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/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.181314
Energy at 298.15K
HF Energy	-113.181314
Counterpoise corrected energy	-113.181627
CP Energy at 298.15K	-113.186754
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.909710

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3574	3458	0.00
2	A_g	3458	3346	0.00
3	A_g	1671	1616	0.00
4	A_g	1061	1026	0.00
5	A_g	407	393	0.00
6	A_g	119	115	0.00
7	A_u	3587	3470	8.31
8	A_u	1679	1624	22.64
9	A_u	205	199	75.62
10	A_u	87	84	19.29
11	B_g	3587	3470	0.00
12	B_g	1668	1614	0.00
13	B_g	109	105	0.00
14	B_u	3574	3458	41.20
15	B_u	3460	3348	27.70
16	B_u	1654	1600	20.52
17	B_u	1036	1002	307.27
18	B_u	89i	86i	198.15

Unscaled Zero Point Vibrational Energy (zpe) 15422.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 14921.2 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/aug-cc-pVTZ

A	B	C
4.59794	0.17706	0.17397

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.685	0.868	0.000
N2	0.000	1.617	0.000
N3	0.000	-1.617	0.000
H4	0.177	2.193	0.815
H5	0.177	2.193	-0.815
H6	-0.685	-0.868	0.000
H7	-0.177	-2.193	-0.815
H8	-0.177	-2.193	0.815

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0147	2.5780	1.6359	1.6359	2.2115	3.2824	3.2824
N2	1.0147		3.2343	1.0131	1.0131	2.5780	3.8999	3.8999
N3	2.5780	3.2343		3.8999	3.8999	1.0147	1.0131	1.0131
H4	1.6359	1.0131	3.8999		1.6299	3.2824	4.6915	4.3993
H5	1.6359	1.0131	3.8999	1.6299		3.2824	4.3993	4.6915
H6	2.2115	2.5780	1.0147	3.2824	3.2824		1.6359	1.6359
H7	3.2824	3.8999	1.0131	4.6915	4.3993	1.6359		1.6299
H8	3.2824	3.8999	1.0131	4.3993	4.6915	1.6359	1.6299

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	107.551	H1	N2	H5	107.551
H1	H3	N6	57.840	H1	H3	H7	126.431
H1	H3	H8	126.431	N2	H1	H3	122.160
H4	N2	H5	107.102	N6	H3	H7	107.551
N6	H3	H8	107.551	H7	H3	H8	107.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.185
2	N	-0.437
3	N	-0.437
4	H	0.126
5	H	0.126
6	H	0.185
7	H	0.126
8	H	0.126

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	-17.600	2.942	0.000
y	2.942	-10.343	0.000
z	0.000	0.000	-12.824

Traceless
	x	y	z
x	-6.016	2.942	0.000
y	2.942	4.869	0.000
z	0.000	0.000	1.148

Polar
3z²-r²	2.295
x²-y²	-7.257
xy	2.942
xz	0.000
yz	0.000

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

	x	y	z
x	4.387	0.346	0.000
y	0.346	4.750	0.000
z	0.000	0.000	3.977

<r²> (average value of r²) Å²

<r²>	69.555
(<r²>)^1/2	8.340

Conformer 2 ()

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Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.181672
Energy at 298.15K	-113.186793
HF Energy	-113.181672
Counterpoise corrected energy	-113.181627
CP Energy at 298.15K	-113.186754
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.497124

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3469	7.57
2	A'	3548	3433	57.96
3	A'	3469	3356	2.67
4	A'	3428	3317	90.94
5	A'	1668	1613	12.66
6	A'	1658	1604	14.12
7	A'	1059	1024	85.98
8	A'	1050	1016	183.81
9	A'	372	359	43.66
10	A'	126	122	21.95
11	A'	87	84	62.56
12	A"	3588	3471	6.45
13	A"	3584	3467	1.56
14	A"	1688	1633	8.31
15	A"	1665	1611	16.41
16	A"	246	238	38.11
17	A"	115	111	36.10
18	A"	37	36	11.99

Unscaled Zero Point Vibrational Energy (zpe) 15485.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 14981.7 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
3.98722	0.16932	0.16743

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.695	0.000
N2	-0.026	1.686	0.000
N3	-0.026	-1.598	0.000
H4	0.331	2.135	0.824
H5	0.331	2.135	-0.824
H6	-1.020	-1.446	0.000
H7	0.277	-2.069	-0.834
H8	0.277	-2.069	0.834

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0099	2.3009	1.6668	1.6668	2.4490	2.8891	2.8891
N2	1.0099		3.2834	1.0038	1.0038	3.2855	3.8582	3.8582
N3	2.3009	3.2834		3.8390	3.8390	1.0058	1.0051	1.0051
H4	1.6668	1.0038	3.8390		1.6477	3.9147	4.5194	4.2042
H5	1.6668	1.0038	3.8390	1.6477		3.9147	4.2042	4.5194
H6	2.4490	3.2855	1.0058	3.9147	3.9147		1.6636	1.6636
H7	2.8891	3.8582	1.0051	4.5194	4.2042	1.6636		1.6690
H8	2.8891	3.8582	1.0051	4.2042	4.5194	1.6636	1.6690

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	111.739	H1	N2	H5	111.739
H1	H3	N6	86.184	H1	H3	H7	116.205
H1	H3	H8	116.205	N2	H1	H3	163.978
H4	N2	H5	110.312	N6	H3	H7	111.637
N6	H3	H8	111.637	H7	H3	H8	112.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.249
2	N	-0.481
3	N	-0.414
4	H	0.116
5	H	0.116
6	H	0.138
7	H	0.138
8	H	0.138

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

	x	y	z	Total
	0.826	-2.111	0.000	2.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.048	3.134	0.000
y	3.134	-12.149	0.000
z	0.000	0.000	-12.839

Traceless
	x	y	z
x	-3.554	3.134	0.000
y	3.134	2.294	0.000
z	0.000	0.000	1.260

Polar
3z²-r²	2.520
x²-y²	-3.899
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	4.302	0.144	0.000
y	0.144	4.911	0.000
z	0.000	0.000	3.983

<r²> (average value of r²) Å²

<r²>	72.169
(<r²>)^1/2	8.495

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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