CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no
1	2	no

Conformer 1 ()

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Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-113.051986
Energy at 298.15K	-113.057678
HF Energy	-113.051986
Nuclear repulsion energy	40.928823

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3624	3444	0.00
2	A_g	3488	3315	0.00
3	A_g	1694	1610	0.00
4	A_g	1127	1071	0.00
5	A_g	500	475	0.00
6	A_g	180	171	0.00
7	A_u	3651	3470	1.38
8	A_u	1712	1628	32.11
9	A_u	270	257	118.92
10	A_u	117	111	26.01
11	B_g	3650	3469	0.00
12	B_g	1700	1616	0.00
13	B_g	144	137	0.00
14	B_u	3625	3445	32.71
15	B_u	3495	3321	30.19
16	B_u	1668	1585	18.64
17	B_u	1104	1049	382.33
18	B_u	171	162	312.50

Unscaled Zero Point Vibrational Energy (zpe) 15959.2 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15167.7 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 M06-2X/6-31G**

A	B	C
4.60904	0.20005	0.19617

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.676	0.756	0.000
N2	0.000	1.517	0.000
N3	0.000	-1.517	0.000
H4	0.203	2.091	0.812
H5	0.203	2.091	-0.812
H6	-0.676	-0.756	0.000
H7	-0.203	-2.091	-0.812
H8	-0.203	-2.091	0.812

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0178	2.3710	1.6328	1.6328	2.0287	3.0880	3.0880
N2	1.0178		3.0330	1.0153	1.0153	2.3710	3.7031	3.7031
N3	2.3710	3.0330		3.7031	3.7031	1.0178	1.0153	1.0153
H4	1.6328	1.0153	3.7031		1.6250	3.0880	4.5042	4.2008
H5	1.6328	1.0153	3.7031	1.6250		3.0880	4.2008	4.5042
H6	2.0287	2.3710	1.0178	3.0880	3.0880		1.6328	1.6328
H7	3.0880	3.7031	1.0153	4.5042	4.2008	1.6328		1.6250
H8	3.0880	3.7031	1.0153	4.2008	4.5042	1.6328	1.6250

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	106.858	H1	N2	H5	106.858
H1	H3	N6	58.222	H1	H3	H7	126.790
H1	H3	H8	126.790	N2	H1	H3	121.778
H4	N2	H5	106.313	N6	H3	H7	106.858
N6	H3	H8	106.858	H7	H3	H8	106.313

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.287
2	N	-0.804
3	N	-0.804
4	H	0.259
5	H	0.259
6	H	0.287
7	H	0.259
8	H	0.259

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	-16.238	4.018	0.000
y	4.018	-9.139	0.000
z	0.000	0.000	-12.270

Traceless
	x	y	z
x	-5.534	4.018	0.000
y	4.018	5.115	0.000
z	0.000	0.000	0.419

Polar
3z²-r²	0.837
x²-y²	-7.099
xy	4.018
xz	0.000
yz	0.000

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

	x	y	z
x	1.874	-0.075	0.000
y	-0.075	3.434	0.000
z	0.000	0.000	2.816

<r²> (average value of r²) Å²

<r²>	62.381
(<r²>)^1/2	7.898

Conformer 2 ()

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Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-113.051986
Energy at 298.15K	-113.057673
HF Energy	-113.051986
Nuclear repulsion energy	40.929623

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3445	32.47
2	A'	3624	3444	0.11
3	A'	3495	3321	30.31
4	A'	3488	3315	0.00
5	A'	1694	1610	0.00
6	A'	1668	1585	18.60
7	A'	1128	1072	0.00
8	A'	1104	1050	381.96
9	A'	499	475	0.00
10	A'	180	171	0.03
11	A'	170	161	312.73
12	A"	3651	3470	1.34
13	A"	3650	3469	0.04
14	A"	1713	1628	32.09
15	A"	1700	1616	0.00
16	A"	270	256	119.23
17	A"	143	136	0.00
18	A"	116	110	25.78

Unscaled Zero Point Vibrational Energy (zpe) 15957.9 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15166.4 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 M06-2X/6-31G**

A	B	C
4.60947	0.20005	0.19617

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.682	0.000
N2	-0.027	1.673	0.000
N3	-0.027	-1.583	0.000
H4	0.349	2.114	0.820
H5	0.349	2.114	-0.820
H6	-1.022	-1.425	0.000
H7	0.269	-2.059	-0.835
H8	0.269	-2.059	0.835

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0101	2.2738	1.6597	1.6597	2.4208	2.8676	2.8676
N2	1.0101		3.2562	1.0042	1.0042	3.2543	3.8361	3.8361
N3	2.2738	3.2562		3.8055	3.8055	1.0068	1.0059	1.0059
H4	1.6597	1.0042	3.8055		1.6405	3.8830	4.4901	4.1739
H5	1.6597	1.0042	3.8055	1.6405		3.8830	4.1739	4.4901
H6	2.4208	3.2543	1.0068	3.8830	3.8830		1.6628	1.6628
H7	2.8676	3.8361	1.0059	4.4901	4.1739	1.6628		1.6700
H8	2.8676	3.8361	1.0059	4.1739	4.4901	1.6628	1.6700

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	110.971	H1	N2	H5	110.971
H1	H3	N6	85.947	H1	H3	H7	116.501
H1	H3	H8	116.501	N2	H1	H3	163.850
H4	N2	H5	109.538	N6	H3	H7	111.409
N6	H3	H8	111.409	H7	H3	H8	112.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.287
2	N	-0.804
3	N	-0.804
4	H	0.259
5	H	0.259
6	H	0.287
7	H	0.259
8	H	0.259

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	-16.239	4.025	0.000
y	4.025	-9.145	0.000
z	0.000	0.000	-12.270

Traceless
	x	y	z
x	-5.531	4.025	0.000
y	4.025	5.109	0.000
z	0.000	0.000	0.422

Polar
3z²-r²	0.844
x²-y²	-7.094
xy	4.025
xz	0.000
yz	0.000

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

	x	y	z
x	1.874	-0.074	0.000
y	-0.074	3.434	0.000
z	0.000	0.000	2.816

<r²> (average value of r²) Å²

<r²>	62.380
(<r²>)^1/2	7.898

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

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

Conformer 1 ()

Conformer 2 ()

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