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/6-31G**

	hartrees
Energy at 0K	-112.396097
Energy at 298.15K	-112.401341
HF Energy	-112.396097
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.034570

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3839	3465	0.00
2	A_g	3700	3339	0.00
3	A_g	1817	1640	0.00
4	A_g	1182	1067	0.00
5	A_g	438	395	0.00
6	A_g	127	115	0.00
7	A_u	3839	3465	1.37
8	A_u	1830	1652	40.06
9	A_u	232	210	127.45
10	A_u	91	82	26.33
11	B_g	3838	3464	0.00
12	B_g	1818	1641	0.00
13	B_g	119	108	0.00
14	B_u	3839	3465	23.71
15	B_u	3701	3341	8.91
16	B_u	1799	1624	29.62
17	B_u	1160	1047	460.33
18	B_u	58	53	269.98

Unscaled Zero Point Vibrational Energy (zpe) 16713.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15085.2 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/6-31G**

A	B	C
4.74419	0.17327	0.17030

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

Geometric Data calculated at HF/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.660	0.885	0.000
N2	0.000	1.638	0.000
N3	0.000	-1.638	0.000
H4	0.179	2.203	0.807
H5	0.179	2.203	-0.807
H6	-0.660	-0.885	0.000
H7	-0.179	-2.203	-0.807
H8	-0.179	-2.203	0.807

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0017	2.6078	1.6186	1.6186	2.2079	3.2995	3.2995
N2	1.0017		3.2761	1.0010	1.0010	2.6078	3.9286	3.9286
N3	2.6078	3.2761		3.9286	3.9286	1.0017	1.0010	1.0010
H4	1.6186	1.0010	3.9286		1.6142	3.2995	4.7051	4.4196
H5	1.6186	1.0010	3.9286	1.6142		3.2995	4.4196	4.7051
H6	2.2079	2.6078	1.0017	3.2995	3.2995		1.6186	1.6186
H7	3.2995	3.9286	1.0010	4.7051	4.4196	1.6186		1.6142
H8	3.2995	3.9286	1.0010	4.4196	4.7051	1.6186	1.6142

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	107.841	H1	N2	H5	107.841
H1	H3	N6	55.898	H1	H3	H7	126.211
H1	H3	H8	126.211	N2	H1	H3	124.102
H4	N2	H5	107.471	N6	H3	H7	107.841
N6	H3	H8	107.841	H7	H3	H8	107.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.291
2	N	-0.817
3	N	-0.817
4	H	0.263
5	H	0.263
6	H	0.291
7	H	0.263
8	H	0.263

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	-16.272	4.229	0.000
y	4.229	-8.727	0.000
z	0.000	0.000	-12.093

Traceless
	x	y	z
x	-5.862	4.229	0.000
y	4.229	5.455	0.000
z	0.000	0.000	0.406

Polar
3z²-r²	0.812
x²-y²	-7.545
xy	4.229
xz	0.000
yz	0.000

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

	x	y	z
x	1.722	-0.188	0.000
y	-0.188	2.990	0.000
z	0.000	0.000	2.672

<r²> (average value of r²) Å²

<r²>	69.863
(<r²>)^1/2	8.358

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-112.396019
Energy at 298.15K	-112.401093
HF Energy	-112.396019
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.467527

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3468	4.27
2	A'	3817	3445	36.29
3	A'	3705	3344	0.53
4	A'	3685	3326	32.99
5	A'	1816	1639	12.61
6	A'	1804	1629	23.77
7	A'	1192	1076	193.14
8	A'	1161	1048	227.64
9	A'	363	327	53.07
10	A'	121	109	22.42
11	A'	52	47	111.14
12	A"	3843	3469	2.68
13	A"	3829	3456	0.05
14	A"	1839	1660	22.39
15	A"	1811	1635	19.72
16	A"	251	226	81.35
17	A"	110	99	54.65
18	A"	45	41	9.24

Unscaled Zero Point Vibrational Energy (zpe) 16642.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15021.4 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/6-31G**

A	B	C
4.12654	0.16237	0.16057

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.167	0.709	0.000
N2	-0.026	1.686	0.000
N3	-0.026	-1.596	0.000
H4	0.339	2.122	0.811
H5	0.339	2.122	-0.811
H6	-1.008	-1.450	0.000
H7	0.266	-2.068	-0.822
H8	0.266	-2.068	0.822

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9959	2.3124	1.6386	1.6386	2.4577	2.8978	2.8978
N2	0.9959		3.2814	0.9906	0.9906	3.2858	3.8540	3.8540
N3	2.3124	3.2814		3.8227	3.8227	0.9930	0.9924	0.9924
H4	1.6386	0.9906	3.8227		1.6219	3.9027	4.4980	4.1910
H5	1.6386	0.9906	3.8227	1.6219		3.9027	4.1910	4.4980
H6	2.4577	3.2858	0.9930	3.9027	3.9027		1.6380	1.6380
H7	2.8978	3.8540	0.9924	4.4980	4.1910	1.6380		1.6445
H8	2.8978	3.8540	0.9924	4.1910	4.4980	1.6380	1.6445

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	111.158	H1	N2	H5	111.158
H1	H3	N6	86.338	H1	H3	H7	116.736
H1	H3	H8	116.736	N2	H1	H3	164.045
H4	N2	H5	109.903	N6	H3	H7	111.181
N6	H3	H8	111.181	H7	H3	H8	111.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.305
2	N	-0.827
3	N	-0.804
4	H	0.252
5	H	0.252
6	H	0.279
7	H	0.271
8	H	0.271

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

	x	y	z	Total
	0.876	-2.393	0.000	2.549
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.959	4.196	0.000
y	4.196	-10.402	0.000
z	0.000	0.000	-12.111

Traceless
	x	y	z
x	-3.703	4.196	0.000
y	4.196	3.133	0.000
z	0.000	0.000	0.570

Polar
3z²-r²	1.140
x²-y²	-4.557
xy	4.196
xz	0.000
yz	0.000

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

	x	y	z
x	2.028	-0.042	0.000
y	-0.042	2.731	0.000
z	0.000	0.000	2.683

<r²> (average value of r²) Å²

<r²>	73.735
(<r²>)^1/2	8.587

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

using model chemistry: HF/6-31G**

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/6-31G**

States and conformations

Conformer 1 ()

Conformer 2 ()

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