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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.181310
Energy at 298.15K
HF Energy	-113.181310
Counterpoise corrected energy	-56.588857
CP Energy at 298.15K	-56.593964
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.913781

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/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	409	396	0.00
6	A_g	119	115	0.00
7	A_u	3587	3470	8.30
8	A_u	1679	1624	22.65
9	A_u	206	199	70.75
10	A_u	82	79	24.17
11	B_g	3587	3470	0.00
12	B_g	1668	1614	0.00
13	B_g	107	103	0.00
14	B_u	3574	3458	41.14
15	B_u	3460	3347	27.73
16	B_u	1654	1600	20.50
17	B_u	1036	1002	307.50
18	B_u	79i	77i	198.10

Unscaled Zero Point Vibrational Energy (zpe) 15425.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 14923.7 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/aug-cc-pVTZ

A	B	C
4.59808	0.17714	0.17406

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

Geometric Data calculated at B3LYP/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	2.192	0.815
H5	0.177	2.192	-0.815
H6	-0.685	-0.868	0.000
H7	-0.177	-2.192	-0.815
H8	-0.177	-2.192	0.815

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0147	2.5772	1.6359	1.6359	2.2110	3.2817	3.2817
N2	1.0147		3.2334	1.0131	1.0131	2.5772	3.8991	3.8991
N3	2.5772	3.2334		3.8991	3.8991	1.0147	1.0131	1.0131
H4	1.6359	1.0131	3.8991		1.6298	3.2817	4.6908	4.3986
H5	1.6359	1.0131	3.8991	1.6298		3.2817	4.3986	4.6908
H6	2.2110	2.5772	1.0147	3.2817	3.2817		1.6359	1.6359
H7	3.2817	3.8991	1.0131	4.6908	4.3986	1.6359		1.6298
H8	3.2817	3.8991	1.0131	4.3986	4.6908	1.6359	1.6298

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	107.554	H1	N2	H5	107.554
H1	H3	N6	57.849	H1	H3	H7	126.433
H1	H3	H8	126.433	N2	H1	H3	122.151
H4	N2	H5	107.099	N6	H3	H7	107.554
N6	H3	H8	107.554	H7	H3	H8	107.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	2.940	0.000
y	2.940	-10.344	0.000
z	0.000	0.000	-12.824

Traceless
	x	y	z
x	-6.015	2.940	0.000
y	2.940	4.868	0.000
z	0.000	0.000	1.148

Polar
3z²-r²	2.296
x²-y²	-7.255
xy	2.940
xz	0.000
yz	0.000

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

	x	y	z
x	4.388	0.347	0.000
y	0.347	4.752	0.000
z	0.000	0.000	3.977

<r²> (average value of r²) Å²

<r²>	69.528
(<r²>)^1/2	8.338

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-113.181669
Energy at 298.15K	-113.186757
HF Energy	-113.181669
Counterpoise corrected energy	-56.588857
CP Energy at 298.15K	-56.593964
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.496295

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3469	7.58
2	A'	3548	3432	57.91
3	A'	3469	3356	2.67
4	A'	3428	3316	91.00
5	A'	1668	1613	12.57
6	A'	1658	1604	14.22
7	A'	1058	1024	86.21
8	A'	1049	1015	183.51
9	A'	372	360	43.81
10	A'	126	122	23.22
11	A'	89	86	61.14
12	A"	3588	3471	6.45
13	A"	3583	3467	1.57
14	A"	1687	1633	8.34
15	A"	1665	1611	16.40
16	A"	245	237	37.21
17	A"	112	109	37.07
18	A"	21	21	11.83

Unscaled Zero Point Vibrational Energy (zpe) 15475.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 14972.5 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 B3LYP/aug-cc-pVTZ

A	B	C
3.98692	0.16930	0.16741

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

Geometric Data calculated at B3LYP/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	2.3008	1.6668	1.6668	2.4489	2.8890	2.8890
N2	1.0099		3.2833	1.0038	1.0038	3.2855	3.8581	3.8581
N3	2.3008	3.2833		3.8389	3.8389	1.0058	1.0051	1.0051
H4	1.6668	1.0038	3.8389		1.6476	3.9147	4.5193	4.2041
H5	1.6668	1.0038	3.8389	1.6476		3.9147	4.2041	4.5193
H6	2.4489	3.2855	1.0058	3.9147	3.9147		1.6636	1.6636
H7	2.8890	3.8581	1.0051	4.5193	4.2041	1.6636		1.6690
H8	2.8890	3.8581	1.0051	4.2041	4.5193	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	111.735	H1	N2	H5	111.735
H1	H3	N6	86.182	H1	H3	H7	116.204
H1	H3	H8	116.204	N2	H1	H3	163.986
H4	N2	H5	110.306	N6	H3	H7	111.640
N6	H3	H8	111.640	H7	H3	H8	112.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	2.267
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.047	3.134	0.000
y	3.134	-12.151	0.000
z	0.000	0.000	-12.838

Traceless
	x	y	z
x	-3.552	3.134	0.000
y	3.134	2.292	0.000
z	0.000	0.000	1.261

Polar
3z²-r²	2.521
x²-y²	-3.896
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	4.301	0.144	0.000
y	0.144	4.910	0.000
z	0.000	0.000	3.983

<r²> (average value of r²) Å²

<r²>	72.176
(<r²>)^1/2	8.496

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

using model chemistry: B3LYP/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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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