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 HF/cc-pVTZ

	hartrees
Energy at 0K	-112.440429
Energy at 298.15K	-112.445423
HF Energy	-112.440429
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.659769

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3803	3461	0.00
2	A_g	3681	3350	0.00
3	A_g	1800	1638	0.00
4	A_g	1156	1052	0.00
5	A_g	390	355	0.00
6	A_g	107	97	0.00
7	A_u	3806	3464	4.90
8	A_u	1810	1647	34.06
9	A_u	201	183	96.15
10	A_u	80	73	20.88
11	B_g	3806	3464	0.00
12	B_g	1800	1638	0.00
13	B_g	103	94	0.00
14	B_u	3803	3461	25.64
15	B_u	3682	3351	6.70
16	B_u	1785	1625	27.17
17	B_u	1138	1036	384.75
18	B_u	13	12	202.73

Unscaled Zero Point Vibrational Energy (zpe) 16481.0 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 14999.4 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 HF/cc-pVTZ

A	B	C
4.72577	0.16483	0.16218

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.673	0.942	0.000
N2	0.000	1.681	0.000
N3	0.000	-1.681	0.000
H4	0.166	2.247	0.806
H5	0.166	2.247	-0.806
H6	-0.673	-0.942	0.000
H7	-0.166	-2.247	-0.806
H8	-0.166	-2.247	0.806

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9998	2.7074	1.6156	1.6156	2.3154	3.3944	3.3944
N2	0.9998		3.3613	0.9990	0.9990	2.7074	4.0129	4.0129
N3	2.7074	3.3613		4.0129	4.0129	0.9998	0.9990	0.9990
H4	1.6156	0.9990	4.0129		1.6119	3.3944	4.7858	4.5061
H5	1.6156	0.9990	4.0129	1.6119		3.3944	4.5061	4.7858
H6	2.3154	2.7074	0.9998	3.3944	3.3944		1.6156	1.6156
H7	3.3944	4.0129	0.9990	4.7858	4.5061	1.6156		1.6119
H8	3.3944	4.0129	0.9990	4.5061	4.7858	1.6156	1.6119

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	107.860	H1	N2	H5	107.860
H1	H3	N6	56.749	H1	H3	H7	126.192
H1	H3	H8	126.192	N2	H1	H3	123.251
H4	N2	H5	107.566	N6	H3	H7	107.860
N6	H3	H8	107.860	H7	H3	H8	107.566

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.183
2	N	-0.509
3	N	-0.509
4	H	0.163
5	H	0.163
6	H	0.183
7	H	0.163
8	H	0.163

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	-16.595	3.484	0.000
y	3.484	-9.095	0.000
z	0.000	0.000	-12.198

Traceless
	x	y	z
x	-5.948	3.484	0.000
y	3.484	5.302	0.000
z	0.000	0.000	0.647

Polar
3z²-r²	1.293
x²-y²	-7.500
xy	3.484
xz	0.000
yz	0.000

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

	x	y	z
x	2.738	-0.008	0.000
y	-0.008	3.554	0.000
z	0.000	0.000	3.108

<r²> (average value of r²) Å²

<r²>	73.016
(<r²>)^1/2	8.545

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-112.440435
Energy at 298.15K	-112.445402
HF Energy	-112.440435
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.141569

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3807	3464	6.27
2	A'	3790	3449	36.88
3	A'	3685	3353	0.16
4	A'	3672	3342	22.35
5	A'	1798	1636	13.04
6	A'	1789	1628	20.90
7	A'	1159	1055	157.57
8	A'	1139	1036	194.82
9	A'	333	303	44.25
10	A'	110	100	15.55
11	A'	41	38	85.37
12	A"	3809	3466	4.84
13	A"	3800	3458	0.54
14	A"	1818	1654	15.99
15	A"	1794	1633	19.13
16	A"	230	209	58.03
17	A"	106	96	38.92
18	A"	42	38	12.05

Unscaled Zero Point Vibrational Energy (zpe) 16460.0 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 14980.2 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 HF/cc-pVTZ

A	B	C
4.10866	0.15505	0.15345

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.715	0.000
N2	-0.026	1.690	0.000
N3	-0.026	-1.600	0.000
H4	0.333	2.128	0.811
H5	0.333	2.128	-0.811
H6	-1.007	-1.457	0.000
H7	0.268	-2.071	-0.821
H8	0.268	-2.071	0.821

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9938	2.3236	1.6373	1.6373	2.4693	2.9062	2.9062
N2	0.9938		3.2903	0.9889	0.9889	3.2960	3.8605	3.8605
N3	2.3236	3.2903		3.8324	3.8324	0.9915	0.9907	0.9907
H4	1.6373	0.9889	3.8324		1.6216	3.9119	4.5053	4.1994
H5	1.6373	0.9889	3.8324	1.6216		3.9119	4.1994	4.5053
H6	2.4693	3.2960	0.9915	3.9119	3.9119		1.6360	1.6360
H7	2.9062	3.8605	0.9907	4.5053	4.1994	1.6360		1.6417
H8	2.9062	3.8605	0.9907	4.1994	4.5053	1.6360	1.6417

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	111.347	H1	N2	H5	111.347
H1	H3	N6	86.453	H1	H3	H7	116.649
H1	H3	H8	116.649	N2	H1	H3	163.984
H4	N2	H5	110.155	N6	H3	H7	111.242
N6	H3	H8	111.242	H7	H3	H8	111.897

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.178
2	N	-0.522
3	N	-0.485
4	H	0.158
5	H	0.158
6	H	0.177
7	H	0.167
8	H	0.167

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

	x	y	z	Total
	0.847	-2.098	0.000	2.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.183	3.586	0.000
y	3.586	-10.778	0.000
z	0.000	0.000	-12.213

Traceless
	x	y	z
x	-3.687	3.586	0.000
y	3.586	2.920	0.000
z	0.000	0.000	0.767

Polar
3z²-r²	1.534
x²-y²	-4.405
xy	3.586
xz	0.000
yz	0.000

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

	x	y	z
x	2.852	0.033	0.000
y	0.033	3.440	0.000
z	0.000	0.000	3.121

<r²> (average value of r²) Å²

<r²>	76.844
(<r²>)^1/2	8.766

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

using model chemistry: HF/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: HF/cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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