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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-113.098947
Energy at 298.15K
HF Energy	-113.098947
Nuclear repulsion energy	40.420619

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3659	3485	0.00
2	A_g	3510	3344	0.00
3	A_g	1677	1598	0.00
4	A_g	1045	995	0.00
5	A_g	415	395	0.00
6	A_g	129	123	0.00
7	A_u	3685	3511	10.38
8	A_u	1697	1617	53.54
9	A_u	230	219	111.74
10	A_u	47i	45i	26.75
11	B_g	3685	3510	0.00
12	B_g	1682	1602	0.00
13	B_g	47	45	0.00
14	B_u	3663	3489	46.05
15	B_u	3518	3352	26.37
16	B_u	1660	1581	42.84
17	B_u	1018	970	518.03
18	B_u	144i	137i	252.80

Unscaled Zero Point Vibrational Energy (zpe) 15563.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 14826.0 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 wB97X-D/cc-pVDZ

A	B	C
4.55004	0.18916	0.18559

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.645	0.776	0.000
N2	0.000	1.557	0.000
N3	0.000	-1.557	0.000
H4	0.127	2.122	0.826
H5	0.127	2.122	-0.826
H6	-0.645	-0.776	0.000
H7	-0.127	-2.122	-0.826
H8	-0.127	-2.122	0.826

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0130	2.4203	1.6620	1.6620	2.0171	3.1104	3.1104
N2	1.0130		3.1144	1.0088	1.0088	2.4203	3.7729	3.7729
N3	2.4203	3.1144		3.7729	3.7729	1.0130	1.0088	1.0088
H4	1.6620	1.0088	3.7729		1.6524	3.1104	4.5613	4.2515
H5	1.6620	1.0088	3.7729	1.6524		3.1104	4.2515	4.5613
H6	2.0171	2.4203	1.0130	3.1104	3.1104		1.6620	1.6620
H7	3.1104	3.7729	1.0088	4.5613	4.2515	1.6620		1.6524
H8	3.1104	3.7729	1.0088	4.2515	4.5613	1.6620	1.6524

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	110.581	H1	N2	H5	110.581
H1	H3	N6	54.957	H1	H3	H7	124.973
H1	H3	H8	124.973	N2	H1	H3	125.043
H4	N2	H5	109.963	N6	H3	H7	110.581
N6	H3	H8	110.581	H7	H3	H8	109.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.335
2	N	-0.939
3	N	-0.939
4	H	0.302
5	H	0.302
6	H	0.335
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
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.666	3.273	0.000
y	3.273	-9.453	0.000
z	0.000	0.000	-12.442

Traceless
	x	y	z
x	-6.718	3.273	0.000
y	3.273	5.601	0.000
z	0.000	0.000	1.117

Polar
3z²-r²	2.234
x²-y²	-8.212
xy	3.273
xz	0.000
yz	0.000

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

	x	y	z
x	3.336	0.248	0.000
y	0.248	3.745	0.000
z	0.000	0.000	2.946

<r²> (average value of r²) Å²

<r²>	65.745
(<r²>)^1/2	8.108

Conformer 2 ()

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-113.099579
Energy at 298.15K	-113.104942
HF Energy	-113.099579
Nuclear repulsion energy	40.098231

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3506	10.57
2	A'	3627	3455	72.17
3	A'	3533	3365	0.86
4	A'	3466	3301	145.40
5	A'	1682	1602	26.19
6	A'	1671	1592	22.86
7	A'	1058	1008	180.96
8	A'	1045	995	279.77
9	A'	438	418	71.32
10	A'	153	146	14.20
11	A'	117	112	86.46
12	A"	3682	3507	9.31
13	A"	3677	3503	1.43
14	A"	1714	1633	25.65
15	A"	1679	1599	29.50
16	A"	296	282	61.85
17	A"	126	120	32.18
18	A"	38	36	28.17

Unscaled Zero Point Vibrational Energy (zpe) 15840.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 15089.7 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 wB97X-D/cc-pVDZ

A	B	C
3.91148	0.18286	0.18069

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.166	0.676	0.000
N2	-0.031	1.673	0.000
N3	-0.031	-1.567	0.000
H4	0.380	2.096	0.822
H5	0.380	2.096	-0.822
H6	-1.039	-1.494	0.000
H7	0.272	-2.061	-0.827
H8	0.272	-2.061	0.827

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0169	2.2511	1.6553	1.6553	2.4816	2.8610	2.8610
N2	1.0169		3.2401	1.0118	1.0118	3.3236	3.8369	3.8369
N3	2.2511	3.2401		3.7766	3.7766	1.0110	1.0100	1.0100
H4	1.6553	1.0118	3.7766		1.6446	3.9468	4.4739	4.1588
H5	1.6553	1.0118	3.7766	1.6446		3.9468	4.1588	4.4739
H6	2.4816	3.3236	1.0110	3.9468	3.9468		1.6511	1.6511
H7	2.8610	3.8369	1.0100	4.4739	4.1588	1.6511		1.6539
H8	2.8610	3.8369	1.0100	4.1588	4.4739	1.6511	1.6539

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	109.364	H1	N2	H5	109.364
H1	H3	N6	90.867	H1	H3	H7	117.473
H1	H3	H8	117.473	N2	H1	H3	163.828
H4	N2	H5	108.725	N6	H3	H7	109.560
N6	H3	H8	109.560	H7	H3	H8	109.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.365
2	N	-0.928
3	N	-0.967
4	H	0.290
5	H	0.290
6	H	0.327
7	H	0.312
8	H	0.312

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

	x	y	z	Total
	1.112	-2.501	0.000	2.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.900	3.663	0.000
y	3.663	-11.904	0.000
z	0.000	0.000	-12.485

Traceless
	x	y	z
x	-3.706	3.663	0.000
y	3.663	2.289	0.000
z	0.000	0.000	1.417

Polar
3z²-r²	2.835
x²-y²	-3.997
xy	3.663
xz	0.000
yz	0.000

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

	x	y	z
x	3.293	0.049	0.000
y	0.049	3.899	0.000
z	0.000	0.000	2.987

<r²> (average value of r²) Å²

<r²>	67.640
(<r²>)^1/2	8.224

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

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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