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 B3LYP/6-311G*

	hartrees
Energy at 0K	-113.142591
Energy at 298.15K	-113.148161
HF Energy	-113.142591
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.697940

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3574	3453	0.00
2	A_g	3454	3337	0.00
3	A_g	1753	1694	0.00
4	A_g	1166	1127	0.00
5	A_g	515	498	0.00
6	A_g	160	155	0.00
7	A_u	3587	3466	1.27
8	A_u	1774	1715	48.45
9	A_u	266	257	106.56
10	A_u	110	106	31.54
11	B_g	3586	3465	0.00
12	B_g	1759	1700	0.00
13	B_g	138	133	0.00
14	B_u	3572	3452	13.39
15	B_u	3456	3340	27.30
16	B_u	1727	1668	32.43
17	B_u	1134	1096	428.94
18	B_u	115	111	304.26

Unscaled Zero Point Vibrational Energy (zpe) 15923.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15386.8 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/6-311G*

A	B	C
4.60566	0.19471	0.19096

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.674	0.778	0.000
N2	0.000	1.539	0.000
N3	0.000	-1.539	0.000
H4	0.192	2.112	0.815
H5	0.192	2.112	-0.815
H6	-0.674	-0.778	0.000
H7	-0.192	-2.112	-0.815
H8	-0.192	-2.112	0.815

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0167	2.4131	1.6358	1.6358	2.0595	3.1252	3.1252
N2	1.0167		3.0776	1.0149	1.0149	2.4131	3.7454	3.7454
N3	2.4131	3.0776		3.7454	3.7454	1.0167	1.0149	1.0149
H4	1.6358	1.0149	3.7454		1.6307	3.1252	4.5436	4.2408
H5	1.6358	1.0149	3.7454	1.6307		3.1252	4.2408	4.5436
H6	2.0595	2.4131	1.0167	3.1252	3.1252		1.6358	1.6358
H7	3.1252	3.7454	1.0149	4.5436	4.2408	1.6358		1.6307
H8	3.1252	3.7454	1.0149	4.2408	4.5436	1.6358	1.6307

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	107.254	H1	N2	H5	107.254
H1	H3	N6	57.793	H1	H3	H7	126.509
H1	H3	H8	126.509	N2	H1	H3	122.207
H4	N2	H5	106.911	N6	H3	H7	107.254
N6	H3	H8	107.254	H7	H3	H8	106.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.345
2	N	-0.982
3	N	-0.982
4	H	0.318
5	H	0.318
6	H	0.345
7	H	0.318
8	H	0.318

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	-16.961	3.806	0.000
y	3.806	-9.197	0.000
z	0.000	0.000	-12.437

Traceless
	x	y	z
x	-6.144	3.806	0.000
y	3.806	5.502	0.000
z	0.000	0.000	0.642

Polar
3z²-r²	1.283
x²-y²	-7.764
xy	3.806
xz	0.000
yz	0.000

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

	x	y	z
x	2.341	0.101	0.000
y	0.101	3.653	0.000
z	0.000	0.000	2.855

<r²> (average value of r²) Å²

<r²>	63.951
(<r²>)^1/2	7.997

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-113.142591
Energy at 298.15K	-113.148156
HF Energy	-113.142591
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.699957

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3453	0.04
2	A'	3572	3452	13.35
3	A'	3457	3340	27.33
4	A'	3454	3338	0.02
5	A'	1753	1694	0.00
6	A'	1726	1668	32.43
7	A'	1167	1127	0.00
8	A'	1134	1096	428.96
9	A'	515	498	0.00
10	A'	160	155	0.00
11	A'	114	111	304.32
12	A"	3587	3466	1.26
13	A"	3586	3466	0.01
14	A"	1774	1715	48.44
15	A"	1759	1700	0.00
16	A"	265	256	106.53
17	A"	137	132	0.00
18	A"	109	105	31.55

Unscaled Zero Point Vibrational Energy (zpe) 15922.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15386.0 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/6-311G*

A	B	C
4.60588	0.19474	0.19099

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.683	0.000
N2	-0.027	1.674	0.000
N3	-0.027	-1.584	0.000
H4	0.348	2.115	0.821
H5	0.348	2.115	-0.821
H6	-1.022	-1.428	0.000
H7	0.270	-2.059	-0.835
H8	0.270	-2.059	0.835

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0102	2.2750	1.6604	1.6604	2.4240	2.8682	2.8682
N2	1.0102		3.2575	1.0048	1.0048	3.2578	3.8368	3.8368
N3	2.2750	3.2575		3.8071	3.8071	1.0069	1.0062	1.0062
H4	1.6604	1.0048	3.8071		1.6426	3.8865	4.4913	4.1746
H5	1.6604	1.0048	3.8071	1.6426		3.8865	4.1746	4.4913
H6	2.4240	3.2578	1.0069	3.8865	3.8865		1.6631	1.6631
H7	2.8682	3.8368	1.0062	4.4913	4.1746	1.6631		1.6708
H8	2.8682	3.8368	1.0062	4.1746	4.4913	1.6631	1.6708

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	110.977	H1	N2	H5	110.977
H1	H3	N6	86.076	H1	H3	H7	116.439
H1	H3	H8	116.439	N2	H1	H3	163.852
H4	N2	H5	109.650	N6	H3	H7	111.409
N6	H3	H8	111.409	H7	H3	H8	112.248

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.345
2	N	-0.982
3	N	-0.982
4	H	0.318
5	H	0.318
6	H	0.345
7	H	0.318
8	H	0.318

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

	x	y	z	Total
	0.001	-0.002	0.000	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.961	3.807	0.000
y	3.807	-9.199	0.000
z	0.000	0.000	-12.437

Traceless
	x	y	z
x	-6.143	3.807	0.000
y	3.807	5.500	0.000
z	0.000	0.000	0.643

Polar
3z²-r²	1.286
x²-y²	-7.762
xy	3.807
xz	0.000
yz	0.000

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

	x	y	z
x	2.341	0.101	0.000
y	0.101	3.653	0.000
z	0.000	0.000	2.855

<r²> (average value of r²) Å²

<r²>	63.942
(<r²>)^1/2	7.996

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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