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 B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-113.189884
Energy at 298.15K
HF Energy	-113.189884
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.925462

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 B3LYP/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3576	3464	0.00
2	A_g	3458	3351	0.00
3	A_g	1671	1619	0.00
4	A_g	1060	1027	0.00
5	A_g	409	396	0.00
6	A_g	119	116	0.00
7	A_u	3588	3476	8.54
8	A_u	1678	1626	22.91
9	A_u	206	200	73.07
10	A_u	82	79	21.90
11	B_g	3588	3476	0.00
12	B_g	1668	1616	0.00
13	B_g	108	104	0.00
14	B_u	3575	3464	41.49
15	B_u	3460	3353	27.20
16	B_u	1654	1602	20.80
17	B_u	1035	1002	308.52
18	B_u	81i	78i	197.68

Unscaled Zero Point Vibrational Energy (zpe) 15425.9 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 14946.2 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 B3LYP/aug-cc-pVQZ

A	B	C
4.60539	0.17701	0.17393

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.684	0.869	0.000
N2	0.000	1.617	0.000
N3	0.000	-1.617	0.000
H4	0.176	2.192	0.815
H5	0.176	2.192	-0.815
H6	-0.684	-0.869	0.000
H7	-0.176	-2.192	-0.815
H8	-0.176	-2.192	0.815

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0140	2.5786	1.6350	1.6350	2.2113	3.2823	3.2823
N2	1.0140		3.2349	1.0123	1.0123	2.5786	3.8999	3.8999
N3	2.5786	3.2349		3.8999	3.8999	1.0140	1.0123	1.0123
H4	1.6350	1.0123	3.8999		1.6290	3.2823	4.6908	4.3988
H5	1.6350	1.0123	3.8999	1.6290		3.2823	4.3988	4.6908
H6	2.2113	2.5786	1.0140	3.2823	3.2823		1.6350	1.6350
H7	3.2823	3.8999	1.0123	4.6908	4.3988	1.6350		1.6290
H8	3.2823	3.8999	1.0123	4.3988	4.6908	1.6350	1.6290

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	107.588	H1	N2	H5	107.588
H1	H3	N6	57.789	H1	H3	H7	126.414
H1	H3	H8	126.414	N2	H1	H3	122.211
H4	N2	H5	107.138	N6	H3	H7	107.588
N6	H3	H8	107.588	H7	H3	H8	107.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	H	0.231
2	N	-0.671
3	N	-0.671
4	H	0.220
5	H	0.220
6	H	0.231
7	H	0.220
8	H	0.220

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	-17.595	2.935	0.000
y	2.935	-10.325	0.000
z	0.000	0.000	-12.808

Traceless
	x	y	z
x	-6.028	2.935	0.000
y	2.935	4.877	0.000
z	0.000	0.000	1.152

Polar
3z²-r²	2.304
x²-y²	-7.270
xy	2.935
xz	0.000
yz	0.000

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

	x	y	z
x	4.416	0.356	0.000
y	0.356	4.758	0.000
z	0.000	0.000	3.983

<r²> (average value of r²) Å²

<r²>	69.554
(<r²>)^1/2	8.340

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-113.190232
Energy at 298.15K	-113.195344
HF Energy	-113.190232
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.512551

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 B3LYP/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3475	7.78
2	A'	3549	3439	58.28
3	A'	3469	3361	2.55
4	A'	3429	3322	89.96
5	A'	1668	1616	12.94
6	A'	1658	1607	14.17
7	A'	1057	1024	86.68
8	A'	1048	1015	185.00
9	A'	372	360	43.62
10	A'	128	124	25.66
11	A'	92	89	59.14
12	A"	3589	3478	6.64
13	A"	3585	3473	1.64
14	A"	1687	1635	8.53
15	A"	1665	1613	16.50
16	A"	246	239	38.46
17	A"	115	111	35.81
18	A"	29	28	11.74

Unscaled Zero Point Vibrational Energy (zpe) 15485.6 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 15004.0 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 B3LYP/aug-cc-pVQZ

A	B	C
3.99276	0.16928	0.16739

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.695	0.000
N2	-0.026	1.685	0.000
N3	-0.026	-1.597	0.000
H4	0.330	2.135	0.823
H5	0.330	2.135	-0.823
H6	-1.020	-1.445	0.000
H7	0.277	-2.068	-0.834
H8	0.277	-2.068	0.834

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0093	2.3009	1.6660	1.6660	2.4486	2.8884	2.8884
N2	1.0093		3.2828	1.0031	1.0031	3.2847	3.8570	3.8570
N3	2.3009	3.2828		3.8382	3.8382	1.0052	1.0044	1.0044
H4	1.6660	1.0031	3.8382		1.6468	3.9135	4.5180	4.2031
H5	1.6660	1.0031	3.8382	1.6468		3.9135	4.2031	4.5180
H6	2.4486	3.2847	1.0052	3.9135	3.9135		1.6626	1.6626
H7	2.8884	3.8570	1.0044	4.5180	4.2031	1.6626		1.6680
H8	2.8884	3.8570	1.0044	4.2031	4.5180	1.6626	1.6680

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	111.761	H1	N2	H5	111.761
H1	H3	N6	86.174	H1	H3	H7	116.194
H1	H3	H8	116.194	N2	H1	H3	163.981
H4	N2	H5	110.329	N6	H3	H7	111.651
N6	H3	H8	111.651	H7	H3	H8	112.258

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	H	0.225
2	N	-0.705
3	N	-0.630
4	H	0.228
5	H	0.228
6	H	0.211
7	H	0.222
8	H	0.222

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

	x	y	z	Total
	0.827	-2.105	0.000	2.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.039	3.128	0.000
y	3.128	-12.131	0.000
z	0.000	0.000	-12.822

Traceless
	x	y	z
x	-3.562	3.128	0.000
y	3.128	2.300	0.000
z	0.000	0.000	1.263

Polar
3z²-r²	2.525
x²-y²	-3.908
xy	3.128
xz	0.000
yz	0.000

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

	x	y	z
x	4.323	0.144	0.000
y	0.144	4.919	0.000
z	0.000	0.000	3.989

<r²> (average value of r²) Å²

<r²>	72.168
(<r²>)^1/2	8.495

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

using model chemistry: B3LYP/aug-cc-pVQZ

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: B3LYP/aug-cc-pVQZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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