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 B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-113.187321
Energy at 298.15K
HF Energy	-113.187321
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.093524

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3572	3460	0.00
2	A_g	3456	3348	0.00
3	A_g	1674	1622	0.00
4	A_g	1076	1042	0.00
5	A_g	423	410	0.00
6	A_g	127	123	0.00
7	A_u	3584	3472	5.09
8	A_u	1686	1634	26.43
9	A_u	215	208	76.32
10	A_u	88	85	24.21
11	B_g	3584	3472	0.00
12	B_g	1676	1623	0.00
13	B_g	116	112	0.00
14	B_u	3571	3459	36.48
15	B_u	3458	3350	25.03
16	B_u	1656	1605	19.88
17	B_u	1055	1022	319.47
18	B_u	62i	60i	211.68

Unscaled Zero Point Vibrational Energy (zpe) 15476.8 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 14993.9 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 B3LYP/cc-pVQZ

A	B	C
4.61597	0.18048	0.17729

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.680	0.849	0.000
N2	0.000	1.601	0.000
N3	0.000	-1.601	0.000
H4	0.184	2.175	0.813
H5	0.184	2.175	-0.813
H6	-0.680	-0.849	0.000
H7	-0.184	-2.175	-0.813
H8	-0.184	-2.175	0.813

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0141	2.5427	1.6328	1.6328	2.1752	3.2485	3.2485
N2	1.0141		3.2025	1.0124	1.0124	2.5427	3.8673	3.8673
N3	2.5427	3.2025		3.8673	3.8673	1.0141	1.0124	1.0124
H4	1.6328	1.0124	3.8673		1.6270	3.2485	4.6590	4.3657
H5	1.6328	1.0124	3.8673	1.6270		3.2485	4.3657	4.6590
H6	2.1752	2.5427	1.0141	3.2485	3.2485		1.6328	1.6328
H7	3.2485	3.8673	1.0124	4.6590	4.3657	1.6328		1.6270
H8	3.2485	3.8673	1.0124	4.3657	4.6590	1.6328	1.6270

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	107.360	H1	N2	H5	107.360
H1	H3	N6	57.614	H1	H3	H7	126.500
H1	H3	H8	126.500	N2	H1	H3	122.386
H4	N2	H5	106.931	N6	H3	H7	107.360
N6	H3	H8	107.360	H7	H3	H8	106.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	H	0.193
2	N	-0.516
3	N	-0.516
4	H	0.161
5	H	0.161
6	H	0.193
7	H	0.161
8	H	0.161

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	-17.176	3.134	0.000
y	3.134	-9.958	0.000
z	0.000	0.000	-12.641

Traceless
	x	y	z
x	-5.877	3.134	0.000
y	3.134	4.951	0.000
z	0.000	0.000	0.926

Polar
3z²-r²	1.852
x²-y²	-7.219
xy	3.134
xz	0.000
yz	0.000

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

	x	y	z
x	3.493	0.198	0.000
y	0.198	4.380	0.000
z	0.000	0.000	3.570

<r²> (average value of r²) Å²

<r²>	68.250
(<r²>)^1/2	8.261

Conformer 2 ()

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Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-113.187527
Energy at 298.15K	-113.192631
HF Energy	-113.187527
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.608345

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3473	6.24
2	A'	3542	3432	50.18
3	A'	3468	3360	1.53
4	A'	3426	3319	86.31
5	A'	1673	1620	12.40
6	A'	1662	1610	15.97
7	A'	1087	1053	121.28
8	A'	1058	1025	156.06
9	A'	367	355	42.42
10	A'	133	129	16.24
11	A'	68	66	80.08
12	A"	3587	3475	5.24
13	A"	3577	3465	0.40
14	A"	1697	1645	10.18
15	A"	1669	1617	18.20
16	A"	255	247	40.48
17	A"	118	114	39.58
18	A"	33	32	12.58

Unscaled Zero Point Vibrational Energy (zpe) 15501.4 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 15017.7 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 B3LYP/cc-pVQZ

A	B	C
4.00206	0.17116	0.16924

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.694	0.000
N2	-0.027	1.684	0.000
N3	-0.027	-1.595	0.000
H4	0.336	2.130	0.822
H5	0.336	2.130	-0.822
H6	-1.020	-1.442	0.000
H7	0.275	-2.066	-0.834
H8	0.275	-2.066	0.834

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0086	2.2976	1.6623	1.6623	2.4448	2.8858	2.8858
N2	1.0086		3.2788	1.0027	1.0027	3.2800	3.8536	3.8536
N3	2.2976	3.2788		3.8313	3.8313	1.0050	1.0042	1.0042
H4	1.6623	1.0027	3.8313		1.6432	3.9079	4.5111	4.1964
H5	1.6623	1.0027	3.8313	1.6432		3.9079	4.1964	4.5111
H6	2.4448	3.2800	1.0050	3.9079	3.9079		1.6618	1.6618
H7	2.8858	3.8536	1.0042	4.5111	4.1964	1.6618		1.6676
H8	2.8858	3.8536	1.0042	4.1964	4.5111	1.6618	1.6676

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	111.471	H1	N2	H5	111.471
H1	H3	N6	86.132	H1	H3	H7	116.248
H1	H3	H8	116.248	N2	H1	H3	163.958
H4	N2	H5	110.046	N6	H3	H7	111.608
N6	H3	H8	111.608	H7	H3	H8	112.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	H	0.191
2	N	-0.553
3	N	-0.465
4	H	0.161
5	H	0.161
6	H	0.191
7	H	0.158
8	H	0.158

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

	x	y	z	Total
	0.811	-2.198	0.000	2.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.665	3.278	0.000
y	3.278	-11.764	0.000
z	0.000	0.000	-12.662

Traceless
	x	y	z
x	-3.452	3.278	0.000
y	3.278	2.400	0.000
z	0.000	0.000	1.052

Polar
3z²-r²	2.104
x²-y²	-3.901
xy	3.278
xz	0.000
yz	0.000

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

	x	y	z
x	3.511	0.115	0.000
y	0.115	4.351	0.000
z	0.000	0.000	3.585

<r²> (average value of r²) Å²

<r²>	71.289
(<r²>)^1/2	8.443

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

using model chemistry: B3LYP/cc-pVQZ

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/cc-pVQZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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