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/aug-cc-pVDZ

	hartrees
Energy at 0K	-112.414278
Energy at 298.15K
HF Energy	-112.414278
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.398046

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3811	3470	0.00
2	A_g	3680	3351	0.00
3	A_g	1774	1616	0.00
4	A_g	1139	1037	0.00
5	A_g	371	338	0.00
6	A_g	101	92	0.00
7	A_u	3815	3474	9.04
8	A_u	1780	1621	29.59
9	A_u	188	171	90.54
10	A_u	41	38	22.47
11	B_g	3815	3474	0.00
12	B_g	1770	1611	0.00
13	B_g	58	53	0.00
14	B_u	3811	3471	30.72
15	B_u	3681	3352	8.81
16	B_u	1760	1603	28.11
17	B_u	1118	1018	364.78
18	B_u	80i	73i	189.57

Unscaled Zero Point Vibrational Energy (zpe) 16315.9 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 14857.3 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-pVDZ

A	B	C
4.67724	0.16177	0.15922

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.680	0.957	0.000
N2	0.000	1.697	0.000
N3	0.000	-1.697	0.000
H4	0.169	2.266	0.809
H5	0.169	2.266	-0.809
H6	-0.680	-0.957	0.000
H7	-0.169	-2.266	-0.809
H8	-0.169	-2.266	0.809

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0046	2.7389	1.6215	1.6215	2.3470	3.4296	3.4296
N2	1.0046		3.3931	1.0037	1.0037	2.7389	4.0480	4.0480
N3	2.7389	3.3931		4.0480	4.0480	1.0046	1.0037	1.0037
H4	1.6215	1.0037	4.0480		1.6177	3.4296	4.8244	4.5451
H5	1.6215	1.0037	4.0480	1.6177		3.4296	4.5451	4.8244
H6	2.3470	2.7389	1.0046	3.4296	3.4296		1.6215	1.6215
H7	3.4296	4.0480	1.0037	4.8244	4.5451	1.6215		1.6177
H8	3.4296	4.0480	1.0037	4.5451	4.8244	1.6215	1.6177

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	107.686	H1	N2	H5	107.686
H1	H3	N6	56.935	H1	H3	H7	126.275
H1	H3	H8	126.275	N2	H1	H3	123.065
H4	N2	H5	107.388	N6	H3	H7	107.686
N6	H3	H8	107.686	H7	H3	H8	107.388

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.055
2	N	-0.121
3	N	-0.121
4	H	0.033
5	H	0.033
6	H	0.055
7	H	0.033
8	H	0.033

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	-17.185	3.391	0.000
y	3.391	-9.593	0.000
z	0.000	0.000	-12.436

Traceless
	x	y	z
x	-6.170	3.391	0.000
y	3.391	5.217	0.000
z	0.000	0.000	0.953

Polar
3z²-r²	1.906
x²-y²	-7.592
xy	3.391
xz	0.000
yz	0.000

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

	x	y	z
x	3.634	0.131	0.000
y	0.131	3.985	0.000
z	0.000	0.000	3.541

<r²> (average value of r²) Å²

<r²>	74.490
(<r²>)^1/2	8.631

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-112.414557
Energy at 298.15K	-112.419567
HF Energy	-112.414557
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.008268

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3472	8.15
2	A'	3803	3463	48.37
3	A'	3683	3354	0.76
4	A'	3673	3345	24.42
5	A'	1771	1613	12.56
6	A'	1763	1605	19.74
7	A'	1138	1036	141.68
8	A'	1128	1027	199.66
9	A'	343	312	45.60
10	A'	114	104	35.48
11	A'	80	73	57.20
12	A"	3816	3474	6.74
13	A"	3813	3472	1.91
14	A"	1786	1627	13.27
15	A"	1768	1610	18.06
16	A"	218	199	55.49
17	A"	98	89	39.17
18	A"	34	31	9.60

Unscaled Zero Point Vibrational Energy (zpe) 16420.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 14952.2 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/aug-cc-pVDZ

A	B	C
4.07268	0.15458	0.15299

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.715	0.000
N2	-0.026	1.695	0.000
N3	-0.026	-1.605	0.000
H4	0.332	2.136	0.815
H5	0.332	2.136	-0.815
H6	-1.012	-1.462	0.000
H7	0.270	-2.077	-0.825
H8	0.270	-2.077	0.825

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9989	2.3275	1.6470	1.6470	2.4759	2.9131	2.9131
N2	0.9989		3.2992	0.9938	0.9938	3.3069	3.8723	3.8723
N3	2.3275	3.2992		3.8456	3.8456	0.9961	0.9952	0.9952
H4	1.6470	0.9938	3.8456		1.6302	3.9267	4.5220	4.2143
H5	1.6470	0.9938	3.8456	1.6302		3.9267	4.2143	4.5220
H6	2.4759	3.3069	0.9961	3.9267	3.9267		1.6431	1.6431
H7	2.9131	3.8723	0.9952	4.5220	4.2143	1.6431		1.6490
H8	2.9131	3.8723	0.9952	4.2143	4.5220	1.6431	1.6490

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	111.482	H1	N2	H5	111.482
H1	H3	N6	86.550	H1	H3	H7	116.654
H1	H3	H8	116.654	N2	H1	H3	164.011
H4	N2	H5	110.206	N6	H3	H7	111.206
N6	H3	H8	111.206	H7	H3	H8	111.878

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.044
2	N	-0.045
3	N	-0.149
4	H	0.015
5	H	0.015
6	H	0.004
7	H	0.058
8	H	0.058

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

	x	y	z	Total
	0.859	-2.041	0.000	2.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.701	3.532	0.000
y	3.532	-11.323	0.000
z	0.000	0.000	-12.454

Traceless
	x	y	z
x	-3.813	3.532	0.000
y	3.532	2.755	0.000
z	0.000	0.000	1.058

Polar
3z²-r²	2.115
x²-y²	-4.378
xy	3.532
xz	0.000
yz	0.000

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

	x	y	z
x	3.637	0.064	0.000
y	0.064	4.034	0.000
z	0.000	0.000	3.549

<r²> (average value of r²) Å²

<r²>	77.378
(<r²>)^1/2	8.796

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

using model chemistry: HF/aug-cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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