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/cc-pVDZ

	hartrees
Energy at 0K	-112.964416
Energy at 298.15K	-112.969999
HF Energy	-112.964416
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.632826

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3438	3418	0.00
2	A_g	3315	3295	0.00
3	A_g	1632	1622	0.00
4	A_g	1125	1119	0.00
5	A_g	476	473	0.00
6	A_g	172	171	0.00
7	A_u	3462	3442	1.00
8	A_u	1646	1637	12.81
9	A_u	261	260	79.23
10	A_u	119	119	29.09
11	B_g	3462	3441	0.00
12	B_g	1640	1630	0.00
13	B_g	168	168	0.00
14	B_u	3436	3416	19.17
15	B_u	3318	3299	58.79
16	B_u	1599	1590	4.45
17	B_u	1105	1099	206.69
18	B_u	100	99	298.88

Unscaled Zero Point Vibrational Energy (zpe) 15237.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15148.7 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/cc-pVDZ

A	B	C
4.48904	0.20077	0.19707

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.677	0.729	0.000
N2	0.000	1.513	0.000
N3	0.000	-1.513	0.000
H4	0.272	2.087	0.813
H5	0.272	2.087	-0.813
H6	-0.677	-0.729	0.000
H7	-0.272	-2.087	-0.813
H8	-0.272	-2.087	0.813

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0353	2.3423	1.6335	1.6335	1.9901	3.0816	3.0816
N2	1.0353		3.0259	1.0321	1.0321	2.3423	3.7010	3.7010
N3	2.3423	3.0259		3.7010	3.7010	1.0353	1.0321	1.0321
H4	1.6335	1.0321	3.7010		1.6262	3.0816	4.5132	4.2101
H5	1.6335	1.0321	3.7010	1.6262		3.0816	4.2101	4.5132
H6	1.9901	2.3423	1.0353	3.0816	3.0816		1.6335	1.6335
H7	3.0816	3.7010	1.0321	4.5132	4.2101	1.6335		1.6262
H8	3.0816	3.7010	1.0321	4.2101	4.5132	1.6335	1.6262

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	104.394	H1	N2	H5	104.394
H1	H3	N6	57.616	H1	H3	H7	127.520
H1	H3	H8	127.520	N2	H1	H3	122.384
H4	N2	H5	103.960	N6	H3	H7	104.394
N6	H3	H8	104.394	H7	H3	H8	103.960

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.073
2	N	-0.218
3	N	-0.218
4	H	0.073
5	H	0.073
6	H	0.073
7	H	0.073
8	H	0.073

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	-16.069	3.927	0.000
y	3.927	-9.835	0.000
z	0.000	0.000	-12.641

Traceless
	x	y	z
x	-4.831	3.927	0.000
y	3.927	4.520	0.000
z	0.000	0.000	0.312

Polar
3z²-r²	0.623
x²-y²	-6.234
xy	3.927
xz	0.000
yz	0.000

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

	x	y	z
x	2.322	0.217	0.000
y	0.217	3.987	0.000
z	0.000	0.000	2.936

<r²> (average value of r²) Å²

<r²>	62.420
(<r²>)^1/2	7.901

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-112.964053
Energy at 298.15K	-112.969325
HF Energy	-112.964053
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.675551

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3452	0.65
2	A'	3384	3364	31.26
3	A'	3347	3327	1.80
4	A'	3248	3229	151.78
5	A'	1634	1624	8.68
6	A'	1616	1606	7.37
7	A'	1167	1161	80.75
8	A'	1088	1082	65.39
9	A'	371	369	55.26
10	A'	163	162	2.87
11	A'	88	87	55.73
12	A"	3472	3452	0.32
13	A"	3431	3412	7.59
14	A"	1665	1656	3.01
15	A"	1622	1613	11.71
16	A"	310	309	41.09
17	A"	126	125	34.23
18	A"	25	25	21.29

Unscaled Zero Point Vibrational Energy (zpe) 15115.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15027.6 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/cc-pVDZ

A	B	C
3.68854	0.18144	0.18002

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.673	0.000
N2	-0.028	1.678	0.000
N3	-0.028	-1.585	0.000
H4	0.362	2.121	0.829
H5	0.362	2.121	-0.829
H6	-1.036	-1.429	0.000
H7	0.271	-2.069	-0.845
H8	0.271	-2.069	0.845

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0242	2.2668	1.6792	1.6792	2.4232	2.8713	2.8713
N2	1.0242		3.2632	1.0174	1.0174	3.2666	3.8530	3.8530
N3	2.2668	3.2632		3.8174	3.8174	1.0198	1.0190	1.0190
H4	1.6792	1.0174	3.8174		1.6573	3.9043	4.5128	4.1909
H5	1.6792	1.0174	3.8174	1.6573		3.9043	4.1909	4.5128
H6	2.4232	3.2666	1.0198	3.9043	3.9043		1.6828	1.6828
H7	2.8713	3.8530	1.0190	4.5128	4.1909	1.6828		1.6908
H8	2.8713	3.8530	1.0190	4.1909	4.5128	1.6828	1.6908

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	110.669	H1	N2	H5	110.669
H1	H3	N6	86.199	H1	H3	H7	116.588
H1	H3	H8	116.588	N2	H1	H3	163.893
H4	N2	H5	109.069	N6	H3	H7	111.262
N6	H3	H8	111.262	H7	H3	H8	112.127

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.049
2	N	-0.238
3	N	-0.175
4	H	0.056
5	H	0.056
6	H	0.089
7	H	0.081
8	H	0.081

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

	x	y	z	Total
	1.132	-3.215	0.000	3.408
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.259	3.487	0.000
y	3.487	-12.346	0.000
z	0.000	0.000	-12.723

Traceless
	x	y	z
x	-1.724	3.487	0.000
y	3.487	1.145	0.000
z	0.000	0.000	0.579

Polar
3z²-r²	1.158
x²-y²	-1.913
xy	3.487
xz	0.000
yz	0.000

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

	x	y	z
x	2.617	0.166	0.000
y	0.166	3.500	0.000
z	0.000	0.000	2.981

<r²> (average value of r²) Å²

<r²>	67.723
(<r²>)^1/2	8.229

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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