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 HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-112.451812
Energy at 298.15K
HF Energy	-112.451812
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.390508

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3808	3460	0.00
2	A_g	3685	3348	0.00
3	A_g	1793	1629	0.00
4	A_g	1130	1027	0.00
5	A_g	366	333	0.00
6	A_g	94	86	0.00
7	A_u	3813	3464	11.88
8	A_u	1799	1635	30.65
9	A_u	186	169	92.19
10	A_u	69	62	18.13
11	B_g	3813	3464	0.00
12	B_g	1790	1626	0.00
13	B_g	88	80	0.00
14	B_u	3809	3460	34.55
15	B_u	3686	3349	7.97
16	B_u	1781	1618	29.33
17	B_u	1110	1008	374.69
18	B_u	58i	53i	181.70

Unscaled Zero Point Vibrational Energy (zpe) 16379.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14881.0 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/aug-cc-pVQZ

A	B	C
4.72534	0.15897	0.15648

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.675	0.976	0.000
N2	0.000	1.713	0.000
N3	0.000	-1.713	0.000
H4	0.156	2.279	0.807
H5	0.156	2.279	-0.807
H6	-0.675	-0.976	0.000
H7	-0.156	-2.279	-0.807
H8	-0.156	-2.279	0.807

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9989	2.7726	1.6179	1.6179	2.3735	3.4551	3.4551
N2	0.9989		3.4258	0.9980	0.9980	2.7726	4.0756	4.0756
N3	2.7726	3.4258		4.0756	4.0756	0.9989	0.9980	0.9980
H4	1.6179	0.9980	4.0756		1.6140	3.4551	4.8453	4.5686
H5	1.6179	0.9980	4.0756	1.6140		3.4551	4.5686	4.8453
H6	2.3735	2.7726	0.9989	3.4551	3.4551		1.6179	1.6179
H7	3.4551	4.0756	0.9980	4.8453	4.5686	1.6179		1.6140
H8	3.4551	4.0756	0.9980	4.5686	4.8453	1.6179	1.6140

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	108.239	H1	N2	H5	108.239
H1	H3	N6	56.574	H1	H3	H7	126.025
H1	H3	H8	126.025	N2	H1	H3	123.426
H4	N2	H5	107.930	N6	H3	H7	108.239
N6	H3	H8	108.239	H7	H3	H8	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	H	0.242
2	N	-0.708
3	N	-0.708
4	H	0.233
5	H	0.233
6	H	0.242
7	H	0.233
8	H	0.233

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	-17.100	3.270	0.000
y	3.270	-9.453	0.000
z	0.000	0.000	-12.358

Traceless
	x	y	z
x	-6.194	3.270	0.000
y	3.270	5.275	0.000
z	0.000	0.000	0.919

Polar
3z²-r²	1.838
x²-y²	-7.646
xy	3.270
xz	0.000
yz	0.000

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

	x	y	z
x	3.706	0.149	0.000
y	0.149	4.001	0.000
z	0.000	0.000	3.574

<r²> (average value of r²) Å²

<r²>	75.471
(<r²>)^1/2	8.687

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-112.451917
Energy at 298.15K	-112.456851
HF Energy	-112.451917
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.985056

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3461	9.67
2	A'	3798	3451	46.62
3	A'	3688	3350	0.96
4	A'	3678	3341	21.59
5	A'	1791	1627	13.52
6	A'	1784	1621	20.34
7	A'	1126	1023	119.41
8	A'	1120	1017	233.09
9	A'	326	296	42.43
10	A'	101	91	28.18
11	A'	66	60	63.68
12	A"	3812	3463	8.23
13	A"	3810	3461	3.17
14	A"	1805	1640	14.92
15	A"	1788	1624	17.27
16	A"	211	192	55.83
17	A"	99	90	36.17
18	A"	37	34	10.03

Unscaled Zero Point Vibrational Energy (zpe) 16423.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14921.1 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 HF/aug-cc-pVQZ

A	B	C
4.11877	0.15157	0.15001

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.717	0.000
N2	-0.025	1.691	0.000
N3	-0.025	-1.603	0.000
H4	0.325	2.133	0.812
H5	0.325	2.133	-0.812
H6	-1.006	-1.459	0.000
H7	0.270	-2.072	-0.821
H8	0.270	-2.072	0.821

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9937	2.3275	1.6404	1.6404	2.4719	2.9086	2.9086
N2	0.9937		3.2942	0.9886	0.9886	3.2992	3.8630	3.8630
N3	2.3275	3.2942		3.8393	3.8393	0.9910	0.9903	0.9903
H4	1.6404	0.9886	3.8393		1.6244	3.9156	4.5113	4.2055
H5	1.6404	0.9886	3.8393	1.6244		3.9156	4.2055	4.5113
H6	2.4719	3.2992	0.9910	3.9156	3.9156		1.6361	1.6361
H7	2.9086	3.8630	0.9903	4.5113	4.2055	1.6361		1.6413
H8	2.9086	3.8630	0.9903	4.2055	4.5113	1.6361	1.6413

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	111.689	H1	N2	H5	111.689
H1	H3	N6	86.404	H1	H3	H7	116.566
H1	H3	H8	116.566	N2	H1	H3	164.019
H4	N2	H5	110.491	N6	H3	H7	111.335
N6	H3	H8	111.335	H7	H3	H8	111.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	H	0.249
2	N	-0.745
3	N	-0.689
4	H	0.246
5	H	0.246
6	H	0.225
7	H	0.233
8	H	0.233

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

	x	y	z	Total
	0.832	-1.961	0.000	2.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.642	3.458	0.000
y	3.458	-11.186	0.000
z	0.000	0.000	-12.366

Traceless
	x	y	z
x	-3.866	3.458	0.000
y	3.458	2.818	0.000
z	0.000	0.000	1.048

Polar
3z²-r²	2.096
x²-y²	-4.456
xy	3.458
xz	0.000
yz	0.000

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

	x	y	z
x	3.690	0.070	0.000
y	0.070	4.054	0.000
z	0.000	0.000	3.577

<r²> (average value of r²) Å²

<r²>	78.551
(<r²>)^1/2	8.863

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

using model chemistry: HF/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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