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 HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-112.444438
Energy at 298.15K
HF Energy	-112.444438
Counterpoise corrected energy	-56.220806
CP Energy at 298.15K	-56.225666
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.376800

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3806	3465	0.00
2	A_g	3683	3353	0.00
3	A_g	1793	1632	0.00
4	A_g	1131	1030	0.00
5	A_g	366	334	0.00
6	A_g	95	86	0.00
7	A_u	3811	3469	11.65
8	A_u	1799	1638	30.42
9	A_u	186	169	92.18
10	A_u	69	62	18.12
11	B_g	3811	3469	0.00
12	B_g	1790	1630	0.00
13	B_g	88	80	0.00
14	B_u	3807	3466	34.26
15	B_u	3684	3354	8.12
16	B_u	1781	1621	29.09
17	B_u	1111	1012	373.92
18	B_u	57i	52i	182.00

Unscaled Zero Point Vibrational Energy (zpe) 16376.1 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 14908.8 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/aug-cc-pVTZ

A	B	C
4.71890	0.15904	0.15655

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.675	0.975	0.000
N2	0.000	1.712	0.000
N3	0.000	-1.712	0.000
H4	0.157	2.279	0.807
H5	0.157	2.279	-0.807
H6	-0.675	-0.975	0.000
H7	-0.157	-2.279	-0.807
H8	-0.157	-2.279	0.807

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9996	2.7712	1.6188	1.6188	2.3724	3.4545	3.4545
N2	0.9996		3.4249	0.9987	0.9987	2.7712	4.0752	4.0752
N3	2.7712	3.4249		4.0752	4.0752	0.9996	0.9987	0.9987
H4	1.6188	0.9987	4.0752		1.6149	3.4545	4.8456	4.5686
H5	1.6188	0.9987	4.0752	1.6149		3.4545	4.5686	4.8456
H6	2.3724	2.7712	0.9996	3.4545	3.4545		1.6188	1.6188
H7	3.4545	4.0752	0.9987	4.8456	4.5686	1.6188		1.6149
H8	3.4545	4.0752	0.9987	4.5686	4.8456	1.6188	1.6149

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	108.207	H1	N2	H5	108.207
H1	H3	N6	56.588	H1	H3	H7	126.038
H1	H3	H8	126.038	N2	H1	H3	123.412
H4	N2	H5	107.901	N6	H3	H7	108.207
N6	H3	H8	108.207	H7	H3	H8	107.901

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.232
2	N	-0.587
3	N	-0.587
4	H	0.178
5	H	0.178
6	H	0.232
7	H	0.178
8	H	0.178

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	-17.107	3.279	0.000
y	3.279	-9.474	0.000
z	0.000	0.000	-12.370

Traceless
	x	y	z
x	-6.186	3.279	0.000
y	3.279	5.265	0.000
z	0.000	0.000	0.921

Polar
3z²-r²	1.842
x²-y²	-7.634
xy	3.279
xz	0.000
yz	0.000

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

	x	y	z
x	3.691	0.144	0.000
y	0.144	4.001	0.000
z	0.000	0.000	3.573

<r²> (average value of r²) Å²

<r²>	75.458
(<r²>)^1/2	8.687

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-112.444546
Energy at 298.15K	-112.449486
HF Energy	-112.444546
Counterpoise corrected energy	-56.220806
CP Energy at 298.15K	-56.225666
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.959312

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3467	9.49
2	A'	3797	3456	46.58
3	A'	3686	3355	0.98
4	A'	3676	3346	21.48
5	A'	1791	1630	13.43
6	A'	1784	1624	20.23
7	A'	1127	1026	120.20
8	A'	1121	1020	230.90
9	A'	326	297	42.38
10	A'	101	92	28.89
11	A'	67	61	62.84
12	A"	3810	3469	8.05
13	A"	3808	3467	3.12
14	A"	1805	1644	14.75
15	A"	1788	1628	17.23
16	A"	211	192	55.31
17	A"	100	91	36.69
18	A"	38	34	10.12

Unscaled Zero Point Vibrational Energy (zpe) 16420.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 14948.8 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/aug-cc-pVTZ

A	B	C
4.11282	0.15139	0.14983

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.717	0.000
N2	-0.025	1.692	0.000
N3	-0.025	-1.603	0.000
H4	0.326	2.134	0.813
H5	0.326	2.134	-0.813
H6	-1.006	-1.459	0.000
H7	0.270	-2.073	-0.821
H8	0.270	-2.073	0.821

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9943	2.3277	1.6411	1.6411	2.4724	2.9093	2.9093
N2	0.9943		3.2950	0.9893	0.9893	3.3002	3.8643	3.8643
N3	2.3277	3.2950		3.8402	3.8402	0.9917	0.9909	0.9909
H4	1.6411	0.9893	3.8402		1.6252	3.9169	4.5127	4.2066
H5	1.6411	0.9893	3.8402	1.6252		3.9169	4.2066	4.5127
H6	2.4724	3.3002	0.9917	3.9169	3.9169		1.6371	1.6371
H7	2.9093	3.8643	0.9909	4.5127	4.2066	1.6371		1.6424
H8	2.9093	3.8643	0.9909	4.2066	4.5127	1.6371	1.6424

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	111.655	H1	N2	H5	111.655
H1	H3	N6	86.408	H1	H3	H7	116.576
H1	H3	H8	116.576	N2	H1	H3	164.024
H4	N2	H5	110.452	N6	H3	H7	111.325
N6	H3	H8	111.325	H7	H3	H8	111.933

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.306
2	N	-0.633
3	N	-0.557
4	H	0.169
5	H	0.169
6	H	0.185
7	H	0.181
8	H	0.181

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

	x	y	z	Total
	0.832	-1.966	0.000	2.135
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.650	3.466	0.000
y	3.466	-11.200	0.000
z	0.000	0.000	-12.379

Traceless
	x	y	z
x	-3.860	3.466	0.000
y	3.466	2.814	0.000
z	0.000	0.000	1.046

Polar
3z²-r²	2.093
x²-y²	-4.449
xy	3.466
xz	0.000
yz	0.000

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

	x	y	z
x	3.680	0.070	0.000
y	0.070	4.052	0.000
z	0.000	0.000	3.577

<r²> (average value of r²) Å²

<r²>	78.641
(<r²>)^1/2	8.868

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

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

States and conformations

Conformer 1 ()

Conformer 2 ()

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