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 HF/6-311G**

	hartrees
Energy at 0K	-112.425906
Energy at 298.15K	-112.431125
HF Energy	-112.425906
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.967466

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3806	3458	0.00
2	A_g	3683	3346	0.00
3	A_g	1807	1642	0.00
4	A_g	1178	1070	0.00
5	A_g	424	385	0.00
6	A_g	123	111	0.00
7	A_u	3808	3459	1.29
8	A_u	1820	1654	40.23
9	A_u	221	201	110.93
10	A_u	87	79	22.58
11	B_g	3807	3459	0.00
12	B_g	1808	1643	0.00
13	B_g	116	105	0.00
14	B_u	3806	3458	20.00
15	B_u	3684	3347	6.76
16	B_u	1790	1626	29.34
17	B_u	1159	1053	434.03
18	B_u	65	59	240.98

Unscaled Zero Point Vibrational Energy (zpe) 16595.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 15076.8 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 HF/6-311G**

A	B	C
4.72730	0.17202	0.16912

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.667	0.897	0.000
N2	0.000	1.644	0.000
N3	0.000	-1.644	0.000
H4	0.176	2.210	0.807
H5	0.176	2.210	-0.807
H6	-0.667	-0.897	0.000
H7	-0.176	-2.210	-0.807
H8	-0.176	-2.210	0.807

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0018	2.6265	1.6176	1.6176	2.2351	3.3181	3.3181
N2	1.0018		3.2876	1.0010	1.0010	2.6265	3.9409	3.9409
N3	2.6265	3.2876		3.9409	3.9409	1.0018	1.0010	1.0010
H4	1.6176	1.0010	3.9409		1.6136	3.3181	4.7177	4.4332
H5	1.6176	1.0010	3.9409	1.6136		3.3181	4.4332	4.7177
H6	2.2351	2.6265	1.0018	3.3181	3.3181		1.6176	1.6176
H7	3.3181	3.9409	1.0010	4.7177	4.4332	1.6176		1.6136
H8	3.3181	3.9409	1.0010	4.4332	4.7177	1.6176	1.6136

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	107.740	H1	N2	H5	107.740
H1	H3	N6	56.480	H1	H3	H7	126.251
H1	H3	H8	126.251	N2	H1	H3	123.520
H4	N2	H5	107.415	N6	H3	H7	107.740
N6	H3	H8	107.740	H7	H3	H8	107.415

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	H	0.210
2	N	-0.584
3	N	-0.584
4	H	0.187
5	H	0.187
6	H	0.210
7	H	0.187
8	H	0.187

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	-16.458	3.823	0.000
y	3.823	-8.867	0.000
z	0.000	0.000	-12.149

Traceless
	x	y	z
x	-5.951	3.823	0.000
y	3.823	5.437	0.000
z	0.000	0.000	0.514

Polar
3z²-r²	1.028
x²-y²	-7.592
xy	3.823
xz	0.000
yz	0.000

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

	x	y	z
x	2.262	-0.051	0.000
y	-0.051	3.214	0.000
z	0.000	0.000	2.801

<r²> (average value of r²) Å²

<r²>	70.384
(<r²>)^1/2	8.390

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-112.425906
Energy at 298.15K	-112.431134
HF Energy	-112.425906
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.966258

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3457	0.03
2	A'	3805	3457	19.86
3	A'	3684	3347	6.76
4	A'	3682	3345	0.00
5	A'	1807	1642	0.00
6	A'	1790	1626	29.33
7	A'	1178	1071	0.00
8	A'	1160	1054	433.75
9	A'	424	385	0.00
10	A'	123	111	0.00
11	A'	67	61	241.04
12	A"	3807	3459	1.27
13	A"	3807	3459	0.00
14	A"	1820	1654	40.22
15	A"	1809	1643	0.00
16	A"	222	202	111.04
17	A"	117	106	0.00
18	A"	88	80	22.54

Unscaled Zero Point Vibrational Energy (zpe) 16597.2 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 15078.6 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 HF/6-311G**

A	B	C
4.72572	0.17202	0.16912

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.167	0.709	0.000
N2	-0.026	1.686	0.000
N3	-0.026	-1.596	0.000
H4	0.339	2.123	0.811
H5	0.339	2.123	-0.811
H6	-1.009	-1.451	0.000
H7	0.267	-2.068	-0.823
H8	0.267	-2.068	0.823

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9958	2.3135	1.6386	1.6386	2.4600	2.8985	2.8985
N2	0.9958		3.2822	0.9909	0.9909	3.2875	3.8546	3.8546
N3	2.3135	3.2822		3.8236	3.8236	0.9934	0.9927	0.9927
H4	1.6386	0.9909	3.8236		1.6226	3.9046	4.4987	4.1915
H5	1.6386	0.9909	3.8236	1.6226		3.9046	4.1915	4.4987
H6	2.4600	3.2875	0.9934	3.9046	3.9046		1.6387	1.6387
H7	2.8985	3.8546	0.9927	4.4987	4.1915	1.6387		1.6451
H8	2.8985	3.8546	0.9927	4.1915	4.4987	1.6387	1.6451

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	111.130	H1	N2	H5	111.130
H1	H3	N6	86.411	H1	H3	H7	116.694
H1	H3	H8	116.694	N2	H1	H3	163.975
H4	N2	H5	109.919	N6	H3	H7	111.192
N6	H3	H8	111.192	H7	H3	H8	111.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	H	0.210
2	N	-0.584
3	N	-0.584
4	H	0.187
5	H	0.187
6	H	0.210
7	H	0.187
8	H	0.187

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

	x	y	z	Total
	0.001	-0.003	0.000	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.456	3.823	0.000
y	3.823	-8.865	0.000
z	0.000	0.000	-12.149

Traceless
	x	y	z
x	-5.949	3.823	0.000
y	3.823	5.438	0.000
z	0.000	0.000	0.511

Polar
3z²-r²	1.022
x²-y²	-7.591
xy	3.823
xz	0.000
yz	0.000

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

	x	y	z
x	2.262	-0.051	0.000
y	-0.051	3.214	0.000
z	0.000	0.000	2.802

<r²> (average value of r²) Å²

<r²>	70.385
(<r²>)^1/2	8.390

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

using model chemistry: HF/6-311G**

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: HF/6-311G**

States and conformations

Conformer 1 ()

Conformer 2 ()

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