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 HF/6-311G*

	hartrees
Energy at 0K	-112.407355
Energy at 298.15K	-112.412633
HF Energy	-112.407355
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.107703

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3828	3462	0.00
2	A_g	3708	3354	0.00
3	A_g	1880	1701	0.00
4	A_g	1254	1134	0.00
5	A_g	450	407	0.00
6	A_g	125	113	0.00
7	A_u	3826	3460	0.02
8	A_u	1895	1714	56.91
9	A_u	233	211	128.47
10	A_u	90	81	25.11
11	B_g	3825	3460	0.00
12	B_g	1882	1702	0.00
13	B_g	110	99	0.00
14	B_u	3827	3461	10.40
15	B_u	3709	3354	6.92
16	B_u	1863	1685	42.99
17	B_u	1233	1115	488.09
18	B_u	71	65	267.93

Unscaled Zero Point Vibrational Energy (zpe) 16903.7 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 15287.7 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 HF/6-311G*

A	B	C
4.73782	0.17409	0.17115

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.668	0.890	0.000
N2	0.000	1.633	0.000
N3	0.000	-1.633	0.000
H4	0.176	2.199	0.805
H5	0.176	2.199	-0.805
H6	-0.668	-0.890	0.000
H7	-0.176	-2.199	-0.805
H8	-0.176	-2.199	0.805

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9998	2.6105	1.6135	1.6135	2.2261	3.3015	3.3015
N2	0.9998		3.2669	0.9992	0.9992	2.6105	3.9196	3.9196
N3	2.6105	3.2669		3.9196	3.9196	0.9998	0.9992	0.9992
H4	1.6135	0.9992	3.9196		1.6102	3.3015	4.6958	4.4111
H5	1.6135	0.9992	3.9196	1.6102		3.3015	4.4111	4.6958
H6	2.2261	2.6105	0.9998	3.3015	3.3015		1.6135	1.6135
H7	3.3015	3.9196	0.9992	4.6958	4.4111	1.6135		1.6102
H8	3.3015	3.9196	0.9992	4.4111	4.6958	1.6135	1.6102

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	107.634	H1	N2	H5	107.634
H1	H3	N6	56.798	H1	H3	H7	126.280
H1	H3	H8	126.280	N2	H1	H3	123.202
H4	N2	H5	107.364	N6	H3	H7	107.634
N6	H3	H8	107.634	H7	H3	H8	107.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.370
2	N	-1.047
3	N	-1.047
4	H	0.339
5	H	0.339
6	H	0.370
7	H	0.339
8	H	0.339

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	-16.689	4.065	0.000
y	4.065	-8.693	0.000
z	0.000	0.000	-12.154

Traceless
	x	y	z
x	-6.265	4.065	0.000
y	4.065	5.728	0.000
z	0.000	0.000	0.537

Polar
3z²-r²	1.073
x²-y²	-7.995
xy	4.065
xz	0.000
yz	0.000

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

	x	y	z
x	2.071	-0.075	0.000
y	-0.075	3.044	0.000
z	0.000	0.000	2.671

<r²> (average value of r²) Å²

<r²>	69.697
(<r²>)^1/2	8.348

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-112.407355
Energy at 298.15K	-112.412622
HF Energy	-112.407355
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.105996

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3462	0.00
2	A'	3827	3461	10.37
3	A'	3709	3355	6.93
4	A'	3708	3354	0.00
5	A'	1880	1701	0.00
6	A'	1863	1685	43.00
7	A'	1254	1134	0.00
8	A'	1232	1114	488.19
9	A'	449	406	0.00
10	A'	125	113	0.00
11	A'	69	63	267.86
12	A"	3826	3460	0.02
13	A"	3826	3460	0.00
14	A"	1895	1714	56.93
15	A"	1882	1702	0.00
16	A"	232	210	128.25
17	A"	108	98	0.00
18	A"	88	79	25.32

Unscaled Zero Point Vibrational Energy (zpe) 16900.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 15285.2 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 HF/6-311G*

A	B	C
4.73772	0.17405	0.17110

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.167	0.708	0.000
N2	-0.026	1.683	0.000
N3	-0.026	-1.591	0.000
H4	0.344	2.115	0.809
H5	0.344	2.115	-0.809
H6	-1.008	-1.450	0.000
H7	0.262	-2.066	-0.820
H8	0.262	-2.066	0.820

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9934	2.3074	1.6321	1.6321	2.4575	2.8949	2.8949
N2	0.9934		3.2737	0.9890	0.9890	3.2830	3.8486	3.8486
N3	2.3074	3.2737		3.8111	3.8111	0.9915	0.9907	0.9907
H4	1.6321	0.9890	3.8111		1.6179	3.8975	4.4880	4.1820
H5	1.6321	0.9890	3.8111	1.6179		3.8975	4.1820	4.4880
H6	2.4575	3.2830	0.9915	3.8975	3.8975		1.6326	1.6326
H7	2.8949	3.8486	0.9907	4.4880	4.1820	1.6326		1.6396
H8	2.8949	3.8486	0.9907	4.1820	4.4880	1.6326	1.6396

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	110.829	H1	N2	H5	110.829
H1	H3	N6	86.645	H1	H3	H7	116.985
H1	H3	H8	116.985	N2	H1	H3	163.955
H4	N2	H5	109.757	N6	H3	H7	110.895
N6	H3	H8	110.895	H7	H3	H8	111.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.370
2	N	-1.047
3	N	-1.047
4	H	0.339
5	H	0.339
6	H	0.370
7	H	0.339
8	H	0.339

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.688	4.064	0.000
y	4.064	-8.692	0.000
z	0.000	0.000	-12.154

Traceless
	x	y	z
x	-6.265	4.064	0.000
y	4.064	5.729	0.000
z	0.000	0.000	0.536

Polar
3z²-r²	1.073
x²-y²	-7.996
xy	4.064
xz	0.000
yz	0.000

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

	x	y	z
x	2.071	-0.075	0.000
y	-0.075	3.044	0.000
z	0.000	0.000	2.671

<r²> (average value of r²) Å²

<r²>	69.711
(<r²>)^1/2	8.349

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

using model chemistry: HF/6-311G*

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: HF/6-311G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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