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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-112.987519
Energy at 298.15K	-112.993179
HF Energy	-112.987519
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.814151

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3483	3446	0.00
2	A_g	3356	3321	0.00
3	A_g	1712	1694	0.00
4	A_g	1151	1139	0.00
5	A_g	534	528	0.00
6	A_g	172	170	0.00
7	A_u	3509	3472	2.10
8	A_u	1734	1716	44.80
9	A_u	277	274	102.09
10	A_u	116	115	33.27
11	B_g	3508	3472	0.00
12	B_g	1719	1701	0.00
13	B_g	145	143	0.00
14	B_u	3481	3445	12.56
15	B_u	3360	3325	48.06
16	B_u	1680	1663	27.76
17	B_u	1118	1106	390.66
18	B_u	132	131	321.81

Unscaled Zero Point Vibrational Energy (zpe) 15592.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15430.2 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 PBEPBE/6-311G*

A	B	C
4.53265	0.20139	0.19741

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.683	0.745	0.000
N2	0.000	1.511	0.000
N3	0.000	-1.511	0.000
H4	0.206	2.088	0.819
H5	0.206	2.088	-0.819
H6	-0.683	-0.745	0.000
H7	-0.206	-2.088	-0.819
H8	-0.206	-2.088	0.819

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0259	2.3563	1.6439	1.6439	2.0204	3.0795	3.0795
N2	1.0259		3.0211	1.0228	1.0228	2.3563	3.6962	3.6962
N3	2.3563	3.0211		3.6962	3.6962	1.0259	1.0228	1.0228
H4	1.6439	1.0228	3.6962		1.6376	3.0795	4.5044	4.1962
H5	1.6439	1.0228	3.6962	1.6376		3.0795	4.1962	4.5044
H6	2.0204	2.3563	1.0259	3.0795	3.0795		1.6439	1.6439
H7	3.0795	3.6962	1.0228	4.5044	4.1962	1.6439		1.6376
H8	3.0795	3.6962	1.0228	4.1962	4.5044	1.6439	1.6376

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	106.721	H1	N2	H5	106.721
H1	H3	N6	58.548	H1	H3	H7	126.768
H1	H3	H8	126.768	N2	H1	H3	121.452
H4	N2	H5	106.364	N6	H3	H7	106.721
N6	H3	H8	106.721	H7	H3	H8	106.364

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.343
2	N	-0.981
3	N	-0.981
4	H	0.319
5	H	0.319
6	H	0.343
7	H	0.319
8	H	0.319

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	-17.053	3.820	0.000
y	3.820	-9.310	0.000
z	0.000	0.000	-12.537

Traceless
	x	y	z
x	-6.130	3.820	0.000
y	3.820	5.485	0.000
z	0.000	0.000	0.644

Polar
3z²-r²	1.289
x²-y²	-7.743
xy	3.820
xz	0.000
yz	0.000

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

	x	y	z
x	2.480	0.192	0.000
y	0.192	3.940	0.000
z	0.000	0.000	2.930

<r²> (average value of r²) Å²

<r²>	62.374
(<r²>)^1/2	7.898

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-112.987519
Energy at 298.15K	-112.993171
HF Energy	-112.987519
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.823710

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3447	0.02
2	A'	3482	3445	12.49
3	A'	3360	3325	48.26
4	A'	3356	3321	0.00
5	A'	1712	1694	0.00
6	A'	1680	1663	27.77
7	A'	1151	1139	0.00
8	A'	1118	1106	390.77
9	A'	534	528	0.00
10	A'	172	171	0.00
11	A'	131	130	321.98
12	A"	3509	3473	2.08
13	A"	3508	3472	0.01
14	A"	1734	1716	44.79
15	A"	1719	1701	0.00
16	A"	276	274	101.97
17	A"	143	141	0.00
18	A"	114	112	33.35

Unscaled Zero Point Vibrational Energy (zpe) 15590.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15428.6 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 PBEPBE/6-311G*

A	B	C
4.53176	0.20160	0.19762

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.673	0.000
N2	-0.028	1.672	0.000
N3	-0.028	-1.581	0.000
H4	0.350	2.116	0.827
H5	0.350	2.116	-0.827
H6	-1.029	-1.422	0.000
H7	0.272	-2.059	-0.841
H8	0.272	-2.059	0.841

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0178	2.2632	1.6722	1.6722	2.4137	2.8604	2.8604
N2	1.0178		3.2530	1.0115	1.0115	3.2514	3.8358	3.8358
N3	2.2632	3.2530		3.8070	3.8070	1.0136	1.0128	1.0128
H4	1.6722	1.0115	3.8070		1.6532	3.8856	4.4960	4.1751
H5	1.6722	1.0115	3.8070	1.6532		3.8856	4.1751	4.4960
H6	2.4137	3.2514	1.0136	3.8856	3.8856		1.6750	1.6750
H7	2.8604	3.8358	1.0128	4.4960	4.1751	1.6750		1.6828
H8	2.8604	3.8358	1.0128	4.1751	4.4960	1.6750	1.6828

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	110.983	H1	N2	H5	110.983
H1	H3	N6	85.960	H1	H3	H7	116.340
H1	H3	H8	116.340	N2	H1	H3	163.786
H4	N2	H5	109.617	N6	H3	H7	111.501
N6	H3	H8	111.501	H7	H3	H8	112.355

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.343
2	N	-0.981
3	N	-0.981
4	H	0.319
5	H	0.319
6	H	0.343
7	H	0.319
8	H	0.319

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	-17.052	3.814	0.000
y	3.814	-9.312	0.000
z	0.000	0.000	-12.538

Traceless
	x	y	z
x	-6.127	3.814	0.000
y	3.814	5.483	0.000
z	0.000	0.000	0.644

Polar
3z²-r²	1.288
x²-y²	-7.740
xy	3.814
xz	0.000
yz	0.000

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

	x	y	z
x	2.480	0.192	0.000
y	0.192	3.940	0.000
z	0.000	0.000	2.930

<r²> (average value of r²) Å²

<r²>	62.322
(<r²>)^1/2	7.894

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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