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-pVDZ

	hartrees
Energy at 0K	-113.145472
Energy at 298.15K
HF Energy	-113.145472
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.866060

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-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	1055	1023	0.00
5	A_g	405	393	0.00
6	A_g	123	120	0.00
7	A_u	3586	3480	6.46
8	A_u	1653	1604	21.60
9	A_u	204	198	70.25
10	A_u	47	45	25.68
11	B_g	3585	3479	0.00
12	B_g	1642	1594	0.00
13	B_g	73	71	0.00
14	B_u	3573	3467	37.83
15	B_u	3448	3346	29.55
16	B_u	1629	1581	19.37
17	B_u	1030	999	296.37
18	B_u	114i	111i	203.72

Unscaled Zero Point Vibrational Energy (zpe) 15303.5 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 14850.5 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 B3LYP/aug-cc-pVDZ

A	B	C
4.55535	0.17855	0.17543

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.689	0.857	0.000
N2	0.000	1.609	0.000
N3	0.000	-1.609	0.000
H4	0.188	2.188	0.817
H5	0.188	2.188	-0.817
H6	-0.689	-0.857	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	2.5611	1.6397	1.6397	2.1996	3.2723	3.2723
N2	1.0199		3.2188	1.0183	1.0183	2.5611	3.8886	3.8886
N3	2.5611	3.2188		3.8886	3.8886	1.0199	1.0183	1.0183
H4	1.6397	1.0183	3.8886		1.6337	3.2723	4.6857	4.3917
H5	1.6397	1.0183	3.8886	1.6337		3.2723	4.3917	4.6857
H6	2.1996	2.5611	1.0199	3.2723	3.2723		1.6397	1.6397
H7	3.2723	3.8886	1.0183	4.6857	4.3917	1.6397		1.6337
H8	3.2723	3.8886	1.0183	4.3917	4.6857	1.6397	1.6337

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	107.123	H1	N2	H5	107.123
H1	H3	N6	58.091	H1	H3	H7	126.627
H1	H3	H8	126.627	N2	H1	H3	121.909
H4	N2	H5	106.673	N6	H3	H7	107.123
N6	H3	H8	107.123	H7	H3	H8	106.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	-17.657	3.033	0.000
y	3.033	-10.456	0.000
z	0.000	0.000	-12.903

Traceless
	x	y	z
x	-5.977	3.033	0.000
y	3.033	4.824	0.000
z	0.000	0.000	1.154

Polar
3z²-r²	2.307
x²-y²	-7.201
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	4.724	0.000
z	0.000	0.000	3.925

<r²> (average value of r²) Å²

<r²>	69.176
(<r²>)^1/2	8.317

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-113.146119
Energy at 298.15K	-113.151316
HF Energy	-113.146119
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.448270

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3477	6.24
2	A'	3544	3440	62.63
3	A'	3458	3355	2.71
4	A'	3414	3313	99.47
5	A'	1644	1595	12.36
6	A'	1633	1585	12.87
7	A'	1058	1027	106.58
8	A'	1049	1018	148.78
9	A'	383	372	48.34
10	A'	139	135	38.66
11	A'	109	106	39.30
12	A"	3586	3480	5.44
13	A"	3581	3475	0.75
14	A"	1664	1615	6.76
15	A"	1640	1591	17.25
16	A"	254	246	37.28
17	A"	119	116	35.25
18	A"	30	29	13.72

Unscaled Zero Point Vibrational Energy (zpe) 15444.5 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 14987.3 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 B3LYP/aug-cc-pVDZ

A	B	C
3.91114	0.17071	0.16889

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

Geometric Data calculated at B3LYP/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	-2.072	-0.838
H8	0.278	-2.072	0.838

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0147	2.2994	1.6754	1.6754	2.4504	2.8908	2.8908
N2	1.0147		3.2867	1.0085	1.0085	3.2903	3.8644	3.8644
N3	2.2994	3.2867		3.8459	3.8459	1.0104	1.0096	1.0096
H4	1.6754	1.0085	3.8459		1.6553	3.9232	4.5300	4.2125
H5	1.6754	1.0085	3.8459	1.6553		3.9232	4.2125	4.5300
H6	2.4504	3.2903	1.0104	3.9232	3.9232		1.6707	1.6707
H7	2.8908	3.8644	1.0096	4.5300	4.2125	1.6707		1.6764
H8	2.8908	3.8644	1.0096	4.2125	4.5300	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	111.807	H1	N2	H5	111.807
H1	H3	N6	86.251	H1	H3	H7	116.206
H1	H3	H8	116.206	N2	H1	H3	163.993
H4	N2	H5	110.310	N6	H3	H7	111.609
N6	H3	H8	111.609	H7	H3	H8	112.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	-0.016
8	H	-0.016

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

	x	y	z	Total
	0.903	-2.260	0.000	2.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.982	3.235	0.000
y	3.235	-12.403	0.000
z	0.000	0.000	-12.931

Traceless
	x	y	z
x	-3.315	3.235	0.000
y	3.235	2.053	0.000
z	0.000	0.000	1.262

Polar
3z²-r²	2.523
x²-y²	-3.579
xy	3.235
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	0.113	0.000
y	0.113	4.896	0.000
z	0.000	0.000	3.939

<r²> (average value of r²) Å²

<r²>	71.783
(<r²>)^1/2	8.472

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

using model chemistry: B3LYP/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: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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