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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-113.102948
Energy at 298.15K
HF Energy	-113.102948
Nuclear repulsion energy	40.453894

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3660	3483	0.00
2	A_g	3512	3343	0.00
3	A_g	1688	1607	0.00
4	A_g	1068	1017	0.00
5	A_g	463	440	0.00
6	A_g	139	132	0.00
7	A_u	3682	3505	11.43
8	A_u	1705	1623	52.84
9	A_u	248	236	107.83
10	A_u	92	87	28.22
11	B_g	3682	3505	0.00
12	B_g	1689	1608	0.00
13	B_g	116	111	0.00
14	B_u	3661	3484	50.09
15	B_u	3517	3348	27.24
16	B_u	1669	1588	40.68
17	B_u	1032	982	498.92
18	B_u	103i	98i	251.94

Unscaled Zero Point Vibrational Energy (zpe) 15760.4 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15000.7 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 mPW1PW91/6-31+G**

A	B	C
4.57799	0.18908	0.18553

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.690	0.818	0.000
N2	0.000	1.562	0.000
N3	0.000	-1.562	0.000
H4	0.155	2.139	0.818
H5	0.155	2.139	-0.818
H6	-0.690	-0.818	0.000
H7	-0.155	-2.139	-0.818
H8	-0.155	-2.139	0.818

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0152	2.4775	1.6434	1.6434	2.1402	3.1815	3.1815
N2	1.0152		3.1236	1.0125	1.0125	2.4775	3.7929	3.7929
N3	2.4775	3.1236		3.7929	3.7929	1.0152	1.0125	1.0125
H4	1.6434	1.0125	3.7929		1.6352	3.1815	4.5897	4.2886
H5	1.6434	1.0125	3.7929	1.6352		3.1815	4.2886	4.5897
H6	2.1402	2.4775	1.0152	3.1815	3.1815		1.6434	1.6434
H7	3.1815	3.7929	1.0125	4.5897	4.2886	1.6434		1.6352
H8	3.1815	3.7929	1.0125	4.2886	4.5897	1.6434	1.6352

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	108.283	H1	N2	H5	108.283
H1	H3	N6	59.036	H1	H3	H7	126.140
H1	H3	H8	126.140	N2	H1	H3	120.964
H4	N2	H5	107.702	N6	H3	H7	108.283
N6	H3	H8	108.283	H7	H3	H8	107.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.340
2	N	-0.945
3	N	-0.945
4	H	0.303
5	H	0.303
6	H	0.340
7	H	0.303
8	H	0.303

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	-17.685	3.304	0.000
y	3.304	-9.559	0.000
z	0.000	0.000	-12.475

Traceless
	x	y	z
x	-6.669	3.304	0.000
y	3.304	5.522	0.000
z	0.000	0.000	1.147

Polar
3z²-r²	2.294
x²-y²	-8.127
xy	3.304
xz	0.000
yz	0.000

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

	x	y	z
x	3.318	0.264	0.000
y	0.264	3.771	0.000
z	0.000	0.000	2.928

<r²> (average value of r²) Å²

<r²>	65.774
(<r²>)^1/2	8.110

Conformer 2 ()

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Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-113.103755
Energy at 298.15K
HF Energy	-113.103755
Nuclear repulsion energy	40.027481

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3501	10.96
2	A'	3626	3451	68.75
3	A'	3532	3362	0.83
4	A'	3463	3296	146.51
5	A'	1686	1605	27.15
6	A'	1676	1596	21.20
7	A'	1068	1016	186.93
8	A'	1059	1008	246.89
9	A'	435	414	73.29
10	A'	158	150	33.84
11	A'	133	126	57.07
12	A"	3679	3502	10.68
13	A"	3679	3501	0.57
14	A"	1722	1639	23.95
15	A"	1684	1603	30.38
16	A"	305	290	58.94
17	A"	146	139	38.67
18	A"	16i	15i	21.44

Unscaled Zero Point Vibrational Energy (zpe) 15855.3 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15091.1 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 mPW1PW91/6-31+G**

A	B	C
3.88608	0.18076	0.17875

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.686	0.000
N2	-0.026	1.678	0.000
N3	-0.026	-1.590	0.000
H4	0.324	2.129	0.825
H5	0.324	2.129	-0.825
H6	-1.021	-1.439	0.000
H7	0.280	-2.059	-0.835
H8	0.280	-2.059	0.835

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0107	2.2843	1.6698	1.6698	2.4356	2.8711	2.8711
N2	1.0107		3.2675	1.0039	1.0039	3.2715	3.8408	3.8408
N3	2.2843	3.2675		3.8257	3.8257	1.0063	1.0053	1.0053
H4	1.6698	1.0039	3.8257		1.6509	3.9015	4.5054	4.1883
H5	1.6698	1.0039	3.8257	1.6509		3.9015	4.1883	4.5054
H6	2.4356	3.2715	1.0063	3.9015	3.9015		1.6655	1.6655
H7	2.8711	3.8408	1.0053	4.5054	4.1883	1.6655		1.6699
H8	2.8711	3.8408	1.0053	4.1883	4.5054	1.6655	1.6699

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	111.956	H1	N2	H5	111.956
H1	H3	N6	86.277	H1	H3	H7	116.019
H1	H3	H8	116.019	N2	H1	H3	163.943
H4	N2	H5	110.615	N6	H3	H7	111.774
N6	H3	H8	111.774	H7	H3	H8	112.309

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.372
2	N	-0.933
3	N	-0.973
4	H	0.290
5	H	0.290
6	H	0.327
7	H	0.313
8	H	0.313

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

	x	y	z	Total
	1.187	-2.589	0.000	2.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.771	3.716	0.000
y	3.716	-12.145	0.000
z	0.000	0.000	-12.524

Traceless
	x	y	z
x	-3.437	3.716	0.000
y	3.716	2.003	0.000
z	0.000	0.000	1.434

Polar
3z²-r²	2.869
x²-y²	-3.627
xy	3.716
xz	0.000
yz	0.000

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

	x	y	z
x	3.262	0.038	0.000
y	0.038	3.955	0.000
z	0.000	0.000	2.975

<r²> (average value of r²) Å²

<r²>	68.280
(<r²>)^1/2	8.263

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 ()

Conformer 2 ()

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