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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-112.969120
Energy at 298.15K	-112.974671
HF Energy	-112.969120
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.661671

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3489	3441	0.00
2	A_g	3356	3310	0.00
3	A_g	1658	1635	0.00
4	A_g	1110	1095	0.00
5	A_g	498	491	0.00
6	A_g	166	164	0.00
7	A_u	3516	3468	0.40
8	A_u	1674	1651	22.40
9	A_u	268	264	107.10
10	A_u	112	110	31.98
11	B_g	3515	3467	0.00
12	B_g	1663	1640	0.00
13	B_g	151	149	0.00
14	B_u	3490	3442	22.51
15	B_u	3361	3315	53.68
16	B_u	1625	1603	9.58
17	B_u	1087	1072	286.43
18	B_u	103	102	331.49

Unscaled Zero Point Vibrational Energy (zpe) 15420.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15209.2 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 PBEPBE/6-31G**

A	B	C
4.54557	0.19856	0.19478

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.673	0.745	0.000
N2	0.000	1.522	0.000
N3	0.000	-1.522	0.000
H4	0.238	2.097	0.815
H5	0.238	2.097	-0.815
H6	-0.673	-0.745	0.000
H7	-0.238	-2.097	-0.815
H8	-0.238	-2.097	0.815

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0284	2.3648	1.6378	1.6378	2.0072	3.0937	3.0937
N2	1.0284		3.0448	1.0254	1.0254	2.3648	3.7179	3.7179
N3	2.3648	3.0448		3.7179	3.7179	1.0284	1.0254	1.0254
H4	1.6378	1.0254	3.7179		1.6299	3.0937	4.5253	4.2216
H5	1.6378	1.0254	3.7179	1.6299		3.0937	4.2216	4.5253
H6	2.0072	2.3648	1.0284	3.0937	3.0937		1.6378	1.6378
H7	3.0937	3.7179	1.0254	4.5253	4.2216	1.6378		1.6299
H8	3.0937	3.7179	1.0254	4.2216	4.5253	1.6378	1.6299

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	105.774	H1	N2	H5	105.774
H1	H3	N6	57.396	H1	H3	H7	127.129
H1	H3	H8	127.129	N2	H1	H3	122.604
H4	N2	H5	105.265	N6	H3	H7	105.774
N6	H3	H8	105.774	H7	H3	H8	105.265

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.264
2	N	-0.745
3	N	-0.745
4	H	0.240
5	H	0.240
6	H	0.264
7	H	0.240
8	H	0.240

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	-16.241	4.247	0.000
y	4.247	-9.422	0.000
z	0.000	0.000	-12.436

Traceless
	x	y	z
x	-5.312	4.247	0.000
y	4.247	4.916	0.000
z	0.000	0.000	0.396

Polar
3z²-r²	0.791
x²-y²	-6.819
xy	4.247
xz	0.000
yz	0.000

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

	x	y	z
x	1.980	0.069	0.000
y	0.069	3.838	0.000
z	0.000	0.000	2.901

<r²> (average value of r²) Å²

<r²>	62.872
(<r²>)^1/2	7.929

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-112.969120
Energy at 298.15K	-112.974665
HF Energy	-112.969120
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.675880

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3442	20.22
2	A'	3489	3441	2.15
3	A'	3361	3315	54.23
4	A'	3356	3310	0.11
5	A'	1658	1635	0.00
6	A'	1625	1602	9.55
7	A'	1111	1095	0.02
8	A'	1088	1073	286.35
9	A'	498	491	0.00
10	A'	167	165	0.00
11	A'	103	102	331.97
12	A"	3517	3468	0.39
13	A"	3516	3468	0.01
14	A"	1674	1651	22.38
15	A"	1663	1640	0.00
16	A"	268	264	106.89
17	A"	149	147	0.00
18	A"	109	108	32.15

Unscaled Zero Point Vibrational Energy (zpe) 15419.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15208.5 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 PBEPBE/6-31G**

A	B	C
4.54573	0.19885	0.19507

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

Geometric Data calculated at PBEPBE/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	1.676	0.000
N3	-0.028	-1.585	0.000
H4	0.353	2.120	0.826
H5	0.353	2.120	-0.826
H6	-1.030	-1.426	0.000
H7	0.272	-2.064	-0.842
H8	0.272	-2.064	0.842

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0198	2.2695	1.6744	1.6744	2.4192	2.8676	2.8676
N2	1.0198		3.2616	1.0122	1.0122	3.2600	3.8453	3.8453
N3	2.2695	3.2616		3.8157	3.8157	1.0144	1.0137	1.0137
H4	1.6744	1.0122	3.8157		1.6521	3.8950	4.5049	4.1848
H5	1.6744	1.0122	3.8157	1.6521		3.8950	4.1848	4.5049
H6	2.4192	3.2600	1.0144	3.8950	3.8950		1.6764	1.6764
H7	2.8676	3.8453	1.0137	4.5049	4.1848	1.6764		1.6838
H8	2.8676	3.8453	1.0137	4.1848	4.5049	1.6764	1.6838

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	110.973	H1	N2	H5	110.973
H1	H3	N6	85.926	H1	H3	H7	116.388
H1	H3	H8	116.388	N2	H1	H3	163.933
H4	N2	H5	109.379	N6	H3	H7	111.500
N6	H3	H8	111.500	H7	H3	H8	112.298

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.264
2	N	-0.745
3	N	-0.745
4	H	0.240
5	H	0.240
6	H	0.264
7	H	0.240
8	H	0.240

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	0.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.241	4.247	0.000
y	4.247	-9.432	0.000
z	0.000	0.000	-12.436

Traceless
	x	y	z
x	-5.307	4.247	0.000
y	4.247	4.906	0.000
z	0.000	0.000	0.401

Polar
3z²-r²	0.802
x²-y²	-6.809
xy	4.247
xz	0.000
yz	0.000

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

	x	y	z
x	1.980	0.070	0.000
y	0.070	3.839	0.000
z	0.000	0.000	2.901

<r²> (average value of r²) Å²

<r²>	62.797
(<r²>)^1/2	7.924

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

Conformer 1 ()

Conformer 2 ()

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