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 HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.045757
Energy at 298.15K
HF Energy	-113.045757
Nuclear repulsion energy	40.273922

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 HSEh1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3613	3475	0.00
2	A_g	3489	3355	0.00
3	A_g	1670	1607	0.00
4	A_g	1067	1026	0.00
5	A_g	429	413	0.00
6	A_g	129	124	0.00
7	A_u	3631	3493	10.69
8	A_u	1679	1615	23.28
9	A_u	218	209	70.94
10	A_u	90	87	25.46
11	B_g	3631	3493	0.00
12	B_g	1668	1604	0.00
13	B_g	116	111	0.00
14	B_u	3613	3475	47.74
15	B_u	3492	3358	31.53
16	B_u	1651	1588	20.74
17	B_u	1039	1000	312.60
18	B_u	75i	72i	208.37

Unscaled Zero Point Vibrational Energy (zpe) 15574.5 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 14979.6 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
4.61480	0.18421	0.18090

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.683	0.834	0.000
N2	0.000	1.584	0.000
N3	0.000	-1.584	0.000
H4	0.182	2.158	0.813
H5	0.182	2.158	-0.813
H6	-0.683	-0.834	0.000
H7	-0.182	-2.158	-0.813
H8	-0.182	-2.158	0.813

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0140	2.5126	1.6325	1.6325	2.1559	3.2191	3.2191
N2	1.0140		3.1678	1.0118	1.0118	2.5126	3.8337	3.8337
N3	2.5126	3.1678		3.8337	3.8337	1.0140	1.0118	1.0118
H4	1.6325	1.0118	3.8337		1.6258	3.2191	4.6268	4.3318
H5	1.6325	1.0118	3.8337	1.6258		3.2191	4.3318	4.6268
H6	2.1559	2.5126	1.0140	3.2191	3.2191		1.6325	1.6325
H7	3.2191	3.8337	1.0118	4.6268	4.3318	1.6325		1.6258
H8	3.2191	3.8337	1.0118	4.3318	4.6268	1.6325	1.6258

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	107.393	H1	N2	H5	107.393
H1	H3	N6	58.090	H1	H3	H7	126.520
H1	H3	H8	126.520	N2	H1	H3	121.910
H4	N2	H5	106.919	N6	H3	H7	107.393
N6	H3	H8	107.393	H7	H3	H8	106.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.182
2	N	-0.421
3	N	-0.421
4	H	0.120
5	H	0.120
6	H	0.182
7	H	0.120
8	H	0.120

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	-17.416	2.950	0.000
y	2.950	-10.214	0.000
z	0.000	0.000	-12.666

Traceless
	x	y	z
x	-5.976	2.950	0.000
y	2.950	4.827	0.000
z	0.000	0.000	1.149

Polar
3z²-r²	2.298
x²-y²	-7.203
xy	2.950
xz	0.000
yz	0.000

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

	x	y	z
x	4.272	0.332	0.000
y	0.332	4.668	0.000
z	0.000	0.000	3.897

<r²> (average value of r²) Å²

<r²>	67.242
(<r²>)^1/2	8.200

Conformer 2 ()

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.046119
Energy at 298.15K	-113.051280
HF Energy	-113.046119
Nuclear repulsion energy	39.848831

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 HSEh1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3630	3492	9.46
2	A'	3582	3445	59.71
3	A'	3504	3371	2.04
4	A'	3446	3314	124.10
5	A'	1667	1603	13.89
6	A'	1656	1593	13.93
7	A'	1065	1025	97.03
8	A'	1053	1013	172.83
9	A'	388	373	47.26
10	A'	138	133	19.32
11	A'	95	91	61.95
12	A"	3632	3493	8.31
13	A"	3627	3489	2.06
14	A"	1689	1625	7.87
15	A"	1664	1600	17.82
16	A"	263	253	35.86
17	A"	118	114	37.95
18	A"	17	16	12.54

Unscaled Zero Point Vibrational Energy (zpe) 15616.9 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 15020.3 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
3.96923	0.17611	0.17415

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.690	0.000
N2	-0.026	1.679	0.000
N3	-0.026	-1.591	0.000
H4	0.332	2.127	0.822
H5	0.332	2.127	-0.822
H6	-1.019	-1.439	0.000
H7	0.276	-2.062	-0.833
H8	0.276	-2.062	0.833

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0086	2.2892	1.6635	1.6635	2.4381	2.8772	2.8772
N2	1.0086		3.2704	1.0021	1.0021	3.2730	3.8449	3.8449
N3	2.2892	3.2704		3.8243	3.8243	1.0043	1.0035	1.0035
H4	1.6635	1.0021	3.8243		1.6443	3.9010	4.5043	4.1891
H5	1.6635	1.0021	3.8243	1.6443		3.9010	4.1891	4.5043
H6	2.4381	3.2730	1.0043	3.9010	3.9010		1.6606	1.6606
H7	2.8772	3.8449	1.0035	4.5043	4.1891	1.6606		1.6661
H8	2.8772	3.8449	1.0035	4.1891	4.5043	1.6606	1.6661

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	111.647	H1	N2	H5	111.647
H1	H3	N6	86.204	H1	H3	H7	116.236
H1	H3	H8	116.236	N2	H1	H3	163.965
H4	N2	H5	110.253	N6	H3	H7	111.603
N6	H3	H8	111.603	H7	H3	H8	112.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.250
2	N	-0.488
3	N	-0.378
4	H	0.116
5	H	0.116
6	H	0.126
7	H	0.129
8	H	0.129

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

	x	y	z	Total
	0.872	-2.234	0.000	2.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.770	3.148	0.000
y	3.148	-12.167	0.000
z	0.000	0.000	-12.682

Traceless
	x	y	z
x	-3.346	3.148	0.000
y	3.148	2.059	0.000
z	0.000	0.000	1.287

Polar
3z²-r²	2.574
x²-y²	-3.604
xy	3.148
xz	0.000
yz	0.000

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

	x	y	z
x	4.189	0.122	0.000
y	0.122	4.827	0.000
z	0.000	0.000	3.902

<r²> (average value of r²) Å²

<r²>	69.772
(<r²>)^1/2	8.353

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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