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 PBEPBE/6-31G

	hartrees
Energy at 0K	-112.919609
Energy at 298.15K	-112.925274
HF Energy	-112.919609
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	41.089486

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3595	3545	0.00
2	A_g	3390	3343	0.00
3	A_g	1659	1636	0.00
4	A_g	889	877	0.00
5	A_g	503	496	0.00
6	A_g	183	181	0.00
7	A_u	3644	3594	3.25
8	A_u	1696	1672	59.17
9	A_u	316	312	75.22
10	A_u	137	135	34.20
11	B_g	3644	3594	0.00
12	B_g	1671	1648	0.00
13	B_g	196	194	0.00
14	B_u	3597	3547	78.06
15	B_u	3411	3364	98.78
16	B_u	1639	1616	47.57
17	B_u	665	656	911.39
18	B_u	146	144	311.71

Unscaled Zero Point Vibrational Energy (zpe) 15489.7 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15275.9 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 PBEPBE/6-31G

A	B	C
4.53120	0.20600	0.20081

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.636	0.698	0.000
N2	0.000	1.500	0.000
N3	0.000	-1.500	0.000
H4	0.027	2.057	0.851
H5	0.027	2.057	-0.851
H6	-0.636	-0.698	0.000
H7	-0.027	-2.057	-0.851
H8	-0.027	-2.057	0.851

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0230	2.2880	1.7147	1.7147	1.8891	2.9586	2.9586
N2	1.0230		2.9991	1.0173	1.0173	2.2880	3.6567	3.6567
N3	2.2880	2.9991		3.6567	3.6567	1.0230	1.0173	1.0173
H4	1.7147	1.0173	3.6567		1.7015	2.9586	4.4518	4.1138
H5	1.7147	1.0173	3.6567	1.7015		2.9586	4.1138	4.4518
H6	1.8891	2.2880	1.0230	2.9586	2.9586		1.7147	1.7147
H7	2.9586	3.6567	1.0173	4.4518	4.1138	1.7147		1.7015
H8	2.9586	3.6567	1.0173	4.1138	4.4518	1.7147	1.7015

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	114.367	H1	N2	H5	114.367
H1	H3	N6	54.580	H1	H3	H7	122.238
H1	H3	H8	122.238	N2	H1	H3	125.420
H4	N2	H5	113.496	N6	H3	H7	114.367
N6	H3	H8	114.367	H7	H3	H8	113.496

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.315
2	N	-0.884
3	N	-0.884
4	H	0.284
5	H	0.284
6	H	0.315
7	H	0.284
8	H	0.284

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	-16.919	2.181	0.000
y	2.181	-8.628	0.000
z	0.000	0.000	-11.676

Traceless
	x	y	z
x	-6.767	2.181	0.000
y	2.181	5.670	0.000
z	0.000	0.000	1.097

Polar
3z²-r²	2.194
x²-y²	-8.291
xy	2.181
xz	0.000
yz	0.000

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

	x	y	z
x	1.388	-0.168	0.000
y	-0.168	3.669	0.000
z	0.000	0.000	2.612

<r²> (average value of r²) Å²

<r²>	60.834
(<r²>)^1/2	7.800

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-112.919609
Energy at 298.15K	-112.925269
HF Energy	-112.919609
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	41.090902

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3548	72.61
2	A'	3595	3546	5.52
3	A'	3411	3364	98.83
4	A'	3391	3344	0.07
5	A'	1658	1635	0.00
6	A'	1638	1616	47.66
7	A'	889	877	0.01
8	A'	664	655	912.80
9	A'	502	495	0.02
10	A'	183	181	0.00
11	A'	145	143	311.26
12	A"	3645	3595	2.47
13	A"	3644	3594	0.82
14	A"	1696	1672	59.23
15	A"	1671	1648	0.00
16	A"	316	311	75.00
17	A"	196	193	0.00
18	A"	136	134	34.21

Unscaled Zero Point Vibrational Energy (zpe) 15488.5 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15274.8 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 PBEPBE/6-31G

A	B	C
4.53138	0.20601	0.20082

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.176	0.654	0.000
N2	-0.019	1.658	0.000
N3	-0.019	-1.588	0.000
H4	0.239	2.149	0.850
H5	0.239	2.149	-0.850
H6	-1.016	-1.385	0.000
H7	0.316	-2.028	-0.854
H8	0.316	-2.028	0.854

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0222	2.2507	1.7212	1.7212	2.3618	2.8179	2.8179
N2	1.0222		3.2458	1.0155	1.0155	3.2019	3.7977	3.7977
N3	2.2507	3.2458		3.8416	3.8416	1.0171	1.0167	1.0167
H4	1.7212	1.0155	3.8416		1.7007	3.8457	4.5118	4.1777
H5	1.7212	1.0155	3.8416	1.7007		3.8457	4.1777	4.5118
H6	2.3618	3.2019	1.0171	3.8457	3.8457		1.7070	1.7070
H7	2.8179	3.7977	1.0167	4.5118	4.1777	1.7070		1.7071
H8	2.8179	3.7977	1.0167	4.1777	4.5118	1.7070	1.7071

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	115.274	H1	N2	H5	115.274
H1	H3	N6	83.456	H1	H3	H7	113.721
H1	H3	H8	113.721	N2	H1	H3	164.057
H4	N2	H5	113.731	N6	H3	H7	114.127
N6	H3	H8	114.127	H7	H3	H8	114.171

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.315
2	N	-0.884
3	N	-0.884
4	H	0.284
5	H	0.284
6	H	0.315
7	H	0.284
8	H	0.284

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

	x	y	z	Total
	0.004	-0.002	0.000	0.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.919	2.175	0.000
y	2.175	-8.630	0.000
z	0.000	0.000	-11.674

Traceless
	x	y	z
x	-6.767	2.175	0.000
y	2.175	5.667	0.000
z	0.000	0.000	1.100

Polar
3z²-r²	2.201
x²-y²	-8.289
xy	2.175
xz	0.000
yz	0.000

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

	x	y	z
x	1.387	-0.168	0.000
y	-0.168	3.668	0.000
z	0.000	0.000	2.612

<r²> (average value of r²) Å²

<r²>	60.831
(<r²>)^1/2	7.799

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

Conformer 1 ()

Conformer 2 ()

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