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/6-31G*

	hartrees
Energy at 0K	-112.949778
Energy at 298.15K	-112.955380
HF Energy	-112.949778
Counterpoise corrected energy	-56.470424
CP Energy at 298.15K	-56.475827
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.639783

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3466	3409	0.00
2	A_g	3332	3277	0.00
3	A_g	1694	1666	0.00
4	A_g	1158	1139	0.00
5	A_g	518	509	0.00
6	A_g	168	165	0.00
7	A_u	3492	3434	0.73
8	A_u	1710	1681	26.82
9	A_u	278	273	115.99
10	A_u	115	113	34.12
11	B_g	3491	3433	0.00
12	B_g	1697	1669	0.00
13	B_g	150	148	0.00
14	B_u	3466	3409	21.38
15	B_u	3336	3281	50.25
16	B_u	1660	1633	11.93
17	B_u	1128	1109	305.42
18	B_u	111	110	345.38

Unscaled Zero Point Vibrational Energy (zpe) 15483.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15228.4 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/6-31G*

A	B	C
4.53007	0.19890	0.19509

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.673	0.741	0.000
N2	0.000	1.521	0.000
N3	0.000	-1.521	0.000
H4	0.239	2.096	0.817
H5	0.239	2.096	-0.817
H6	-0.673	-0.741	0.000
H7	-0.239	-2.096	-0.817
H8	-0.239	-2.096	0.817

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0300	2.3601	1.6406	1.6406	2.0022	3.0903	3.0903
N2	1.0300		3.0420	1.0272	1.0272	2.3601	3.7160	3.7160
N3	2.3601	3.0420		3.7160	3.7160	1.0300	1.0272	1.0272
H4	1.6406	1.0272	3.7160		1.6335	3.0903	4.5248	4.2197
H5	1.6406	1.0272	3.7160	1.6335		3.0903	4.2197	4.5248
H6	2.0022	2.3601	1.0300	3.0903	3.0903		1.6406	1.6406
H7	3.0903	3.7160	1.0272	4.5248	4.2197	1.6406		1.6335
H8	3.0903	3.7160	1.0272	4.2197	4.5248	1.6406	1.6335

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	105.786	H1	N2	H5	105.786
H1	H3	N6	57.358	H1	H3	H7	127.095
H1	H3	H8	127.095	N2	H1	H3	122.642
H4	N2	H5	105.333	N6	H3	H7	105.786
N6	H3	H8	105.786	H7	H3	H8	105.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.325
2	N	-0.916
3	N	-0.916
4	H	0.295
5	H	0.295
6	H	0.325
7	H	0.295
8	H	0.295

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	-16.330	4.426	0.000
y	4.426	-9.328	0.000
z	0.000	0.000	-12.423

Traceless
	x	y	z
x	-5.454	4.426	0.000
y	4.426	5.049	0.000
z	0.000	0.000	0.406

Polar
3z²-r²	0.812
x²-y²	-7.002
xy	4.426
xz	0.000
yz	0.000

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

	x	y	z
x	1.887	0.064	0.000
y	0.064	3.759	0.000
z	0.000	0.000	2.832

<r²> (average value of r²) Å²

<r²>	62.794
(<r²>)^1/2	7.924

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-112.949778
Energy at 298.15K	-112.955386
HF Energy	-112.949778
Counterpoise corrected energy	-56.470424
CP Energy at 298.15K	-56.475827
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.637906

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3409	15.93
2	A'	3466	3409	5.50
3	A'	3336	3281	50.09
4	A'	3332	3277	0.10
5	A'	1694	1666	0.00
6	A'	1660	1633	11.94
7	A'	1157	1138	0.01
8	A'	1128	1109	305.54
9	A'	518	509	0.00
10	A'	167	165	0.00
11	A'	112	111	345.27
12	A"	3491	3434	0.72
13	A"	3491	3433	0.02
14	A"	1709	1681	26.83
15	A"	1697	1669	0.00
16	A"	278	273	115.91
17	A"	151	148	0.00
18	A"	116	114	34.17

Unscaled Zero Point Vibrational Energy (zpe) 15485.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15229.5 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 PBEPBEultrafine/6-31G*

A	B	C
4.53017	0.19887	0.19505

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.676	0.000
N2	-0.028	1.678	0.000
N3	-0.028	-1.586	0.000
H4	0.359	2.120	0.827
H5	0.359	2.120	-0.827
H6	-1.032	-1.428	0.000
H7	0.270	-2.068	-0.843
H8	0.270	-2.068	0.843

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0215	2.2698	1.6750	1.6750	2.4218	2.8718	2.8718
N2	1.0215		3.2636	1.0142	1.0142	3.2638	3.8511	3.8511
N3	2.2698	3.2636		3.8163	3.8163	1.0163	1.0157	1.0157
H4	1.6750	1.0142	3.8163		1.6538	3.8990	4.5092	4.1887
H5	1.6750	1.0142	3.8163	1.6538		3.8990	4.1887	4.5092
H6	2.4218	3.2638	1.0163	3.8990	3.8990		1.6778	1.6778
H7	2.8718	3.8511	1.0157	4.5092	4.1887	1.6778		1.6857
H8	2.8718	3.8511	1.0157	4.1887	4.5092	1.6778	1.6857

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	110.736	H1	N2	H5	110.736
H1	H3	N6	86.026	H1	H3	H7	116.589
H1	H3	H8	116.589	N2	H1	H3	163.921
H4	N2	H5	109.240	N6	H3	H7	111.318
N6	H3	H8	111.318	H7	H3	H8	112.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.325
2	N	-0.916
3	N	-0.916
4	H	0.295
5	H	0.295
6	H	0.325
7	H	0.295
8	H	0.295

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	-16.330	4.424	0.000
y	4.424	-9.325	0.000
z	0.000	0.000	-12.423

Traceless
	x	y	z
x	-5.456	4.424	0.000
y	4.424	5.052	0.000
z	0.000	0.000	0.405

Polar
3z²-r²	0.809
x²-y²	-7.005
xy	4.424
xz	0.000
yz	0.000

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

	x	y	z
x	1.887	0.064	0.000
y	0.064	3.760	0.000
z	0.000	0.000	2.832

<r²> (average value of r²) Å²

<r²>	62.802
(<r²>)^1/2	7.925

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

using model chemistry: PBEPBEultrafine/6-31G*

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/6-31G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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