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/6-31+G**

	hartrees
Energy at 0K	-112.986290
Energy at 298.15K
HF Energy	-112.986290
Counterpoise corrected energy	-56.490013
CP Energy at 298.15K	-56.495255
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.339719

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3522	3482	0.00
2	A_g	3378	3339	0.00
3	A_g	1636	1617	0.00
4	A_g	1046	1034	0.00
5	A_g	466	460	0.00
6	A_g	149	147	0.00
7	A_u	3549	3508	6.14
8	A_u	1653	1634	46.95
9	A_u	252	249	100.56
10	A_u	98	97	28.18
11	B_g	3549	3508	0.00
12	B_g	1637	1619	0.00
13	B_g	123	122	0.00
14	B_u	3522	3482	42.07
15	B_u	3382	3343	49.24
16	B_u	1614	1596	33.40
17	B_u	1012	1000	448.08
18	B_u	94i	93i	259.46

Unscaled Zero Point Vibrational Energy (zpe) 15245.4 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15071.6 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/6-31+G**

A	B	C
4.47857	0.19211	0.18846

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.703	0.799	0.000
N2	0.000	1.547	0.000
N3	0.000	-1.547	0.000
H4	0.167	2.132	0.823
H5	0.167	2.132	-0.823
H6	-0.703	-0.799	0.000
H7	-0.167	-2.132	-0.823
H8	-0.167	-2.132	0.823

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0267	2.4491	1.6559	1.6559	2.1286	3.1662	3.1662
N2	1.0267		3.0942	1.0235	1.0235	2.4491	3.7737	3.7737
N3	2.4491	3.0942		3.7737	3.7737	1.0267	1.0235	1.0235
H4	1.6559	1.0235	3.7737		1.6464	3.1662	4.5829	4.2770
H5	1.6559	1.0235	3.7737	1.6464		3.1662	4.2770	4.5829
H6	2.1286	2.4491	1.0267	3.1662	3.1662		1.6559	1.6559
H7	3.1662	3.7737	1.0235	4.5829	4.2770	1.6559		1.6464
H8	3.1662	3.7737	1.0235	4.2770	4.5829	1.6559	1.6464

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	107.733	H1	N2	H5	107.733
H1	H3	N6	59.911	H1	H3	H7	126.457
H1	H3	H8	126.457	N2	H1	H3	120.089
H4	N2	H5	107.079	N6	H3	H7	107.733
N6	H3	H8	107.733	H7	H3	H8	107.079

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.336
2	N	-0.932
3	N	-0.932
4	H	0.298
5	H	0.298
6	H	0.336
7	H	0.298
8	H	0.298

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	-18.122	3.228	0.000
y	3.228	-10.014	0.000
z	0.000	0.000	-12.829

Traceless
	x	y	z
x	-6.700	3.228	0.000
y	3.228	5.461	0.000
z	0.000	0.000	1.239

Polar
3z²-r²	2.478
x²-y²	-8.107
xy	3.228
xz	0.000
yz	0.000

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

	x	y	z
x	3.728	0.431	0.000
y	0.431	4.237	0.000
z	0.000	0.000	3.082

<r²> (average value of r²) Å²

<r²>	65.306
(<r²>)^1/2	8.081

Conformer 2 ()

Jump to S1C1

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

	hartrees
Energy at 0K	-112.987150
Energy at 298.15K
HF Energy	-112.987150
Counterpoise corrected energy	-56.490013
CP Energy at 298.15K	-56.495255
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.874990

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3505	7.40
2	A'	3485	3445	57.84
3	A'	3403	3365	3.33
4	A'	3311	3273	200.08
5	A'	1633	1615	26.43
6	A'	1623	1604	16.57
7	A'	1049	1037	164.11
8	A'	1040	1028	205.73
9	A'	439	434	74.14
10	A'	166	164	29.71
11	A'	138	137	54.53
12	A"	3546	3506	6.23
13	A"	3544	3504	0.23
14	A"	1670	1651	19.12
15	A"	1631	1613	29.60
16	A"	312	308	54.03
17	A"	151	149	36.19
18	A"	25i	25i	21.22

Unscaled Zero Point Vibrational Energy (zpe) 15330.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15155.8 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/6-31+G**

A	B	C
3.80315	0.18282	0.18082

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.171	0.678	0.000
N2	-0.026	1.680	0.000
N3	-0.026	-1.592	0.000
H4	0.325	2.138	0.834
H5	0.325	2.138	-0.834
H6	-1.030	-1.438	0.000
H7	0.285	-2.064	-0.844
H8	0.285	-2.064	0.844

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0211	2.2792	1.6881	1.6881	2.4339	2.8717	2.8717
N2	1.0211		3.2725	1.0140	1.0140	3.2762	3.8509	3.8509
N3	2.2792	3.2725		3.8385	3.8385	1.0163	1.0152	1.0152
H4	1.6881	1.0140	3.8385		1.6679	3.9143	4.5249	4.2025
H5	1.6881	1.0140	3.8385	1.6679		3.9143	4.2025	4.5249
H6	2.4339	3.2762	1.0163	3.9143	3.9143		1.6830	1.6830
H7	2.8717	3.8509	1.0152	4.5249	4.2025	1.6830		1.6871
H8	2.8717	3.8509	1.0152	4.2025	4.5249	1.6830	1.6871

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	112.094	H1	N2	H5	112.094
H1	H3	N6	86.241	H1	H3	H7	115.896
H1	H3	H8	115.896	N2	H1	H3	163.901
H4	N2	H5	110.659	N6	H3	H7	111.878
N6	H3	H8	111.878	H7	H3	H8	112.385

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.368
2	N	-0.918
3	N	-0.963
4	H	0.285
5	H	0.285
6	H	0.323
7	H	0.310
8	H	0.310

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

	x	y	z	Total
	1.203	-2.670	0.000	2.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.149	3.693	0.000
y	3.693	-12.720	0.000
z	0.000	0.000	-12.885

Traceless
	x	y	z
x	-3.346	3.693	0.000
y	3.693	1.797	0.000
z	0.000	0.000	1.549

Polar
3z²-r²	3.099
x²-y²	-3.428
xy	3.693
xz	0.000
yz	0.000

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

	x	y	z
x	3.605	0.045	0.000
y	0.045	4.535	0.000
z	0.000	0.000	3.140

<r²> (average value of r²) Å²

<r²>	68.032
(<r²>)^1/2	8.248

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

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

States and conformations

Conformer 1 ()

Conformer 2 ()

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