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/STO-3G

	hartrees
Energy at 0K	-110.913381
Energy at 298.15K
HF Energy	-110.913381
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.250819

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4112	3358	0.00
2	A_g	3836	3132	0.00
3	A_g	2080	1698	0.00
4	A_g	1431	1168	0.00
5	A_g	378	308	0.00
6	A_g	94	76	0.00
7	A_u	4108	3354	11.22
8	A_u	2080	1698	5.44
9	A_u	191	156	136.79
10	A_u	52	43	21.91
11	B_g	4107	3353	0.00
12	B_g	2076	1695	0.00
13	B_g	47	38	0.00
14	B_u	4110	3356	2.11
15	B_u	3836	3132	18.76
16	B_u	2070	1690	1.14
17	B_u	1418	1158	179.91
18	B_u	188i	153i	216.83

Unscaled Zero Point Vibrational Energy (zpe) 17917.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 14629.8 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 HF/STO-3G

A	B	C
4.42382	0.17149	0.16886

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.714	0.895	0.000
N2	0.000	1.641	0.000
N3	0.000	-1.641	0.000
H4	0.244	2.227	0.814
H5	0.244	2.227	-0.814
H6	-0.714	-0.895	0.000
H7	-0.244	-2.227	-0.814
H8	-0.244	-2.227	0.814

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0322	2.6348	1.6302	1.6302	2.2899	3.3660	3.3660
N2	1.0322		3.2820	1.0323	1.0323	2.6348	3.9606	3.9606
N3	2.6348	3.2820		3.9606	3.9606	1.0322	1.0323	1.0323
H4	1.6302	1.0323	3.9606		1.6279	3.3660	4.7678	4.4813
H5	1.6302	1.0323	3.9606	1.6279		3.3660	4.4813	4.7678
H6	2.2899	2.6348	1.0322	3.3660	3.3660		1.6302	1.6302
H7	3.3660	3.9606	1.0323	4.7678	4.4813	1.6302		1.6279
H8	3.3660	3.9606	1.0323	4.4813	4.7678	1.6302	1.6279

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	104.309	H1	N2	H5	104.309
H1	H3	N6	59.457	H1	H3	H7	127.639
H1	H3	H8	127.639	N2	H1	H3	120.543
H4	N2	H5	104.084	N6	H3	H7	104.309
N6	H3	H8	104.309	H7	H3	H8	104.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.163
2	N	-0.451
3	N	-0.451
4	H	0.144
5	H	0.144
6	H	0.163
7	H	0.144
8	H	0.144

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	-14.001	5.104	0.000
y	5.104	-8.488	0.000
z	0.000	0.000	-12.011

Traceless
	x	y	z
x	-3.752	5.104	0.000
y	5.104	4.518	0.000
z	0.000	0.000	-0.767

Polar
3z²-r²	-1.533
x²-y²	-5.513
xy	5.104
xz	0.000
yz	0.000

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

	x	y	z
x	0.544	-0.364	0.000
y	-0.364	1.585	0.000
z	0.000	0.000	1.631

<r²> (average value of r²) Å²

<r²>	70.238
(<r²>)^1/2	8.381

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-110.916911
Energy at 298.15K
HF Energy	-110.916911
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.303354

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4118	3362	1.25
2	A	4117	3361	1.88
3	A	4097	3345	12.78
4	A	4074	3327	70.35
5	A	3845	3140	5.38
6	A	3818	3118	76.35
7	A	2106	1720	4.47
8	A	2094	1710	0.30
9	A	2065	1686	3.71
10	A	2062	1684	2.58
11	A	1471	1201	97.17
12	A	1430	1167	91.03
13	A	416	340	78.84
14	A	359	293	74.77
15	A	192	157	22.47
16	A	183	149	40.01
17	A	176	143	32.02
18	A	22i	18i	24.71

Unscaled Zero Point Vibrational Energy (zpe) 18300.8 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 14942.6 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/STO-3G

A	B	C
3.65643	0.19459	0.19297

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.160	0.684	0.000
N2	-0.030	1.682	0.000
N3	-0.030	-1.576	0.000
H4	0.398	2.095	0.821
H5	0.398	2.095	-0.821
H6	-1.041	-1.457	0.000
H7	0.253	-2.081	-0.837
H8	0.253	-2.081	0.837

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0163	2.2674	1.6503	1.6503	2.4543	2.8901	2.8901
N2	1.0163		3.2577	1.0145	1.0145	3.2972	3.8653	3.8653
N3	2.2674	3.2577		3.7860	3.7860	1.0177	1.0178	1.0178
H4	1.6503	1.0145	3.7860		1.6430	3.9192	4.4957	4.1787
H5	1.6503	1.0145	3.7860	1.6430		3.9192	4.1787	4.4957
H6	2.4543	3.2972	1.0177	3.9192	3.9192		1.6627	1.6627
H7	2.8901	3.8653	1.0178	4.4957	4.1787	1.6627		1.6737
H8	2.8901	3.8653	1.0178	4.1787	4.4957	1.6627	1.6737

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	108.715	H1	N2	H5	108.715
H1	H3	N6	88.097	H1	H3	H7	118.120
H1	H3	H8	118.120	N2	H1	H3	164.371
H4	N2	H5	108.149	N6	H3	H7	109.546
N6	H3	H8	109.546	H7	H3	H8	110.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.185
2	N	-0.469
3	N	-0.447
4	H	0.129
5	H	0.129
6	H	0.160
7	H	0.157
8	H	0.157

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

	x	y	z	Total
	-3.187	-0.000	-1.456	3.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-10.844	0.000	-3.357
y	0.000	-12.027	0.000
z	-3.357	0.000	-13.356

Traceless
	x	y	z
x	1.847	0.000	-3.357
y	0.000	0.073	0.000
z	-3.357	0.000	-1.920

Polar
3z²-r²	-3.840
x²-y²	1.183
xy	0.000
xz	-3.357
yz	0.000

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

	x	y	z
x	1.140	0.000	-0.165
y	0.000	1.622	0.000
z	-0.165	0.000	1.114

<r²> (average value of r²) Å²

<r²>	63.325
(<r²>)^1/2	7.958

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

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

Conformer 1 ()

Conformer 2 ()

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