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 B3LYP/6-31+G**

	hartrees
Energy at 0K	-113.138980
Energy at 298.15K
HF Energy	-113.138980
Counterpoise corrected energy	-56.566983
CP Energy at 298.15K	-56.572191
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.210944

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3604	3475	0.00
2	A_g	3465	3341	0.00
3	A_g	1680	1619	0.00
4	A_g	1061	1023	0.00
5	A_g	453	437	0.00
6	A_g	137	133	0.00
7	A_u	3620	3491	7.18
8	A_u	1695	1635	49.19
9	A_u	243	235	106.60
10	A_u	99	96	26.09
11	B_g	3620	3490	0.00
12	B_g	1680	1620	0.00
13	B_g	122	118	0.00
14	B_u	3604	3475	42.84
15	B_u	3468	3344	28.88
16	B_u	1661	1601	37.49
17	B_u	1027	990	481.73
18	B_u	91i	87i	246.56

Unscaled Zero Point Vibrational Energy (zpe) 15574.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15017.2 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 B3LYP/6-31+G**

A	B	C
4.54957	0.18548	0.18203

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.692	0.831	0.000
N2	0.000	1.577	0.000
N3	0.000	-1.577	0.000
H4	0.156	2.157	0.820
H5	0.156	2.157	-0.820
H6	-0.692	-0.831	0.000
H7	-0.156	-2.157	-0.820
H8	-0.156	-2.157	0.820

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0183	2.5054	1.6488	1.6488	2.1623	3.2117	3.2117
N2	1.0183		3.1548	1.0162	1.0162	2.5054	3.8262	3.8262
N3	2.5054	3.1548		3.8262	3.8262	1.0183	1.0162	1.0162
H4	1.6488	1.0162	3.8262		1.6407	3.2117	4.6251	4.3244
H5	1.6488	1.0162	3.8262	1.6407		3.2117	4.3244	4.6251
H6	2.1623	2.5054	1.0183	3.2117	3.2117		1.6488	1.6488
H7	3.2117	3.8262	1.0162	4.6251	4.3244	1.6488		1.6407
H8	3.2117	3.8262	1.0162	4.3244	4.6251	1.6488	1.6407

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	108.281	H1	N2	H5	108.281
H1	H3	N6	58.858	H1	H3	H7	126.167
H1	H3	H8	126.167	N2	H1	H3	121.142
H4	N2	H5	107.654	N6	H3	H7	108.281
N6	H3	H8	108.281	H7	H3	H8	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.329
2	N	-0.912
3	N	-0.912
4	H	0.291
5	H	0.291
6	H	0.329
7	H	0.291
8	H	0.291

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	-17.964	3.281	0.000
y	3.281	-9.811	0.000
z	0.000	0.000	-12.695

Traceless
	x	y	z
x	-6.711	3.281	0.000
y	3.281	5.518	0.000
z	0.000	0.000	1.193

Polar
3z²-r²	2.386
x²-y²	-8.153
xy	3.281
xz	0.000
yz	0.000

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

	x	y	z
x	3.483	0.320	0.000
y	0.320	3.920	0.000
z	0.000	0.000	3.000

<r²> (average value of r²) Å²

<r²>	66.990
(<r²>)^1/2	8.185

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-113.139737
Energy at 298.15K
HF Energy	-113.139737
Counterpoise corrected energy	-56.566983
CP Energy at 298.15K	-56.572191
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.773227

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3489	7.91
2	A'	3573	3446	67.07
3	A'	3481	3357	1.84
4	A'	3425	3302	128.86
5	A'	1676	1616	25.75
6	A'	1667	1607	19.59
7	A'	1060	1022	176.79
8	A'	1052	1014	241.45
9	A'	425	410	71.92
10	A'	154	149	36.72
11	A'	130	125	50.62
12	A"	3619	3489	7.26
13	A"	3618	3489	0.12
14	A"	1711	1649	22.37
15	A"	1674	1614	28.58
16	A"	296	285	59.68
17	A"	142	137	34.92
18	A"	30i	29i	21.48

Unscaled Zero Point Vibrational Energy (zpe) 15645.9 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15085.8 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 B3LYP/6-31+G**

A	B	C
3.85929	0.17699	0.17506

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.688	0.000
N2	-0.026	1.682	0.000
N3	-0.026	-1.595	0.000
H4	0.324	2.136	0.828
H5	0.324	2.136	-0.828
H6	-1.024	-1.443	0.000
H7	0.282	-2.065	-0.838
H8	0.282	-2.065	0.838

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0136	2.2906	1.6759	1.6759	2.4423	2.8790	2.8790
N2	1.0136		3.2767	1.0075	1.0075	3.2805	3.8515	3.8515
N3	2.2906	3.2767		3.8377	3.8377	1.0097	1.0088	1.0088
H4	1.6759	1.0075	3.8377		1.6569	3.9132	4.5195	4.2010
H5	1.6759	1.0075	3.8377	1.6569		3.9132	4.2010	4.5195
H6	2.4423	3.2805	1.0097	3.9132	3.9132		1.6715	1.6715
H7	2.8790	3.8515	1.0088	4.5195	4.2010	1.6715		1.6758
H8	2.8790	3.8515	1.0088	4.2010	4.5195	1.6715	1.6758

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	112.034	H1	N2	H5	112.034
H1	H3	N6	86.263	H1	H3	H7	115.981
H1	H3	H8	115.981	N2	H1	H3	163.941
H4	N2	H5	110.636	N6	H3	H7	111.811
N6	H3	H8	111.811	H7	H3	H8	112.326

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.363
2	N	-0.902
3	N	-0.938
4	H	0.279
5	H	0.279
6	H	0.314
7	H	0.302
8	H	0.302

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

	x	y	z	Total
	1.183	-2.557	0.000	2.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.032	3.701	0.000
y	3.701	-12.416	0.000
z	0.000	0.000	-12.744

Traceless
	x	y	z
x	-3.452	3.701	0.000
y	3.701	1.973	0.000
z	0.000	0.000	1.479

Polar
3z²-r²	2.959
x²-y²	-3.616
xy	3.701
xz	0.000
yz	0.000

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

	x	y	z
x	3.406	0.044	0.000
y	0.044	4.133	0.000
z	0.000	0.000	3.049

<r²> (average value of r²) Å²

<r²>	69.657
(<r²>)^1/2	8.346

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

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

Conformer 1 ()

Conformer 2 ()

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