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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-113.005601
Energy at 298.15K	-113.011232
HF Energy	-113.005601
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.727842

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	3481	3449	0.00
2	A_g	3356	3325	0.00
3	A_g	1641	1626	0.00
4	A_g	1092	1082	0.00
5	A_g	500	495	0.00
6	A_g	171	169	0.00
7	A_u	3509	3477	0.05
8	A_u	1660	1645	28.38
9	A_u	265	262	86.64
10	A_u	117	116	29.25
11	B_g	3509	3477	0.00
12	B_g	1648	1633	0.00
13	B_g	155	154	0.00
14	B_u	3480	3448	21.91
15	B_u	3361	3330	50.05
16	B_u	1611	1596	15.81
17	B_u	1066	1057	322.18
18	B_u	134	133	291.09

Unscaled Zero Point Vibrational Energy (zpe) 15377.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15237.2 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
4.53695	0.19963	0.19574

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	0.680	0.749	0.000
N2	0.000	1.518	0.000
N3	0.000	-1.518	0.000
H4	0.214	2.095	0.818
H5	0.214	2.095	-0.818
H6	-0.680	-0.749	0.000
H7	-0.214	-2.095	-0.818
H8	-0.214	-2.095	0.818

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0269	2.3662	1.6426	1.6426	2.0230	3.0907	3.0907
N2	1.0269		3.0355	1.0234	1.0234	2.3662	3.7099	3.7099
N3	2.3662	3.0355		3.7099	3.7099	1.0269	1.0234	1.0234
H4	1.6426	1.0234	3.7099		1.6354	3.0907	4.5175	4.2111
H5	1.6426	1.0234	3.7099	1.6354		3.0907	4.2111	4.5175
H6	2.0230	2.3662	1.0269	3.0907	3.0907		1.6426	1.6426
H7	3.0907	3.7099	1.0234	4.5175	4.2111	1.6426		1.6354
H8	3.0907	3.7099	1.0234	4.2111	4.5175	1.6426	1.6354

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	106.478	H1	N2	H5	106.478
H1	H3	N6	58.199	H1	H3	H7	126.876
H1	H3	H8	126.876	N2	H1	H3	121.801
H4	N2	H5	106.073	N6	H3	H7	106.478
N6	H3	H8	106.478	H7	H3	H8	106.073

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.199
2	N	-0.580
3	N	-0.580
4	H	0.190
5	H	0.190
6	H	0.199
7	H	0.190
8	H	0.190

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	-16.799	3.609	0.000
y	3.609	-9.559	0.000
z	0.000	0.000	-12.579

Traceless
	x	y	z
x	-5.730	3.609	0.000
y	3.609	5.130	0.000
z	0.000	0.000	0.600

Polar
3z²-r²	1.200
x²-y²	-7.240
xy	3.609
xz	0.000
yz	0.000

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

	x	y	z
x	2.656	0.208	0.000
y	0.208	4.098	0.000
z	0.000	0.000	3.065

<r²> (average value of r²) Å²

<r²>	62.810
(<r²>)^1/2	7.925

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-113.005601
Energy at 298.15K	-113.011222
HF Energy	-113.005601
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.729753

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'	3481	3449	0.09
2	A'	3480	3448	21.68
3	A'	3361	3330	50.19
4	A'	3356	3325	0.01
5	A'	1641	1626	0.00
6	A'	1611	1596	15.81
7	A'	1092	1082	0.00
8	A'	1066	1057	322.06
9	A'	500	495	0.00
10	A'	171	169	0.00
11	A'	133	132	291.22
12	A"	3510	3478	0.05
13	A"	3509	3477	0.00
14	A"	1660	1645	28.36
15	A"	1648	1633	0.00
16	A"	264	262	86.67
17	A"	154	152	0.00
18	A"	114	113	29.26

Unscaled Zero Point Vibrational Energy (zpe) 15375.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15235.2 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
4.53706	0.19965	0.19576

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	0.675	0.000
N2	-0.027	1.674	0.000
N3	-0.027	-1.585	0.000
H4	0.346	2.121	0.827
H5	0.346	2.121	-0.827
H6	-1.029	-1.424	0.000
H7	0.275	-2.060	-0.842
H8	0.275	-2.060	0.842

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0186	2.2686	1.6752	1.6752	2.4176	2.8637	2.8637
N2	1.0186		3.2593	1.0117	1.0117	3.2565	3.8400	3.8400
N3	2.2686	3.2593		3.8155	3.8155	1.0140	1.0132	1.0132
H4	1.6752	1.0117	3.8155		1.6546	3.8916	4.5026	4.1817
H5	1.6752	1.0117	3.8155	1.6546		3.8916	4.1817	4.5026
H6	2.4176	3.2565	1.0140	3.8916	3.8916		1.6773	1.6773
H7	2.8637	3.8400	1.0132	4.5026	4.1817	1.6773		1.6844
H8	2.8637	3.8400	1.0132	4.1817	4.5026	1.6773	1.6844

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	111.195	H1	N2	H5	111.195
H1	H3	N6	85.886	H1	H3	H7	116.174
H1	H3	H8	116.174	N2	H1	H3	163.824
H4	N2	H5	109.712	N6	H3	H7	111.663
N6	H3	H8	111.663	H7	H3	H8	112.450

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.199
2	N	-0.580
3	N	-0.580
4	H	0.190
5	H	0.190
6	H	0.199
7	H	0.190
8	H	0.190

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

	x	y	z	Total
	0.001	-0.002	0.000	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.799	3.612	0.000
y	3.612	-9.563	0.000
z	0.000	0.000	-12.578

Traceless
	x	y	z
x	-5.728	3.612	0.000
y	3.612	5.126	0.000
z	0.000	0.000	0.603

Polar
3z²-r²	1.205
x²-y²	-7.236
xy	3.612
xz	0.000
yz	0.000

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

	x	y	z
x	2.656	0.208	0.000
y	0.208	4.098	0.000
z	0.000	0.000	3.065

<r²> (average value of r²) Å²

<r²>	62.804
(<r²>)^1/2	7.925

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)