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/cc-pVTZ

	hartrees
Energy at 0K	-113.020394
Energy at 298.15K	-113.025712
HF Energy	-113.020394
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.351122

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3479	3455	0.00
2	A_g	3360	3337	0.00
3	A_g	1633	1622	0.00
4	A_g	1078	1070	0.00
5	A_g	453	450	0.00
6	A_g	148	147	0.00
7	A_u	3502	3478	0.55
8	A_u	1647	1636	22.97
9	A_u	236	235	75.01
10	A_u	105	104	26.05
11	B_g	3502	3477	0.00
12	B_g	1638	1626	0.00
13	B_g	135	134	0.00
14	B_u	3478	3454	26.16
15	B_u	3363	3340	45.45
16	B_u	1609	1598	13.70
17	B_u	1057	1050	266.80
18	B_u	53	52	243.16

Unscaled Zero Point Vibrational Energy (zpe) 15237.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15132.3 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 PBEPBEultrafine/cc-pVTZ

A	B	C
4.53680	0.19070	0.18721

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.687	0.794	0.000
N2	0.000	1.554	0.000
N3	0.000	-1.554	0.000
H4	0.213	2.133	0.816
H5	0.213	2.133	-0.816
H6	-0.687	-0.794	0.000
H7	-0.213	-2.133	-0.816
H8	-0.213	-2.133	0.816

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0249	2.4466	1.6376	1.6376	2.0996	3.1684	3.1684
N2	1.0249		3.1087	1.0221	1.0221	2.4466	3.7820	3.7820
N3	2.4466	3.1087		3.7820	3.7820	1.0249	1.0221	1.0221
H4	1.6376	1.0221	3.7820		1.6310	3.1684	4.5861	4.2863
H5	1.6376	1.0221	3.7820	1.6310		3.1684	4.2863	4.5861
H6	2.0996	2.4466	1.0249	3.1684	3.1684		1.6376	1.6376
H7	3.1684	3.7820	1.0221	4.5861	4.2863	1.6376		1.6310
H8	3.1684	3.7820	1.0221	4.2863	4.5861	1.6376	1.6310

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	106.264	H1	N2	H5	106.264
H1	H3	N6	58.400	H1	H3	H7	126.972
H1	H3	H8	126.972	N2	H1	H3	121.600
H4	N2	H5	105.855	N6	H3	H7	106.264
N6	H3	H8	106.264	H7	H3	H8	105.855

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.153
2	N	-0.436
3	N	-0.436
4	H	0.142
5	H	0.142
6	H	0.153
7	H	0.142
8	H	0.142

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	-16.901	3.331	0.000
y	3.331	-9.920	0.000
z	0.000	0.000	-12.684

Traceless
	x	y	z
x	-5.599	3.331	0.000
y	3.331	4.873	0.000
z	0.000	0.000	0.726

Polar
3z²-r²	1.453
x²-y²	-6.981
xy	3.331
xz	0.000
yz	0.000

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

	x	y	z
x	3.173	0.218	0.000
y	0.218	4.445	0.000
z	0.000	0.000	3.441

<r²> (average value of r²) Å²

<r²>	65.285
(<r²>)^1/2	8.080

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-113.020322
Energy at 298.15K
HF Energy	-113.020322
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.753980

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3482	2.77
2	A'	3442	3418	32.43
3	A'	3385	3362	2.33
4	A'	3309	3286	131.48
5	A'	1633	1621	10.02
6	A'	1617	1606	13.74
7	A'	1098	1091	98.04
8	A'	1049	1042	118.48
9	A'	379	376	44.53
10	A'	150	149	12.27
11	A'	37i	37i	90.90
12	A"	3509	3485	2.08
13	A"	3488	3464	0.61
14	A"	1662	1650	7.61
15	A"	1627	1616	17.04
16	A"	279	277	38.97
17	A"	122	121	40.93
18	A"	43	43	13.49

Unscaled Zero Point Vibrational Energy (zpe) 15129.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15025.5 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/cc-pVTZ

A	B	C
3.93248	0.17872	0.17673

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.683	0.000
N2	-0.027	1.681	0.000
N3	-0.027	-1.591	0.000
H4	0.345	2.127	0.826
H5	0.345	2.127	-0.826
H6	-1.028	-1.435	0.000
H7	0.275	-2.066	-0.840
H8	0.275	-2.066	0.840

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0168	2.2821	1.6728	1.6728	2.4330	2.8765	2.8765
N2	1.0168		3.2712	1.0103	1.0103	3.2720	3.8516	3.8516
N3	2.2821	3.2712		3.8264	3.8264	1.0126	1.0118	1.0118
H4	1.6728	1.0103	3.8264		1.6523	3.9056	4.5125	4.1936
H5	1.6728	1.0103	3.8264	1.6523		3.9056	4.1936	4.5125
H6	2.4330	3.2720	1.0126	3.9056	3.9056		1.6741	1.6741
H7	2.8765	3.8516	1.0118	4.5125	4.1936	1.6741		1.6806
H8	2.8765	3.8516	1.0118	4.1936	4.5125	1.6741	1.6806

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	111.217	H1	N2	H5	111.217
H1	H3	N6	86.104	H1	H3	H7	116.252
H1	H3	H8	116.252	N2	H1	H3	163.862
H4	N2	H5	109.721	N6	H3	H7	111.579
N6	H3	H8	111.579	H7	H3	H8	112.305

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.141
2	N	-0.470
3	N	-0.395
4	H	0.134
5	H	0.134
6	H	0.161
7	H	0.147
8	H	0.147

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

	x	y	z	Total
	0.811	-2.403	0.000	2.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.394	3.345	0.000
y	3.345	-11.700	0.000
z	0.000	0.000	-12.714

Traceless
	x	y	z
x	-3.187	3.345	0.000
y	3.345	2.354	0.000
z	0.000	0.000	0.833

Polar
3z²-r²	1.666
x²-y²	-3.694
xy	3.345
xz	0.000
yz	0.000

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

	x	y	z
x	3.234	0.142	0.000
y	0.142	4.277	0.000
z	0.000	0.000	3.463

<r²> (average value of r²) Å²

<r²>	68.816
(<r²>)^1/2	8.296

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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