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 PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.027320
Energy at 298.15K
HF Energy	-113.027320
Counterpoise corrected energy	-56.511365
CP Energy at 298.15K	-56.516539
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.991814

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3487	3448	0.00
2	A_g	3369	3331	0.00
3	A_g	1624	1605	0.00
4	A_g	1048	1037	0.00
5	A_g	419	414	0.00
6	A_g	128	127	0.00
7	A_u	3507	3468	5.62
8	A_u	1631	1613	19.27
9	A_u	213	210	70.60
10	A_u	93	92	19.94
11	B_g	3507	3468	0.00
12	B_g	1621	1603	0.00
13	B_g	116	115	0.00
14	B_u	3487	3447	38.02
15	B_u	3371	3333	46.63
16	B_u	1604	1586	16.41
17	B_u	1024	1013	269.13
18	B_u	88i	87i	208.53

Unscaled Zero Point Vibrational Energy (zpe) 15079.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 14910.1 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
4.52338	0.18297	0.17973

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.694	0.835	0.000
N2	0.000	1.588	0.000
N3	0.000	-1.588	0.000
H4	0.195	2.169	0.818
H5	0.195	2.169	-0.818
H6	-0.694	-0.835	0.000
H7	-0.195	-2.169	-0.818
H8	-0.195	-2.169	0.818

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0240	2.5206	1.6421	1.6421	2.1716	3.2379	3.2379
N2	1.0240		3.1762	1.0217	1.0217	2.5206	3.8500	3.8500
N3	2.5206	3.1762		3.8500	3.8500	1.0240	1.0217	1.0217
H4	1.6421	1.0217	3.8500		1.6350	3.2379	4.6524	4.3556
H5	1.6421	1.0217	3.8500	1.6350		3.2379	4.3556	4.6524
H6	2.1716	2.5206	1.0240	3.2379	3.2379		1.6421	1.6421
H7	3.2379	3.8500	1.0217	4.6524	4.3556	1.6421		1.6350
H8	3.2379	3.8500	1.0217	4.3556	4.6524	1.6421	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	106.773	H1	N2	H5	106.773
H1	H3	N6	58.642	H1	H3	H7	126.814
H1	H3	H8	126.814	N2	H1	H3	121.358
H4	N2	H5	106.284	N6	H3	H7	106.773
N6	H3	H8	106.773	H7	H3	H8	106.284

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.166
2	N	-0.390
3	N	-0.390
4	H	0.112
5	H	0.112
6	H	0.166
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	2.926	0.000
y	2.926	-10.585	0.000
z	0.000	0.000	-12.980

Traceless
	x	y	z
x	-5.961	2.926	0.000
y	2.926	4.777	0.000
z	0.000	0.000	1.184

Polar
3z²-r²	2.368
x²-y²	-7.159
xy	2.926
xz	0.000
yz	0.000

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

	x	y	z
x	4.710	0.452	0.000
y	0.452	5.113	0.000
z	0.000	0.000	4.152

<r²> (average value of r²) Å²

<r²>	67.913
(<r²>)^1/2	8.241

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.027737
Energy at 298.15K	-113.032919
HF Energy	-113.027737
Counterpoise corrected energy	-56.511365
CP Energy at 298.15K	-56.516539
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.558083

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3468	6.00
2	A'	3453	3415	49.73
3	A'	3387	3349	4.57
4	A'	3315	3278	151.75
5	A'	1620	1602	13.54
6	A'	1610	1592	10.75
7	A'	1050	1038	83.35
8	A'	1038	1027	139.77
9	A'	381	377	47.39
10	A'	136	134	17.99
11	A'	96	95	56.29
12	A"	3509	3469	5.06
13	A"	3502	3462	0.59
14	A"	1641	1623	5.32
15	A"	1617	1599	16.54
16	A"	261	258	32.72
17	A"	122	121	34.07
18	A"	34	34	13.46

Unscaled Zero Point Vibrational Energy (zpe) 15138.6 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 14969.1 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
3.88214	0.17470	0.17283

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

Geometric Data calculated at PBEPBEultrafine/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	2.2908	1.6791	1.6791	2.4422	2.8839	2.8839
N2	1.0179		3.2810	1.0111	1.0111	3.2834	3.8602	3.8602
N3	2.2908	3.2810		3.8410	3.8410	1.0131	1.0122	1.0122
H4	1.6791	1.0111	3.8410		1.6585	3.9182	4.5268	4.2076
H5	1.6791	1.0111	3.8410	1.6585		3.9182	4.2076	4.5268
H6	2.4422	3.2834	1.0131	3.9182	3.9182		1.6757	1.6757
H7	2.8839	3.8602	1.0122	4.5268	4.2076	1.6757		1.6813
H8	2.8839	3.8602	1.0122	4.2076	4.5268	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	111.699	H1	N2	H5	111.699
H1	H3	N6	86.177	H1	H3	H7	116.157
H1	H3	H8	116.157	N2	H1	H3	163.945
H4	N2	H5	110.207	N6	H3	H7	111.665
N6	H3	H8	111.665	H7	H3	H8	112.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	0.123
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
	0.885	-2.300	0.000	2.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.030	3.136	0.000
y	3.136	-12.641	0.000
z	0.000	0.000	-12.999

Traceless
	x	y	z
x	-3.210	3.136	0.000
y	3.136	1.874	0.000
z	0.000	0.000	1.336

Polar
3z²-r²	2.672
x²-y²	-3.389
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>	70.535
(<r²>)^1/2	8.399

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

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

States and conformations

Conformer 1 ()

Conformer 2 ()

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