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/3-21G

	hartrees
Energy at 0K	-111.753551
Energy at 298.15K	-111.759242
HF Energy	-111.753551
Counterpoise corrected energy	-55.872165
CP Energy at 298.15K	-55.877569
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.993042

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3789	3431	0.00
2	A_g	3628	3285	0.00
3	A_g	1863	1687	0.00
4	A_g	1007	912	0.00
5	A_g	564	511	0.00
6	A_g	187	170	0.00
7	A_u	3786	3429	0.83
8	A_u	1890	1712	47.79
9	A_u	304	275	107.49
10	A_u	139	126	33.15
11	B_g	3785	3428	0.00
12	B_g	1874	1697	0.00
13	B_g	203	184	0.00
14	B_u	3791	3433	50.60
15	B_u	3633	3290	22.06
16	B_u	1846	1672	34.52
17	B_u	926	838	801.09
18	B_u	57	52	333.41

Unscaled Zero Point Vibrational Energy (zpe) 16635.9 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 15065.4 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/3-21G

A	B	C
4.69415	0.19594	0.19153

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

Geometric Data calculated at HF/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.636	0.761	0.000
N2	0.000	1.539	0.000
N3	0.000	-1.539	0.000
H4	0.073	2.096	0.831
H5	0.073	2.096	-0.831
H6	-0.636	-0.761	0.000
H7	-0.073	-2.096	-0.831
H8	-0.073	-2.096	0.831

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0043	2.3865	1.6701	1.6701	1.9842	3.0597	3.0597
N2	1.0043		3.0775	1.0036	1.0036	2.3865	3.7297	3.7297
N3	2.3865	3.0775		3.7297	3.7297	1.0043	1.0036	1.0036
H4	1.6701	1.0036	3.7297		1.6622	3.0597	4.5128	4.1955
H5	1.6701	1.0036	3.7297	1.6622		3.0597	4.1955	4.5128
H6	1.9842	2.3865	1.0043	3.0597	3.0597		1.6701	1.6701
H7	3.0597	3.7297	1.0036	4.5128	4.1955	1.6701		1.6622
H8	3.0597	3.7297	1.0036	4.1955	4.5128	1.6701	1.6622

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	112.566	H1	N2	H5	112.566
H1	H3	N6	54.742	H1	H3	H7	123.720
H1	H3	H8	123.720	N2	H1	H3	125.258
H4	N2	H5	111.817	N6	H3	H7	112.566
N6	H3	H8	112.566	H7	H3	H8	111.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.327
2	N	-0.905
3	N	-0.905
4	H	0.289
5	H	0.289
6	H	0.327
7	H	0.289
8	H	0.289

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	-15.964	3.161	0.000
y	3.161	-8.264	0.000
z	0.000	0.000	-11.553

Traceless
	x	y	z
x	-6.055	3.161	0.000
y	3.161	5.494	0.000
z	0.000	0.000	0.561

Polar
3z²-r²	1.122
x²-y²	-7.700
xy	3.161
xz	0.000
yz	0.000

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

	x	y	z
x	0.969	-0.397	0.000
y	-0.397	2.563	0.000
z	0.000	0.000	2.322

<r²> (average value of r²) Å²

<r²>	62.932
(<r²>)^1/2	7.933

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-111.753766
Energy at 298.15K	-111.759257
HF Energy	-111.753766
Counterpoise corrected energy	-55.872165
CP Energy at 298.15K	-55.877569
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.145858

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3433	6.16
2	A'	3743	3390	54.02
3	A'	3639	3295	0.68
4	A'	3589	3251	96.85
5	A'	1868	1692	16.06
6	A'	1854	1679	25.58
7	A'	1009	914	355.50
8	A'	949	860	382.52
9	A'	446	404	61.73
10	A'	164	149	32.09
11	A'	115	105	71.39
12	A"	3790	3432	4.02
13	A"	3771	3415	1.24
14	A"	1907	1727	24.43
15	A"	1860	1684	24.52
16	A"	347	314	57.48
17	A"	157	142	46.51
18	A"	47	43	27.54

Unscaled Zero Point Vibrational Energy (zpe) 16523.2 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 14963.4 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/3-21G

A	B	C
3.87859	0.17938	0.17709

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.166	0.681	0.000
N2	-0.023	1.665	0.000
N3	-0.023	-1.587	0.000
H4	0.288	2.128	0.828
H5	0.288	2.128	-0.828
H6	-1.008	-1.413	0.000
H7	0.294	-2.036	-0.835
H8	0.294	-2.036	0.835

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0018	2.2761	1.6715	1.6715	2.4009	2.8458	2.8458
N2	1.0018		3.2520	0.9985	0.9985	3.2317	3.8075	3.8075
N3	2.2761	3.2520		3.8189	3.8189	1.0003	1.0001	1.0001
H4	1.6715	0.9985	3.8189		1.6561	3.8606	4.4842	4.1643
H5	1.6715	0.9985	3.8189	1.6561		3.8606	4.1643	4.4842
H6	2.4009	3.2317	1.0003	3.8606	3.8606		1.6677	1.6677
H7	2.8458	3.8075	1.0001	4.4842	4.1643	1.6677		1.6709
H8	2.8458	3.8075	1.0001	4.1643	4.4842	1.6677	1.6709

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	113.361	H1	N2	H5	113.361
H1	H3	N6	84.747	H1	H3	H7	114.913
H1	H3	H8	114.913	N2	H1	H3	164.335
H4	N2	H5	112.057	N6	H3	H7	112.960
N6	H3	H8	112.960	H7	H3	H8	113.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.331
2	N	-0.918
3	N	-0.872
4	H	0.271
5	H	0.271
6	H	0.311
7	H	0.303
8	H	0.303

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

	x	y	z	Total
	1.146	-2.807	0.000	3.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.256	3.607	0.000
y	3.607	-10.410	0.000
z	0.000	0.000	-11.589

Traceless
	x	y	z
x	-3.257	3.607	0.000
y	3.607	2.513	0.000
z	0.000	0.000	0.744

Polar
3z²-r²	1.489
x²-y²	-3.847
xy	3.607
xz	0.000
yz	0.000

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

	x	y	z
x	1.485	0.005	0.000
y	0.005	2.051	0.000
z	0.000	0.000	2.339

<r²> (average value of r²) Å²

<r²>	67.637
(<r²>)^1/2	8.224

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

using model chemistry: HF/3-21G

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/3-21G

States and conformations

Conformer 1 ()

Conformer 2 ()

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