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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-113.103299
Energy at 298.15K	-113.108831
HF Energy	-113.103299
Counterpoise corrected energy	-113.101392
CP Energy at 298.15K	-113.106744
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.509824

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3560	3410	0.00
2	A_g	3430	3286	0.00
3	A_g	1734	1661	0.00
4	A_g	1172	1123	0.00
5	A_g	498	477	0.00
6	A_g	158	151	0.00
7	A_u	3569	3419	0.42
8	A_u	1750	1676	29.62
9	A_u	265	254	120.92
10	A_u	111	107	31.34
11	B_g	3569	3419	0.00
12	B_g	1737	1664	0.00
13	B_g	145	139	0.00
14	B_u	3559	3409	20.95
15	B_u	3432	3288	28.09
16	B_u	1706	1634	15.39
17	B_u	1144	1096	346.03
18	B_u	102	97	325.45

Unscaled Zero Point Vibrational Energy (zpe) 15819.7 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15155.2 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 B3LYPultrafine/6-31G*

A	B	C
4.60320	0.19208	0.18848

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.666	0.776	0.000
N2	0.000	1.550	0.000
N3	0.000	-1.550	0.000
H4	0.223	2.122	0.814
H5	0.223	2.122	-0.814
H6	-0.666	-0.776	0.000
H7	-0.223	-2.122	-0.814
H8	-0.223	-2.122	0.814

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0207	2.4198	1.6337	1.6337	2.0450	3.1388	3.1388
N2	1.0207		3.1004	1.0194	1.0194	2.4198	3.7679	3.7679
N3	2.4198	3.1004		3.7679	3.7679	1.0207	1.0194	1.0194
H4	1.6337	1.0194	3.7679		1.6278	3.1388	4.5673	4.2673
H5	1.6337	1.0194	3.7679	1.6278		3.1388	4.2673	4.5673
H6	2.0450	2.4198	1.0207	3.1388	3.1388		1.6337	1.6337
H7	3.1388	3.7679	1.0194	4.5673	4.2673	1.6337		1.6278
H8	3.1388	3.7679	1.0194	4.2673	4.5673	1.6337	1.6278

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	106.416	H1	N2	H5	106.416
H1	H3	N6	56.657	H1	H3	H7	126.832
H1	H3	H8	126.832	N2	H1	H3	123.343
H4	N2	H5	105.960	N6	H3	H7	106.416
N6	H3	H8	106.416	H7	H3	H8	105.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.327
2	N	-0.917
3	N	-0.917
4	H	0.295
5	H	0.295
6	H	0.327
7	H	0.295
8	H	0.295

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	-16.294	4.395	0.000
y	4.395	-9.191	0.000
z	0.000	0.000	-12.334

Traceless
	x	y	z
x	-5.531	4.395	0.000
y	4.395	5.123	0.000
z	0.000	0.000	0.408

Polar
3z²-r²	0.816
x²-y²	-7.103
xy	4.395
xz	0.000
yz	0.000

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

	x	y	z
x	1.790	-0.022	0.000
y	-0.022	3.498	0.000
z	0.000	0.000	2.774

<r²> (average value of r²) Å²

<r²>	64.468
(<r²>)^1/2	8.029

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-113.103299
Energy at 298.15K	-113.108828
HF Energy	-113.103299
Counterpoise corrected energy	-113.101392
CP Energy at 298.15K	-113.106744
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.509984

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3410	0.03
2	A'	3559	3409	20.81
3	A'	3432	3288	28.17
4	A'	3430	3286	0.00
5	A'	1734	1661	0.00
6	A'	1706	1634	15.40
7	A'	1172	1123	0.00
8	A'	1144	1096	346.13
9	A'	497	477	0.00
10	A'	158	151	0.00
11	A'	102	97	325.42
12	A"	3570	3420	0.42
13	A"	3569	3419	0.00
14	A"	1750	1676	29.63
15	A"	1737	1665	0.00
16	A"	265	254	120.65
17	A"	145	139	0.00
18	A"	110	106	31.58

Unscaled Zero Point Vibrational Energy (zpe) 15818.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15154.5 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 B3LYPultrafine/6-31G*

A	B	C
4.60292	0.19208	0.18848

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.685	0.000
N2	-0.028	1.680	0.000
N3	-0.028	-1.588	0.000
H4	0.357	2.119	0.822
H5	0.357	2.119	-0.822
H6	-1.026	-1.434	0.000
H7	0.268	-2.068	-0.837
H8	0.268	-2.068	0.837

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0141	2.2812	1.6631	1.6631	2.4319	2.8795	2.8795
N2	1.0141		3.2679	1.0078	1.0078	3.2699	3.8520	3.8520
N3	2.2812	3.2679		3.8158	3.8158	1.0098	1.0094	1.0094
H4	1.6631	1.0078	3.8158		1.6433	3.8997	4.5043	4.1878
H5	1.6631	1.0078	3.8158	1.6433		3.8997	4.1878	4.5043
H6	2.4319	3.2699	1.0098	3.8997	3.8997		1.6663	1.6663
H7	2.8795	3.8520	1.0094	4.5043	4.1878	1.6663		1.6742
H8	2.8795	3.8520	1.0094	4.1878	4.5043	1.6663	1.6742

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	110.682	H1	N2	H5	110.682
H1	H3	N6	86.146	H1	H3	H7	116.688
H1	H3	H8	116.688	N2	H1	H3	163.967
H4	N2	H5	109.226	N6	H3	H7	111.218
N6	H3	H8	111.218	H7	H3	H8	112.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.327
2	N	-0.917
3	N	-0.917
4	H	0.295
5	H	0.295
6	H	0.327
7	H	0.295
8	H	0.295

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.293	4.394	0.000
y	4.394	-9.191	0.000
z	0.000	0.000	-12.333

Traceless
	x	y	z
x	-5.531	4.394	0.000
y	4.394	5.123	0.000
z	0.000	0.000	0.409

Polar
3z²-r²	0.817
x²-y²	-7.103
xy	4.394
xz	0.000
yz	0.000

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

	x	y	z
x	1.791	-0.022	0.000
y	-0.022	3.498	0.000
z	0.000	0.000	2.774

<r²> (average value of r²) Å²

<r²>	64.467
(<r²>)^1/2	8.029

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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