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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-112.402871
Energy at 298.15K	-112.408013
HF Energy	-112.402871
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.834796

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3818	3457	0.00
2	A_g	3690	3341	0.00
3	A_g	1806	1635	0.00
4	A_g	1182	1070	0.00
5	A_g	402	364	0.00
6	A_g	119	108	0.00
7	A_u	3819	3458	4.11
8	A_u	1815	1644	34.17
9	A_u	212	192	100.18
10	A_u	88	79	23.10
11	B_g	3819	3458	0.00
12	B_g	1806	1635	0.00
13	B_g	120	108	0.00
14	B_u	3818	3457	26.11
15	B_u	3692	3343	6.38
16	B_u	1789	1620	25.69
17	B_u	1167	1057	384.72
18	B_u	44	39	223.18

Unscaled Zero Point Vibrational Energy (zpe) 16602.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15033.5 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 HF/6-31G(2df,p)

A	B	C
4.73115	0.16903	0.16626

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.669	0.914	0.000
N2	0.000	1.659	0.000
N3	0.000	-1.659	0.000
H4	0.183	2.225	0.805
H5	0.183	2.225	-0.805
H6	-0.669	-0.914	0.000
H7	-0.183	-2.225	-0.805
H8	-0.183	-2.225	0.805

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0015	2.6579	1.6136	1.6136	2.2646	3.3499	3.3499
N2	1.0015		3.3176	1.0007	1.0007	2.6579	3.9703	3.9703
N3	2.6579	3.3176		3.9703	3.9703	1.0015	1.0007	1.0007
H4	1.6136	1.0007	3.9703		1.6096	3.3499	4.7458	4.4645
H5	1.6136	1.0007	3.9703	1.6096		3.3499	4.4645	4.7458
H6	2.2646	2.6579	1.0015	3.3499	3.3499		1.6136	1.6136
H7	3.3499	3.9703	1.0007	4.7458	4.4645	1.6136		1.6096
H8	3.3499	3.9703	1.0007	4.4645	4.7458	1.6136	1.6096

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	107.402	H1	N2	H5	107.402
H1	H3	N6	56.490	H1	H3	H7	126.392
H1	H3	H8	126.392	N2	H1	H3	123.510
H4	N2	H5	107.076	N6	H3	H7	107.402
N6	H3	H8	107.402	H7	H3	H8	107.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.294
2	N	-0.833
3	N	-0.833
4	H	0.269
5	H	0.269
6	H	0.294
7	H	0.269
8	H	0.269

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	-16.157	3.746	0.000
y	3.746	-8.998	0.000
z	0.000	0.000	-12.079

Traceless
	x	y	z
x	-5.619	3.746	0.000
y	3.746	5.120	0.000
z	0.000	0.000	0.498

Polar
3z²-r²	0.996
x²-y²	-7.159
xy	3.746
xz	0.000
yz	0.000

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

	x	y	z
x	2.132	-0.120	0.000
y	-0.120	3.225	0.000
z	0.000	0.000	2.849

<r²> (average value of r²) Å²

<r²>	71.361
(<r²>)^1/2	8.448

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-112.402861
Energy at 298.15K	-112.407870
HF Energy	-112.402861
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.227363

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3460	6.05
2	A'	3799	3440	39.26
3	A'	3695	3346	0.38
4	A'	3678	3330	27.94
5	A'	1805	1634	12.37
6	A'	1794	1625	20.44
7	A'	1194	1081	156.59
8	A'	1167	1057	186.22
9	A'	333	302	44.81
10	A'	115	104	21.03
11	A'	50	45	85.71
12	A"	3822	3461	4.54
13	A"	3810	3450	0.26
14	A"	1824	1651	16.71
15	A"	1800	1630	19.20
16	A"	237	215	61.26
17	A"	105	95	43.02
18	A"	46	41	12.00

Unscaled Zero Point Vibrational Energy (zpe) 16547.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 14983.5 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 HF/6-31G(2df,p)

A	B	C
4.10869	0.15736	0.15574

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.167	0.713	0.000
N2	-0.027	1.689	0.000
N3	-0.027	-1.597	0.000
H4	0.342	2.123	0.809
H5	0.342	2.123	-0.809
H6	-1.008	-1.455	0.000
H7	0.264	-2.071	-0.821
H8	0.264	-2.071	0.821

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9949	2.3182	1.6352	1.6352	2.4660	2.9042	2.9042
N2	0.9949		3.2861	0.9895	0.9895	3.2936	3.8595	3.8595
N3	2.3182	3.2861		3.8251	3.8251	0.9921	0.9914	0.9914
H4	1.6352	0.9895	3.8251		1.6185	3.9090	4.5005	4.1950
H5	1.6352	0.9895	3.8251	1.6185		3.9090	4.1950	4.5005
H6	2.4660	3.2936	0.9921	3.9090	3.9090		1.6351	1.6351
H7	2.9042	3.8595	0.9914	4.5005	4.1950	1.6351		1.6416
H8	2.9042	3.8595	0.9914	4.1950	4.5005	1.6351	1.6416

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	110.984	H1	N2	H5	110.984
H1	H3	N6	86.544	H1	H3	H7	116.865
H1	H3	H8	116.865	N2	H1	H3	164.003
H4	N2	H5	109.740	N6	H3	H7	111.037
N6	H3	H8	111.037	H7	H3	H8	111.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.306
2	N	-0.846
3	N	-0.815
4	H	0.260
5	H	0.260
6	H	0.282
7	H	0.276
8	H	0.276

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

	x	y	z	Total
	0.827	-2.216	0.000	2.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.825	3.777	0.000
y	3.777	-10.611	0.000
z	0.000	0.000	-12.098

Traceless
	x	y	z
x	-3.470	3.777	0.000
y	3.777	2.850	0.000
z	0.000	0.000	0.620

Polar
3z²-r²	1.240
x²-y²	-4.213
xy	3.777
xz	0.000
yz	0.000

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

	x	y	z
x	2.372	-0.012	0.000
y	-0.012	3.027	0.000
z	0.000	0.000	2.860

<r²> (average value of r²) Å²

<r²>	75.725
(<r²>)^1/2	8.702

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 ()

Conformer 2 ()

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