	145	0.00
7	A_u	3524	3485	1.38
8	A_u	1648	1629	34.76
9	A_u	249	246	100.18
10	A_u	104	103	26.79
11	B_g	3524	3484	0.00
12	B_g	1632	1614	0.00
13	B_g	134	133	0.00
14	B_u	3496	3457	32.04
15	B_u	3370	3333	40.92
16	B_u	1608	1590	24.76
17	B_u	1014	1003	380.73
18	B_u	60i	59i	271.65

Unscaled Zero Point Vibrational Energy (zpe) 15199.3 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15029.1 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/TZVP

A	B	C
4.53200	0.19233	0.18864

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.687	0.787	0.000
N2	0.000	1.548	0.000
N3	0.000	-1.548	0.000
H4	0.183	2.127	0.821
H5	0.183	2.127	-0.821
H6	-0.687	-0.787	0.000
H7	-0.183	-2.127	-0.821
H8	-0.183	-2.127	0.821

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0246	2.4337	1.6502	1.6502	2.0892	3.1502	3.1502
N2	1.0246		3.0952	1.0214	1.0214	2.4337	3.7698	3.7698
N3	2.4337	3.0952		3.7698	3.7698	1.0246	1.0214	1.0214
H4	1.6502	1.0214	3.7698		1.6418	3.1502	4.5748	4.2700
H5	1.6502	1.0214	3.7698	1.6418		3.1502	4.2700	4.5748
H6	2.0892	2.4337	1.0246	3.1502	3.1502		1.6502	1.6502
H7	3.1502	3.7698	1.0214	4.5748	4.2700	1.6502		1.6418
H8	3.1502	3.7698	1.0214	4.2700	4.5748	1.6502	1.6418

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	107.517	H1	N2	H5	107.517
H1	H3	N6	58.475	H1	H3	H7	126.507
H1	H3	H8	126.507	N2	H1	H3	121.525
H4	N2	H5	106.970	N6	H3	H7	107.517
N6	H3	H8	107.517	H7	H3	H8	106.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.224
2	N	-0.624
3	N	-0.624
4	H	0.200
5	H	0.200
6	H	0.224
7	H	0.200
8	H	0.200

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	-17.410	3.487	0.000
y	3.487	-9.650	0.000
z	0.000	0.000	-12.632

Traceless
	x	y	z
x	-6.269	3.487	0.000
y	3.487	5.371	0.000
z	0.000	0.000	0.899

Polar
3z²-r²	1.797
x²-y²	-7.760
xy	3.487
xz	0.000
yz	0.000

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

	x	y	z
x	2.962	0.220	0.000
y	0.220	4.175	0.000
z	0.000	0.000	3.181

<r²> (average value of r²) Å²

<r²>	64.906
(<r²>)^1/2	8.056

Conformer 2 ()

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Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-113.018818
Energy at 298.15K	-113.024118
HF Energy	-113.018818
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.840453

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3482	3.80
2	A'	3459	3420	33.18
3	A'	3392	3354	0.85
4	A'	3300	3263	169.39
5	A'	1628	1610	20.16
6	A'	1618	1600	15.26
7	A'	1054	1042	166.27
8	A'	1027	1016	150.30
9	A'	410	406	68.31
10	A'	161	159	9.44
11	A'	94	93	75.16
12	A"	3523	3484	2.69
13	A"	3515	3476	0.33
14	A"	1665	1647	16.75
15	A"	1626	1608	23.23
16	A"	313	310	54.37
17	A"	147	145	32.06
18	A"	9	9	24.35

Unscaled Zero Point Vibrational Energy (zpe) 15231.3 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15060.7 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/TZVP

A	B	C
3.81069	0.18091	0.17900

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.679	0.000
N2	-0.026	1.679	0.000
N3	-0.026	-1.591	0.000
H4	0.330	2.133	0.831
H5	0.330	2.133	-0.831
H6	-1.027	-1.433	0.000
H7	0.282	-2.063	-0.842
H8	0.282	-2.063	0.842

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0186	2.2794	1.6817	1.6817	2.4281	2.8708	2.8708
N2	1.0186		3.2704	1.0114	1.0114	3.2687	3.8476	3.8476
N3	2.2794	3.2704		3.8325	3.8325	1.0137	1.0128	1.0128
H4	1.6817	1.0114	3.8325		1.6611	3.9047	4.5171	4.1961
H5	1.6817	1.0114	3.8325	1.6611		3.9047	4.1961	4.5171
H6	2.4281	3.2687	1.0137	3.9047	3.9047		1.6790	1.6790
H7	2.8708	3.8476	1.0128	4.5171	4.1961	1.6790		1.6838
H8	2.8708	3.8476	1.0128	4.1961	4.5171	1.6790	1.6838

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	111.872	H1	N2	H5	111.872
H1	H3	N6	85.937	H1	H3	H7	115.945
H1	H3	H8	115.945	N2	H1	H3	163.926
H4	N2	H5	110.412	N6	H3	H7	111.899
N6	H3	H8	111.899	H7	H3	H8	112.463

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.225
2	N	-0.613
3	N	-0.624
4	H	0.184
5	H	0.184
6	H	0.221
7	H	0.211
8	H	0.211

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

	x	y	z	Total
	1.180	-2.775	0.000	3.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.438	3.692	0.000
y	3.692	-12.261	0.000
z	0.000	0.000	-12.671

Traceless
	x	y	z
x	-2.972	3.692	0.000
y	3.692	1.794	0.000
z	0.000	0.000	1.178

Polar
3z²-r²	2.357
x²-y²	-3.177
xy	3.692
xz	0.000
yz	0.000

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

	x	y	z
x	3.006	0.127	0.000
y	0.127	3.997	0.000
z	0.000	0.000	3.208

<r²> (average value of r²) Å²

<r²>	68.250
(<r²>)^1/2	8.261

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

using model chemistry: PBEPBE/TZVP

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/TZVP

States and conformations

Conformer 1 ()

Conformer 2 ()

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