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/3-21G

	hartrees
Energy at 0K	-112.404847
Energy at 298.15K	-112.410988
HF Energy	-112.404847
Nuclear repulsion energy	41.763544

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3550	3404	0.00
2	A_g	3376	3236	0.00
3	A_g	1736	1664	0.00
4	A_g	1028	986	0.00
5	A_g	627	601	0.00
6	A_g	256	245	0.00
7	A_u	3587	3439	0.89
8	A_u	1772	1699	42.85
9	A_u	375	360	103.90
10	A_u	119	114	27.58
11	B_g	3586	3438	0.00
12	B_g	1753	1680	0.00
13	B_g	215	206	0.00
14	B_u	3553	3406	76.75
15	B_u	3397	3257	83.39
16	B_u	1706	1635	25.35
17	B_u	840	805	716.53
18	B_u	226	216	414.43

Unscaled Zero Point Vibrational Energy (zpe) 15850.4 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 15195.8 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 M06-2X/3-21G

A	B	C
4.58113	0.22198	0.21621

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.639	0.639	0.000
N2	0.000	1.439	0.000
N3	0.000	-1.439	0.000
H4	0.093	2.008	0.841
H5	0.093	2.008	-0.841
H6	-0.639	-0.639	0.000
H7	-0.093	-2.008	-0.841
H8	-0.093	-2.008	0.841

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0243	2.1743	1.6971	1.6971	1.8080	2.8724	2.8724
N2	1.0243		2.8784	1.0198	1.0198	2.1743	3.5495	3.5495
N3	2.1743	2.8784		3.5495	3.5495	1.0243	1.0198	1.0198
H4	1.6971	1.0198	3.5495		1.6828	2.8724	4.3580	4.0200
H5	1.6971	1.0198	3.5495	1.6828		2.8724	4.0200	4.3580
H6	1.8080	2.1743	1.0243	2.8724	2.8724		1.6971	1.6971
H7	2.8724	3.5495	1.0198	4.3580	4.0200	1.6971		1.6828
H8	2.8724	3.5495	1.0198	4.0200	4.3580	1.6971	1.6828

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	112.242	H1	N2	H5	112.242
H1	H3	N6	55.735	H1	H3	H7	124.045
H1	H3	H8	124.045	N2	H1	H3	124.265
H4	N2	H5	111.186	N6	H3	H7	112.242
N6	H3	H8	112.242	H7	H3	H8	111.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.303
2	N	-0.840
3	N	-0.840
4	H	0.269
5	H	0.269
6	H	0.303
7	H	0.269
8	H	0.269

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	-16.116	2.986	0.000
y	2.986	-8.524	0.000
z	0.000	0.000	-11.658

Traceless
	x	y	z
x	-6.025	2.986	0.000
y	2.986	5.363	0.000
z	0.000	0.000	0.662

Polar
3z²-r²	1.324
x²-y²	-7.592
xy	2.986
xz	0.000
yz	0.000

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

	x	y	z
x	1.050	-0.253	0.000
y	-0.253	3.104	0.000
z	0.000	0.000	2.417

<r²> (average value of r²) Å²

<r²>	57.181
(<r²>)^1/2	7.562

Conformer 2 ()

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-112.404847
Energy at 298.15K	-112.410995
HF Energy	-112.404847
Nuclear repulsion energy	41.760499

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3405	76.51
2	A'	3549	3402	0.22
3	A'	3396	3256	82.97
4	A'	3374	3235	0.00
5	A'	1737	1665	0.00
6	A'	1706	1636	25.18
7	A'	1029	987	0.01
8	A'	843	808	713.03
9	A'	628	602	0.01
10	A'	256	245	0.18
11	A'	226	217	415.15
12	A"	3585	3437	0.80
13	A"	3584	3436	0.05
14	A"	1772	1699	42.74
15	A"	1753	1681	0.00
16	A"	375	360	104.62
17	A"	215	207	0.00
18	A"	121	116	27.36

Unscaled Zero Point Vibrational Energy (zpe) 15851.0 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 15196.3 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/3-21G

A	B	C
4.58162	0.22194	0.21618

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.643	0.000
N2	-0.022	1.643	0.000
N3	-0.022	-1.568	0.000
H4	0.274	2.121	0.844
H5	0.274	2.121	-0.844
H6	-1.020	-1.377	0.000
H7	0.304	-2.017	-0.850
H8	0.304	-2.017	0.850

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0183	2.2194	1.7049	1.7049	2.3445	2.7961	2.7961
N2	1.0183		3.2113	1.0137	1.0137	3.1812	3.7720	3.7720
N3	2.2194	3.2113		3.7957	3.7957	1.0159	1.0155	1.0155
H4	1.7049	1.0137	3.7957		1.6875	3.8240	4.4714	4.1381
H5	1.7049	1.0137	3.7957	1.6875		3.8240	4.1381	4.4714
H6	2.3445	3.1812	1.0159	3.8240	3.8240		1.6986	1.6986
H7	2.7961	3.7720	1.0155	4.4714	4.1381	1.6986		1.7009
H8	2.7961	3.7720	1.0155	4.1381	4.4714	1.6986	1.7009

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	114.074	H1	N2	H5	114.074
H1	H3	N6	84.127	H1	H3	H7	114.388
H1	H3	H8	114.388	N2	H1	H3	164.230
H4	N2	H5	112.691	N6	H3	H7	113.475
N6	H3	H8	113.475	H7	H3	H8	113.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.303
2	N	-0.840
3	N	-0.840
4	H	0.269
5	H	0.269
6	H	0.303
7	H	0.268
8	H	0.268

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

	x	y	z	Total
	0.003	-0.010	0.000	0.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.115	3.006	0.000
y	3.006	-8.524	0.000
z	0.000	0.000	-11.662

Traceless
	x	y	z
x	-6.022	3.006	0.000
y	3.006	5.364	0.000
z	0.000	0.000	0.657

Polar
3z²-r²	1.315
x²-y²	-7.591
xy	3.006
xz	0.000
yz	0.000

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

	x	y	z
x	1.051	-0.251	0.000
y	-0.251	3.105	0.000
z	0.000	0.000	2.418

<r²> (average value of r²) Å²

<r²>	57.190
(<r²>)^1/2	7.562

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

using model chemistry: M06-2X/3-21G

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/3-21G

States and conformations

Conformer 1 ()

Conformer 2 ()

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