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(2df,p)

	hartrees
Energy at 0K	-112.973211
Energy at 298.15K	-112.978663
HF Energy	-112.973211
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.472545

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3481	3446	0.00
2	A_g	3359	3325	0.00
3	A_g	1647	1630	0.00
4	A_g	1109	1097	0.00
5	A_g	466	462	0.00
6	A_g	160	158	0.00
7	A_u	3504	3468	0.15
8	A_u	1658	1641	19.79
9	A_u	247	244	77.99
10	A_u	111	110	28.19
11	B_g	3504	3468	0.00
12	B_g	1651	1634	0.00
13	B_g	153	151	0.00
14	B_u	3481	3445	26.36
15	B_u	3363	3328	41.38
16	B_u	1617	1601	9.65
17	B_u	1096	1085	251.21
18	B_u	78	77	270.20

Unscaled Zero Point Vibrational Energy (zpe) 15342.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15184.5 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 PBEPBE/6-31G(2df,p)

A	B	C
4.52968	0.19433	0.19080

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.684	0.772	0.000
N2	0.000	1.539	0.000
N3	0.000	-1.539	0.000
H4	0.238	2.116	0.813
H5	0.238	2.116	-0.813
H6	-0.684	-0.772	0.000
H7	-0.238	-2.116	-0.813
H8	-0.238	-2.116	0.813

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0277	2.4101	1.6329	1.6329	2.0633	3.1389	3.1389
N2	1.0277		3.0778	1.0249	1.0249	2.4101	3.7518	3.7518
N3	2.4101	3.0778		3.7518	3.7518	1.0277	1.0249	1.0249
H4	1.6329	1.0249	3.7518		1.6255	3.1389	4.5586	4.2590
H5	1.6329	1.0249	3.7518	1.6255		3.1389	4.2590	4.5586
H6	2.0633	2.4101	1.0277	3.1389	3.1389		1.6329	1.6329
H7	3.1389	3.7518	1.0249	4.5586	4.2590	1.6329		1.6255
H8	3.1389	3.7518	1.0249	4.2590	4.5586	1.6329	1.6255

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	105.404	H1	N2	H5	105.404
H1	H3	N6	58.236	H1	H3	H7	127.300
H1	H3	H8	127.300	N2	H1	H3	121.764
H4	N2	H5	104.932	N6	H3	H7	105.404
N6	H3	H8	105.404	H7	H3	H8	104.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.258
2	N	-0.733
3	N	-0.733
4	H	0.237
5	H	0.237
6	H	0.258
7	H	0.237
8	H	0.237

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	-16.132	3.664	0.000
y	3.664	-9.718	0.000
z	0.000	0.000	-12.455

Traceless
	x	y	z
x	-5.045	3.664	0.000
y	3.664	4.576	0.000
z	0.000	0.000	0.470

Polar
3z²-r²	0.939
x²-y²	-6.414
xy	3.664
xz	0.000
yz	0.000

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

	x	y	z
x	2.390	0.109	0.000
y	0.109	4.030	0.000
z	0.000	0.000	3.075

<r²> (average value of r²) Å²

<r²>	64.038
(<r²>)^1/2	8.002

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-112.973118
Energy at 298.15K	-112.978324
HF Energy	-112.973118
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.672534

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3480	2.37
2	A'	3435	3399	33.47
3	A'	3390	3355	0.49
4	A'	3298	3264	151.28
5	A'	1646	1629	10.43
6	A'	1630	1613	10.93
7	A'	1146	1134	91.98
8	A'	1081	1070	87.49
9	A'	364	360	50.76
10	A'	156	154	8.19
11	A'	77	76	67.35
12	A"	3516	3480	1.71
13	A"	3484	3448	1.54
14	A"	1676	1658	5.92
15	A"	1637	1620	16.52
16	A"	292	289	41.78
17	A"	125	124	38.10
18	A"	27	27	16.84

Unscaled Zero Point Vibrational Energy (zpe) 15247.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15090.2 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 PBEPBE/6-31G(2df,p)

A	B	C
3.79522	0.17808	0.17647

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.679	0.000
N2	-0.028	1.678	0.000
N3	-0.028	-1.586	0.000
H4	0.358	2.119	0.824
H5	0.358	2.119	-0.824
H6	-1.030	-1.432	0.000
H7	0.271	-2.066	-0.840
H8	0.271	-2.066	0.840

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0181	2.2738	1.6694	1.6694	2.4274	2.8724	2.8724
N2	1.0181		3.2642	1.0108	1.0108	3.2674	3.8486	3.8486
N3	2.2738	3.2642		3.8150	3.8150	1.0132	1.0124	1.0124
H4	1.6694	1.0108	3.8150		1.6474	3.9002	4.5040	4.1855
H5	1.6694	1.0108	3.8150	1.6474		3.9002	4.1855	4.5040
H6	2.4274	3.2674	1.0132	3.9002	3.9002		1.6727	1.6727
H7	2.8724	3.8486	1.0124	4.5040	4.1855	1.6727		1.6799
H8	2.8724	3.8486	1.0124	4.1855	4.5040	1.6727	1.6799

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	110.733	H1	N2	H5	110.733
H1	H3	N6	86.211	H1	H3	H7	116.516
H1	H3	H8	116.516	N2	H1	H3	163.906
H4	N2	H5	109.156	N6	H3	H7	111.337
N6	H3	H8	111.337	H7	H3	H8	112.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.259
2	N	-0.753
3	N	-0.698
4	H	0.221
5	H	0.221
6	H	0.254
7	H	0.248
8	H	0.248

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

	x	y	z	Total
	0.992	-2.862	0.000	3.029
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.455	3.503	0.000
y	3.503	-11.879	0.000
z	0.000	0.000	-12.508

Traceless
	x	y	z
x	-2.262	3.503	0.000
y	3.503	1.603	0.000
z	0.000	0.000	0.659

Polar
3z²-r²	1.319
x²-y²	-2.576
xy	3.503
xz	0.000
yz	0.000

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

	x	y	z
x	2.684	0.124	0.000
y	0.124	3.636	0.000
z	0.000	0.000	3.096

<r²> (average value of r²) Å²

<r²>	68.704
(<r²>)^1/2	8.289

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

using model chemistry: PBEPBE/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 ()

Conformer 2 ()

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