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 PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-112.993703
Energy at 298.15K
HF Energy	-112.993703
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.963201

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 PBEPBEultrafine/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	3335	0.00
3	A_g	1603	1593	0.00
4	A_g	1045	1039	0.00
5	A_g	412	410	0.00
6	A_g	132	131	0.00
7	A_u	3506	3484	3.69
8	A_u	1608	1598	18.23
9	A_u	211	209	68.77
10	A_u	65	65	23.15
11	B_g	3505	3484	0.00
12	B_g	1597	1588	0.00
13	B_g	85	84	0.00
14	B_u	3485	3463	33.88
15	B_u	3357	3337	50.26
16	B_u	1581	1571	15.17
17	B_u	1022	1016	257.77
18	B_u	117i	116i	215.10

Unscaled Zero Point Vibrational Energy (zpe) 14968.0 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 14876.7 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
4.48395	0.18453	0.18126

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

Geometric Data calculated at PBEPBEultrafine/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	0.207	2.164	0.819
H5	0.207	2.164	-0.819
H6	-0.698	-0.825	0.000
H7	-0.207	-2.164	-0.819
H8	-0.207	-2.164	0.819

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0288	2.5047	1.6444	1.6444	2.1616	3.2284	3.2284
N2	1.0288		3.1609	1.0265	1.0265	2.5047	3.8383	3.8383
N3	2.5047	3.1609		3.8383	3.8383	1.0288	1.0265	1.0265
H4	1.6444	1.0265	3.8383		1.6376	3.2284	4.6456	4.3474
H5	1.6444	1.0265	3.8383	1.6376		3.2284	4.3474	4.6456
H6	2.1616	2.5047	1.0288	3.2284	3.2284		1.6444	1.6444
H7	3.2284	3.8383	1.0265	4.6456	4.3474	1.6444		1.6376
H8	3.2284	3.8383	1.0265	4.3474	4.6456	1.6444	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	106.282	H1	N2	H5	106.282
H1	H3	N6	58.935	H1	H3	H7	127.017
H1	H3	H8	127.017	N2	H1	H3	121.065
H4	N2	H5	105.817	N6	H3	H7	106.282
N6	H3	H8	106.282	H7	H3	H8	105.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-17.790	3.032	0.000
y	3.032	-10.699	0.000
z	0.000	0.000	-13.063

Traceless
	x	y	z
x	-5.909	3.032	0.000
y	3.032	4.727	0.000
z	0.000	0.000	1.182

Polar
3z²-r²	2.363
x²-y²	-7.091
xy	3.032
xz	0.000
yz	0.000

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

	x	y	z
x	4.613	0.432	0.000
y	0.432	5.074	0.000
z	0.000	0.000	4.078

<r²> (average value of r²) Å²

<r²>	67.537
(<r²>)^1/2	8.218

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-112.994410
Energy at 298.15K	-112.999659
HF Energy	-112.994410
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.518675

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3484	4.58
2	A'	3450	3429	54.15
3	A'	3374	3354	5.14
4	A'	3302	3282	155.67
5	A'	1598	1589	12.51
6	A'	1586	1577	9.95
7	A'	1050	1044	75.19
8	A'	1043	1037	134.37
9	A'	391	389	50.16
10	A'	144	144	25.52
11	A'	110	110	48.03
12	A"	3508	3486	3.84
13	A"	3499	3478	0.13
14	A"	1620	1610	4.33
15	A"	1594	1584	16.62
16	A"	265	263	32.54
17	A"	124	123	35.03
18	A"	39	38	13.94

Unscaled Zero Point Vibrational Energy (zpe) 15101.0 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 15008.8 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
3.84389	0.17595	0.17411

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

Geometric Data calculated at PBEPBEultrafine/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	2.4433	2.8849	2.8849
N2	1.0222		3.2835	1.0152	1.0152	3.2875	3.8653	3.8653
N3	2.2889	3.2835		3.8471	3.8471	1.0170	1.0161	1.0161
H4	1.6871	1.0152	3.8471		1.6659	3.9257	4.5363	4.2150
H5	1.6871	1.0152	3.8471	1.6659		3.9257	4.2150	4.5363
H6	2.4433	3.2875	1.0170	3.9257	3.9257		1.6820	1.6820
H7	2.8849	3.8653	1.0161	4.5363	4.2150	1.6820		1.6876
H8	2.8849	3.8653	1.0161	4.2150	4.5363	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	111.807	H1	N2	H5	111.807
H1	H3	N6	86.255	H1	H3	H7	116.162
H1	H3	H8	116.162	N2	H1	H3	163.954
H4	N2	H5	110.268	N6	H3	H7	111.635
N6	H3	H8	111.635	H7	H3	H8	112.280

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	0.917	-2.385	0.000	2.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.055	3.223	0.000
y	3.223	-12.753	0.000
z	0.000	0.000	-13.095

Traceless
	x	y	z
x	-3.131	3.223	0.000
y	3.223	1.822	0.000
z	0.000	0.000	1.309

Polar
3z²-r²	2.618
x²-y²	-3.302
xy	3.223
xz	0.000
yz	0.000

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

	x	y	z
x	4.492	0.125	0.000
y	0.125	5.314	0.000
z	0.000	0.000	4.097

<r²> (average value of r²) Å²

<r²>	70.215
(<r²>)^1/2	8.379

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

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

States and conformations

Conformer 1 ()

Conformer 2 ()

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