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/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.027315
Energy at 298.15K
HF Energy	-113.027315
Counterpoise corrected energy	-56.511364
CP Energy at 298.15K	-56.516520
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.979384

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3487	3464	0.00
2	A_g	3368	3347	0.00
3	A_g	1623	1613	0.00
4	A_g	1048	1041	0.00
5	A_g	419	416	0.00
6	A_g	127	126	0.00
7	A_u	3507	3484	5.62
8	A_u	1631	1621	19.30
9	A_u	212	210	65.46
10	A_u	85	85	25.16
11	B_g	3507	3484	0.00
12	B_g	1621	1611	0.00
13	B_g	112	111	0.00
14	B_u	3487	3464	38.00
15	B_u	3371	3349	46.38
16	B_u	1603	1593	16.45
17	B_u	1024	1017	269.28
18	B_u	80i	79i	208.02

Unscaled Zero Point Vibrational Energy (zpe) 15076.2 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 14978.2 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/aug-cc-pVTZ

A	B	C
4.52395	0.18269	0.17946

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.694	0.836	0.000
N2	0.000	1.589	0.000
N3	0.000	-1.589	0.000
H4	0.195	2.170	0.817
H5	0.195	2.170	-0.817
H6	-0.694	-0.836	0.000
H7	-0.195	-2.170	-0.817
H8	-0.195	-2.170	0.817

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0240	2.5230	1.6420	1.6420	2.1733	3.2402	3.2402
N2	1.0240		3.1789	1.0217	1.0217	2.5230	3.8526	3.8526
N3	2.5230	3.1789		3.8526	3.8526	1.0240	1.0217	1.0217
H4	1.6420	1.0217	3.8526		1.6350	3.2402	4.6548	4.3582
H5	1.6420	1.0217	3.8526	1.6350		3.2402	4.3582	4.6548
H6	2.1733	2.5230	1.0240	3.2402	3.2402		1.6420	1.6420
H7	3.2402	3.8526	1.0217	4.6548	4.3582	1.6420		1.6350
H8	3.2402	3.8526	1.0217	4.3582	4.6548	1.6420	1.6350

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	106.769	H1	N2	H5	106.769
H1	H3	N6	58.614	H1	H3	H7	126.815
H1	H3	H8	126.815	N2	H1	H3	121.386
H4	N2	H5	106.280	N6	H3	H7	106.769
N6	H3	H8	106.769	H7	H3	H8	106.280

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.167
2	N	-0.390
3	N	-0.390
4	H	0.112
5	H	0.112
6	H	0.167
7	H	0.112
8	H	0.112

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	-17.744	2.931	0.000
y	2.931	-10.582	0.000
z	0.000	0.000	-12.981

Traceless
	x	y	z
x	-5.963	2.931	0.000
y	2.931	4.781	0.000
z	0.000	0.000	1.182

Polar
3z²-r²	2.365
x²-y²	-7.162
xy	2.931
xz	0.000
yz	0.000

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

	x	y	z
x	4.712	0.452	0.000
y	0.452	5.111	0.000
z	0.000	0.000	4.152

<r²> (average value of r²) Å²

<r²>	67.997
(<r²>)^1/2	8.246

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.027734
Energy at 298.15K	-113.032882
HF Energy	-113.027734
Counterpoise corrected energy	-56.511364
CP Energy at 298.15K	-56.516520
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.558727

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3484	6.00
2	A'	3453	3431	49.61
3	A'	3386	3364	4.58
4	A'	3315	3293	151.82
5	A'	1620	1610	13.29
6	A'	1610	1599	11.01
7	A'	1051	1044	84.13
8	A'	1037	1031	138.91
9	A'	382	379	47.48
10	A'	136	135	18.57
11	A'	97	97	55.68
12	A"	3508	3485	5.07
13	A"	3502	3479	0.58
14	A"	1641	1631	5.38
15	A"	1617	1606	16.48
16	A"	261	260	32.07
17	A"	120	119	35.29
18	A"	17	16	12.82

Unscaled Zero Point Vibrational Energy (zpe) 15129.6 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15031.3 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/aug-cc-pVTZ

A	B	C
3.88233	0.17471	0.17284

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.686	0.000
N2	-0.026	1.685	0.000
N3	-0.026	-1.596	0.000
H4	0.335	2.137	0.829
H5	0.335	2.137	-0.829
H6	-1.028	-1.442	0.000
H7	0.279	-2.070	-0.841
H8	0.279	-2.070	0.841

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0179	2.2907	1.6790	1.6790	2.4421	2.8838	2.8838
N2	1.0179		3.2810	1.0111	1.0111	3.2833	3.8601	3.8601
N3	2.2907	3.2810		3.8409	3.8409	1.0131	1.0122	1.0122
H4	1.6790	1.0111	3.8409		1.6585	3.9182	4.5267	4.2074
H5	1.6790	1.0111	3.8409	1.6585		3.9182	4.2074	4.5267
H6	2.4421	3.2833	1.0131	3.9182	3.9182		1.6757	1.6757
H7	2.8838	3.8601	1.0122	4.5267	4.2074	1.6757		1.6813
H8	2.8838	3.8601	1.0122	4.2074	4.5267	1.6757	1.6813

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	111.694	H1	N2	H5	111.694
H1	H3	N6	86.175	H1	H3	H7	116.156
H1	H3	H8	116.156	N2	H1	H3	163.953
H4	N2	H5	110.202	N6	H3	H7	111.667
N6	H3	H8	111.667	H7	H3	H8	112.296

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.223
2	N	-0.449
3	N	-0.360
4	H	0.108
5	H	0.108
6	H	0.122
7	H	0.124
8	H	0.124

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

	x	y	z	Total
	0.884	-2.299	0.000	2.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.031	3.136	0.000
y	3.136	-12.641	0.000
z	0.000	0.000	-12.999

Traceless
	x	y	z
x	-3.211	3.136	0.000
y	3.136	1.874	0.000
z	0.000	0.000	1.337

Polar
3z²-r²	2.674
x²-y²	-3.390
xy	3.136
xz	0.000
yz	0.000

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

	x	y	z
x	4.574	0.144	0.000
y	0.144	5.346	0.000
z	0.000	0.000	4.159

<r²> (average value of r²) Å²

<r²>	70.532
(<r²>)^1/2	8.398

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

using model chemistry: PBEPBE/aug-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/aug-cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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