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 B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-113.145477
Energy at 298.15K
HF Energy	-113.145477
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.863302

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3574	3468	0.00
2	A_g	3447	3345	0.00
3	A_g	1648	1599	0.00
4	A_g	1054	1023	0.00
5	A_g	404	392	0.00
6	A_g	123	120	0.00
7	A_u	3586	3480	6.48
8	A_u	1653	1604	21.60
9	A_u	203	197	72.72
10	A_u	54	53	23.17
11	B_g	3586	3480	0.00
12	B_g	1642	1594	0.00
13	B_g	75	73	0.00
14	B_u	3573	3467	37.87
15	B_u	3449	3347	29.53
16	B_u	1629	1581	19.40
17	B_u	1030	999	296.24
18	B_u	117i	114i	203.51

Unscaled Zero Point Vibrational Energy (zpe) 15306.7 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 14853.6 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
4.55539	0.17849	0.17537

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.689	0.858	0.000
N2	0.000	1.610	0.000
N3	0.000	-1.610	0.000
H4	0.188	2.188	0.817
H5	0.188	2.188	-0.817
H6	-0.689	-0.858	0.000
H7	-0.188	-2.188	-0.817
H8	-0.188	-2.188	0.817

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0199	2.5615	1.6398	1.6398	2.1997	3.2727	3.2727
N2	1.0199		3.2194	1.0183	1.0183	2.5615	3.8891	3.8891
N3	2.5615	3.2194		3.8891	3.8891	1.0199	1.0183	1.0183
H4	1.6398	1.0183	3.8891		1.6338	3.2727	4.6862	4.3921
H5	1.6398	1.0183	3.8891	1.6338		3.2727	4.3921	4.6862
H6	2.1997	2.5615	1.0199	3.2727	3.2727		1.6398	1.6398
H7	3.2727	3.8891	1.0183	4.6862	4.3921	1.6398		1.6338
H8	3.2727	3.8891	1.0183	4.3921	4.6862	1.6398	1.6338

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	107.125	H1	N2	H5	107.125
H1	H3	N6	58.077	H1	H3	H7	126.623
H1	H3	H8	126.623	N2	H1	H3	121.923
H4	N2	H5	106.680	N6	H3	H7	107.125
N6	H3	H8	107.125	H7	H3	H8	106.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	-0.012
2	N	0.082
3	N	0.082
4	H	-0.035
5	H	-0.035
6	H	-0.012
7	H	-0.035
8	H	-0.035

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	-17.658	3.033	0.000
y	3.033	-10.456	0.000
z	0.000	0.000	-12.902

Traceless
	x	y	z
x	-5.979	3.033	0.000
y	3.033	4.824	0.000
z	0.000	0.000	1.155

Polar
3z²-r²	2.309
x²-y²	-7.202
xy	3.033
xz	0.000
yz	0.000

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

	x	y	z
x	4.303	0.329	0.000
y	0.329	4.723	0.000
z	0.000	0.000	3.925

<r²> (average value of r²) Å²

<r²>	69.195
(<r²>)^1/2	8.318

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-113.146122
Energy at 298.15K	-113.151338
HF Energy	-113.146122
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.446718

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3478	6.24
2	A'	3545	3440	62.77
3	A'	3458	3356	2.71
4	A'	3415	3314	99.60
5	A'	1644	1595	12.41
6	A'	1633	1585	12.85
7	A'	1058	1027	107.51
8	A'	1050	1019	147.94
9	A'	384	372	48.84
10	A'	138	134	35.23
11	A'	107	104	41.88
12	A"	3586	3480	5.44
13	A"	3582	3476	0.74
14	A"	1664	1615	6.69
15	A"	1640	1591	17.33
16	A"	254	247	37.03
17	A"	119	116	35.58
18	A"	41	40	13.61

Unscaled Zero Point Vibrational Energy (zpe) 15450.9 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 14993.5 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
3.90874	0.17068	0.16887

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.692	0.000
N2	-0.026	1.688	0.000
N3	-0.026	-1.599	0.000
H4	0.331	2.140	0.828
H5	0.331	2.140	-0.828
H6	-1.025	-1.447	0.000
H7	0.278	-2.073	-0.838
H8	0.278	-2.073	0.838

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0147	2.2995	1.6754	1.6754	2.4504	2.8909	2.8909
N2	1.0147		3.2867	1.0085	1.0085	3.2904	3.8645	3.8645
N3	2.2995	3.2867		3.8460	3.8460	1.0104	1.0096	1.0096
H4	1.6754	1.0085	3.8460		1.6554	3.9232	4.5301	4.2127
H5	1.6754	1.0085	3.8460	1.6554		3.9232	4.2127	4.5301
H6	2.4504	3.2904	1.0104	3.9232	3.9232		1.6707	1.6707
H7	2.8909	3.8645	1.0096	4.5301	4.2127	1.6707		1.6764
H8	2.8909	3.8645	1.0096	4.2127	4.5301	1.6707	1.6764

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	111.808	H1	N2	H5	111.808
H1	H3	N6	86.252	H1	H3	H7	116.208
H1	H3	H8	116.208	N2	H1	H3	163.987
H4	N2	H5	110.316	N6	H3	H7	111.606
N6	H3	H8	111.606	H7	H3	H8	112.248

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	-0.039
2	N	0.176
3	N	0.066
4	H	-0.057
5	H	-0.057
6	H	-0.056
7	H	-0.017
8	H	-0.017

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

	x	y	z	Total
	0.907	-2.265	0.000	2.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.975	3.237	0.000
y	3.237	-12.413	0.000
z	0.000	0.000	-12.931

Traceless
	x	y	z
x	-3.303	3.237	0.000
y	3.237	2.040	0.000
z	0.000	0.000	1.263

Polar
3z²-r²	2.525
x²-y²	-3.562
xy	3.237
xz	0.000
yz	0.000

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

	x	y	z
x	4.227	0.112	0.000
y	0.112	4.898	0.000
z	0.000	0.000	3.939

<r²> (average value of r²) Å²

<r²>	71.792
(<r²>)^1/2	8.473

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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