CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no
1	2	no

Conformer 1 ()

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Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-112.450414
Energy at 298.15K
HF Energy	-112.450414
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.500899

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-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3805	3457	0.00
2	A_g	3684	3346	0.00
3	A_g	1795	1631	0.00
4	A_g	1142	1037	0.00
5	A_g	375	341	0.00
6	A_g	99	90	0.00
7	A_u	3809	3460	8.69
8	A_u	1804	1638	33.17
9	A_u	192	175	94.30
10	A_u	74	68	19.24
11	B_g	3809	3460	0.00
12	B_g	1794	1630	0.00
13	B_g	95	86	0.00
14	B_u	3806	3457	30.70
15	B_u	3685	3347	6.99
16	B_u	1783	1619	28.68
17	B_u	1124	1021	385.83
18	B_u	44i	40i	189.48

Unscaled Zero Point Vibrational Energy (zpe) 16415.2 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 14911.6 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 HF/cc-pVQZ

A	B	C
4.72866	0.16121	0.15866

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.674	0.963	0.000
N2	0.000	1.700	0.000
N3	0.000	-1.700	0.000
H4	0.160	2.266	0.806
H5	0.160	2.266	-0.806
H6	-0.674	-0.963	0.000
H7	-0.160	-2.266	-0.806
H8	-0.160	-2.266	0.806

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9989	2.7475	1.6163	1.6163	2.3510	3.4316	3.4316
N2	0.9989		3.4008	0.9981	0.9981	2.7475	4.0511	4.0511
N3	2.7475	3.4008		4.0511	4.0511	0.9989	0.9981	0.9981
H4	1.6163	0.9981	4.0511		1.6126	3.4316	4.8217	4.5441
H5	1.6163	0.9981	4.0511	1.6126		3.4316	4.5441	4.8217
H6	2.3510	2.7475	0.9989	3.4316	3.4316		1.6163	1.6163
H7	3.4316	4.0511	0.9981	4.8217	4.5441	1.6163		1.6126
H8	3.4316	4.0511	0.9981	4.5441	4.8217	1.6163	1.6126

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	108.072	H1	N2	H5	108.072
H1	H3	N6	56.632	H1	H3	H7	126.097
H1	H3	H8	126.097	N2	H1	H3	123.368
H4	N2	H5	107.773	N6	H3	H7	108.072
N6	H3	H8	108.072	H7	H3	H8	107.773

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.192
2	N	-0.529
3	N	-0.529
4	H	0.168
5	H	0.168
6	H	0.192
7	H	0.168
8	H	0.168

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	-16.847	3.365	0.000
y	3.365	-9.244	0.000
z	0.000	0.000	-12.260

Traceless
	x	y	z
x	-6.095	3.365	0.000
y	3.365	5.309	0.000
z	0.000	0.000	0.786

Polar
3z²-r²	1.572
x²-y²	-7.603
xy	3.365
xz	0.000
yz	0.000

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

	x	y	z
x	3.127	0.051	0.000
y	0.051	3.758	0.000
z	0.000	0.000	3.306

<r²> (average value of r²) Å²

<r²>	74.476
(<r²>)^1/2	8.630

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-112.450478
Energy at 298.15K	-112.455416
HF Energy	-112.450478
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.055890

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-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3460	8.27
2	A'	3795	3447	42.33
3	A'	3687	3349	0.49
4	A'	3676	3340	21.64
5	A'	1793	1629	13.53
6	A'	1786	1622	20.91
7	A'	1142	1038	148.68
8	A'	1129	1026	209.88
9	A'	326	296	43.08
10	A'	104	94	20.80
11	A'	56	50	75.88
12	A"	3811	3462	6.84
13	A"	3805	3457	1.88
14	A"	1811	1645	15.89
15	A"	1791	1627	18.74
16	A"	219	199	57.03
17	A"	101	92	37.61
18	A"	38	34	10.77

Unscaled Zero Point Vibrational Energy (zpe) 16437.9 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 14932.2 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-pVQZ

A	B	C
4.11744	0.15295	0.15138

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.716	0.000
N2	-0.025	1.691	0.000
N3	-0.025	-1.602	0.000
H4	0.328	2.131	0.811
H5	0.328	2.131	-0.811
H6	-1.006	-1.458	0.000
H7	0.269	-2.071	-0.821
H8	0.269	-2.071	0.821

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9934	2.3260	1.6383	1.6383	2.4704	2.9074	2.9074
N2	0.9934		3.2923	0.9884	0.9884	3.2973	3.8614	3.8614
N3	2.3260	3.2923		3.8357	3.8357	0.9909	0.9902	0.9902
H4	1.6383	0.9884	3.8357		1.6225	3.9131	4.5078	4.2021
H5	1.6383	0.9884	3.8357	1.6225		3.9131	4.2021	4.5078
H6	2.4704	3.2973	0.9909	3.9131	3.9131		1.6357	1.6357
H7	2.9074	3.8614	0.9902	4.5078	4.2021	1.6357		1.6410
H8	2.9074	3.8614	0.9902	4.2021	4.5078	1.6357	1.6410

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	111.525	H1	N2	H5	111.525
H1	H3	N6	86.406	H1	H3	H7	116.599
H1	H3	H8	116.599	N2	H1	H3	164.005
H4	N2	H5	110.332	N6	H3	H7	111.305
N6	H3	H8	111.305	H7	H3	H8	111.922

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.197
2	N	-0.552
3	N	-0.496
4	H	0.168
5	H	0.168
6	H	0.185
7	H	0.166
8	H	0.166

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

	x	y	z	Total
	0.835	-2.019	0.000	2.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.411	3.521	0.000
y	3.521	-10.972	0.000
z	0.000	0.000	-12.272

Traceless
	x	y	z
x	-3.789	3.521	0.000
y	3.521	2.869	0.000
z	0.000	0.000	0.920

Polar
3z²-r²	1.839
x²-y²	-4.439
xy	3.521
xz	0.000
yz	0.000

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

	x	y	z
x	3.190	0.048	0.000
y	0.048	3.719	0.000
z	0.000	0.000	3.316

<r²> (average value of r²) Å²

<r²>	77.828
(<r²>)^1/2	8.822

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

using model chemistry: HF/cc-pVQZ

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-pVQZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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