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/cc-pVTZ

	hartrees
Energy at 0K	-113.020389
Energy at 298.15K	-113.025700
HF Energy	-113.020389
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.352666

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3479	3455	0.00
2	A_g	3360	3337	0.00
3	A_g	1633	1622	0.00
4	A_g	1077	1070	0.00
5	A_g	453	450	0.00
6	A_g	148	147	0.00
7	A_u	3501	3477	0.54
8	A_u	1647	1636	23.01
9	A_u	234	233	71.56
10	A_u	100	99	29.40
11	B_g	3501	3477	0.00
12	B_g	1638	1626	0.00
13	B_g	132	131	0.00
14	B_u	3478	3454	26.29
15	B_u	3363	3340	45.24
16	B_u	1609	1598	13.71
17	B_u	1057	1049	267.11
18	B_u	58	58	242.98

Unscaled Zero Point Vibrational Energy (zpe) 15233.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15128.5 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 PBEPBE/cc-pVTZ

A	B	C
4.53574	0.19075	0.18726

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.688	0.794	0.000
N2	0.000	1.554	0.000
N3	0.000	-1.554	0.000
H4	0.212	2.133	0.815
H5	0.212	2.133	-0.815
H6	-0.688	-0.794	0.000
H7	-0.212	-2.133	-0.815
H8	-0.212	-2.133	0.815

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0248	2.4469	1.6377	1.6377	2.1012	3.1687	3.1687
N2	1.0248		3.1081	1.0221	1.0221	2.4469	3.7816	3.7816
N3	2.4469	3.1081		3.7816	3.7816	1.0248	1.0221	1.0221
H4	1.6377	1.0221	3.7816		1.6310	3.1687	4.5859	4.2861
H5	1.6377	1.0221	3.7816	1.6310		3.1687	4.2861	4.5859
H6	2.1012	2.4469	1.0248	3.1687	3.1687		1.6377	1.6377
H7	3.1687	3.7816	1.0221	4.5859	4.2861	1.6377		1.6310
H8	3.1687	3.7816	1.0221	4.2861	4.5859	1.6377	1.6310

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	106.273	H1	N2	H5	106.273
H1	H3	N6	58.472	H1	H3	H7	126.979
H1	H3	H8	126.979	N2	H1	H3	121.528
H4	N2	H5	105.848	N6	H3	H7	106.273
N6	H3	H8	106.273	H7	H3	H8	105.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.153
2	N	-0.436
3	N	-0.436
4	H	0.141
5	H	0.141
6	H	0.153
7	H	0.141
8	H	0.141

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	-16.898	3.324	0.000
y	3.324	-9.915	0.000
z	0.000	0.000	-12.685

Traceless
	x	y	z
x	-5.599	3.324	0.000
y	3.324	4.877	0.000
z	0.000	0.000	0.722

Polar
3z²-r²	1.443
x²-y²	-6.984
xy	3.324
xz	0.000
yz	0.000

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

	x	y	z
x	3.173	0.218	0.000
y	0.218	4.445	0.000
z	0.000	0.000	3.441

<r²> (average value of r²) Å²

<r²>	65.272
(<r²>)^1/2	8.079

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-113.020319
Energy at 298.15K
HF Energy	-113.020319
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.753309

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3482	2.77
2	A'	3442	3418	32.38
3	A'	3385	3361	2.33
4	A'	3309	3286	131.51
5	A'	1633	1621	9.94
6	A'	1616	1605	13.84
7	A'	1099	1091	98.11
8	A'	1049	1041	118.38
9	A'	379	377	44.88
10	A'	149	148	11.85
11	A'	41i	40i	90.96
12	A"	3509	3485	2.08
13	A"	3488	3464	0.62
14	A"	1662	1650	7.63
15	A"	1627	1615	17.02
16	A"	278	277	38.13
17	A"	119	118	43.08
18	A"	33	32	12.14

Unscaled Zero Point Vibrational Energy (zpe) 15120.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15015.9 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/cc-pVTZ

A	B	C
3.93241	0.17871	0.17671

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.683	0.000
N2	-0.027	1.681	0.000
N3	-0.027	-1.591	0.000
H4	0.345	2.127	0.826
H5	0.345	2.127	-0.826
H6	-1.028	-1.435	0.000
H7	0.275	-2.066	-0.840
H8	0.275	-2.066	0.840

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0168	2.2821	1.6727	1.6727	2.4329	2.8765	2.8765
N2	1.0168		3.2711	1.0103	1.0103	3.2720	3.8515	3.8515
N3	2.2821	3.2711		3.8263	3.8263	1.0126	1.0118	1.0118
H4	1.6727	1.0103	3.8263		1.6523	3.9056	4.5124	4.1935
H5	1.6727	1.0103	3.8263	1.6523		3.9056	4.1935	4.5124
H6	2.4329	3.2720	1.0126	3.9056	3.9056		1.6741	1.6741
H7	2.8765	3.8515	1.0118	4.5124	4.1935	1.6741		1.6806
H8	2.8765	3.8515	1.0118	4.1935	4.5124	1.6741	1.6806

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	111.213	H1	N2	H5	111.213
H1	H3	N6	86.103	H1	H3	H7	116.251
H1	H3	H8	116.251	N2	H1	H3	163.864
H4	N2	H5	109.719	N6	H3	H7	111.580
N6	H3	H8	111.580	H7	H3	H8	112.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.141
2	N	-0.470
3	N	-0.395
4	H	0.134
5	H	0.134
6	H	0.161
7	H	0.147
8	H	0.147

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

	x	y	z	Total
	0.811	-2.403	0.000	2.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.394	3.345	0.000
y	3.345	-11.700	0.000
z	0.000	0.000	-12.714

Traceless
	x	y	z
x	-3.187	3.345	0.000
y	3.345	2.354	0.000
z	0.000	0.000	0.833

Polar
3z²-r²	1.666
x²-y²	-3.694
xy	3.345
xz	0.000
yz	0.000

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

	x	y	z
x	3.233	0.142	0.000
y	0.142	4.277	0.000
z	0.000	0.000	3.463

<r²> (average value of r²) Å²

<r²>	68.821
(<r²>)^1/2	8.296

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

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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