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/aug-cc-pVDZ

	hartrees
Energy at 0K	-112.993699
Energy at 298.15K
HF Energy	-112.993699
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.965724

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3485	3464	0.00
2	A_g	3355	3334	0.00
3	A_g	1603	1593	0.00
4	A_g	1045	1038	0.00
5	A_g	415	412	0.00
6	A_g	132	131	0.00
7	A_u	3504	3483	3.70
8	A_u	1608	1598	18.24
9	A_u	212	210	65.69
10	A_u	64	64	26.15
11	B_g	3504	3483	0.00
12	B_g	1597	1587	0.00
13	B_g	86	86	0.00
14	B_u	3484	3463	34.53
15	B_u	3357	3336	49.98
16	B_u	1581	1571	15.20
17	B_u	1021	1015	258.30
18	B_u	109i	109i	214.86

Unscaled Zero Point Vibrational Energy (zpe) 14970.6 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 14879.3 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 PBEPBE/aug-cc-pVDZ

A	B	C
4.48473	0.18460	0.18133

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.698	0.825	0.000
N2	0.000	1.580	0.000
N3	0.000	-1.580	0.000
H4	0.206	2.164	0.819
H5	0.206	2.164	-0.819
H6	-0.698	-0.825	0.000
H7	-0.206	-2.164	-0.819
H8	-0.206	-2.164	0.819

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0287	2.5041	1.6448	1.6448	2.1612	3.2279	3.2279
N2	1.0287		3.1601	1.0265	1.0265	2.5041	3.8379	3.8379
N3	2.5041	3.1601		3.8379	3.8379	1.0287	1.0265	1.0265
H4	1.6448	1.0265	3.8379		1.6376	3.2279	4.6453	4.3471
H5	1.6448	1.0265	3.8379	1.6376		3.2279	4.3471	4.6453
H6	2.1612	2.5041	1.0287	3.2279	3.2279		1.6448	1.6448
H7	3.2279	3.8379	1.0265	4.6453	4.3471	1.6448		1.6376
H8	3.2279	3.8379	1.0265	4.3471	4.6453	1.6448	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	106.319	H1	N2	H5	106.319
H1	H3	N6	58.942	H1	H3	H7	127.023
H1	H3	H8	127.023	N2	H1	H3	121.058
H4	N2	H5	105.811	N6	H3	H7	106.319
N6	H3	H8	106.319	H7	H3	H8	105.811

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.023
2	N	-0.019
3	N	-0.019
4	H	-0.002
5	H	-0.002
6	H	0.023
7	H	-0.002
8	H	-0.002

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	-17.792	3.024	0.000
y	3.024	-10.695	0.000
z	0.000	0.000	-13.063

Traceless
	x	y	z
x	-5.913	3.024	0.000
y	3.024	4.733	0.000
z	0.000	0.000	1.180

Polar
3z²-r²	2.360
x²-y²	-7.097
xy	3.024
xz	0.000
yz	0.000

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

	x	y	z
x	4.614	0.433	0.000
y	0.433	5.075	0.000
z	0.000	0.000	4.078

<r²> (average value of r²) Å²

<r²>	67.518
(<r²>)^1/2	8.217

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-112.994406
Energy at 298.15K	-112.999631
HF Energy	-112.994406
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.517973

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3483	4.58
2	A'	3450	3429	54.14
3	A'	3374	3353	5.16
4	A'	3302	3282	155.42
5	A'	1598	1588	12.34
6	A'	1586	1577	10.11
7	A'	1050	1044	74.97
8	A'	1042	1036	134.51
9	A'	391	389	49.97
10	A'	144	143	26.36
11	A'	111	111	47.47
12	A"	3507	3485	3.86
13	A"	3500	3478	0.12
14	A"	1620	1610	4.39
15	A"	1594	1584	16.55
16	A"	265	264	32.26
17	A"	123	122	36.09
18	A"	26	26	13.12

Unscaled Zero Point Vibrational Energy (zpe) 15094.0 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 15001.9 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/aug-cc-pVDZ

A	B	C
3.84461	0.17593	0.17409

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.171	0.683	0.000
N2	-0.026	1.686	0.000
N3	-0.026	-1.597	0.000
H4	0.334	2.141	0.833
H5	0.334	2.141	-0.833
H6	-1.032	-1.444	0.000
H7	0.280	-2.073	-0.844
H8	0.280	-2.073	0.844

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0222	2.2889	1.6871	1.6871	2.4432	2.8848	2.8848
N2	1.0222		3.2834	1.0152	1.0152	3.2874	3.8652	3.8652
N3	2.2889	3.2834		3.8470	3.8470	1.0170	1.0161	1.0161
H4	1.6871	1.0152	3.8470		1.6658	3.9256	4.5361	4.2149
H5	1.6871	1.0152	3.8470	1.6658		3.9256	4.2149	4.5361
H6	2.4432	3.2874	1.0170	3.9256	3.9256		1.6820	1.6820
H7	2.8848	3.8652	1.0161	4.5361	4.2149	1.6820		1.6876
H8	2.8848	3.8652	1.0161	4.2149	4.5361	1.6820	1.6876

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	111.805	H1	N2	H5	111.805
H1	H3	N6	86.254	H1	H3	H7	116.161
H1	H3	H8	116.161	N2	H1	H3	163.961
H4	N2	H5	110.263	N6	H3	H7	111.637
N6	H3	H8	111.637	H7	H3	H8	112.281

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.005
2	N	0.078
3	N	-0.038
4	H	-0.027
5	H	-0.027
6	H	-0.020
7	H	0.014
8	H	0.014

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

	x	y	z	Total
	0.916	-2.382	0.000	2.552
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.058	3.222	0.000
y	3.222	-12.749	0.000
z	0.000	0.000	-13.094

Traceless
	x	y	z
x	-3.136	3.222	0.000
y	3.222	1.827	0.000
z	0.000	0.000	1.309

Polar
3z²-r²	2.618
x²-y²	-3.309
xy	3.222
xz	0.000
yz	0.000

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

	x	y	z
x	4.491	0.125	0.000
y	0.125	5.313	0.000
z	0.000	0.000	4.097

<r²> (average value of r²) Å²

<r²>	70.221
(<r²>)^1/2	8.380

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

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

States and conformations

Conformer 1 ()

Conformer 2 ()

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