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/daug-cc-pVTZ

	hartrees
Energy at 0K	-112.444560
Energy at 298.15K
HF Energy	-112.444560
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.374647

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3806	3443	0.00
2	A_g	3683	3332	0.00
3	A_g	1793	1622	0.00
4	A_g	1132	1024	0.00
5	A_g	367	332	0.00
6	A_g	94	85	0.00
7	A_u	3810	3447	11.60
8	A_u	1800	1628	30.54
9	A_u	186	168	92.55
10	A_u	71	64	17.96
11	B_g	3810	3447	0.00
12	B_g	1790	1619	0.00
13	B_g	90	81	0.00
14	B_u	3806	3443	34.22
15	B_u	3684	3332	8.01
16	B_u	1781	1611	29.25
17	B_u	1112	1006	373.02
18	B_u	54i	49i	182.20

Unscaled Zero Point Vibrational Energy (zpe) 16379.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 14817.1 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/daug-cc-pVTZ

A	B	C
4.72155	0.15897	0.15649

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.674	0.975	0.000
N2	0.000	1.713	0.000
N3	0.000	-1.713	0.000
H4	0.157	2.279	0.807
H5	0.157	2.279	-0.807
H6	-0.674	-0.975	0.000
H7	-0.157	-2.279	-0.807
H8	-0.157	-2.279	0.807

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9996	2.7710	1.6188	1.6188	2.3706	3.4543	3.4543
N2	0.9996		3.4257	0.9987	0.9987	2.7710	4.0759	4.0759
N3	2.7710	3.4257		4.0759	4.0759	0.9996	0.9987	0.9987
H4	1.6188	0.9987	4.0759		1.6148	3.4543	4.8462	4.5693
H5	1.6188	0.9987	4.0759	1.6148		3.4543	4.5693	4.8462
H6	2.3706	2.7710	0.9996	3.4543	3.4543		1.6188	1.6188
H7	3.4543	4.0759	0.9987	4.8462	4.5693	1.6188		1.6148
H8	3.4543	4.0759	0.9987	4.5693	4.8462	1.6188	1.6148

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	108.206	H1	N2	H5	108.206
H1	H3	N6	56.497	H1	H3	H7	126.041
H1	H3	H8	126.041	N2	H1	H3	123.503
H4	N2	H5	107.892	N6	H3	H7	108.206
N6	H3	H8	108.206	H7	H3	H8	107.892

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.365
2	N	-0.671
3	N	-0.671
4	H	0.153
5	H	0.153
6	H	0.365
7	H	0.153
8	H	0.153

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	-17.117	3.291	0.000
y	3.291	-9.461	0.000
z	0.000	0.000	-12.365

Traceless
	x	y	z
x	-6.204	3.291	0.000
y	3.291	5.280	0.000
z	0.000	0.000	0.924

Polar
3z²-r²	1.848
x²-y²	-7.656
xy	3.291
xz	0.000
yz	0.000

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

	x	y	z
x	3.719	0.151	0.000
y	0.151	4.011	0.000
z	0.000	0.000	3.583

<r²> (average value of r²) Å²

<r²>	75.478
(<r²>)^1/2	8.688

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-112.444672
Energy at 298.15K	-112.449609
HF Energy	-112.444672
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.999040

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3444	9.67
2	A'	3797	3435	46.00
3	A'	3685	3334	1.05
4	A'	3676	3326	21.05
5	A'	1791	1620	12.59
6	A'	1784	1614	21.00
7	A'	1128	1020	108.30
8	A'	1121	1014	243.24
9	A'	329	297	40.11
10	A'	101	92	27.59
11	A'	65	59	69.51
12	A"	3810	3447	8.06
13	A"	3808	3445	3.12
14	A"	1806	1633	15.37
15	A"	1788	1618	16.63
16	A"	211	191	56.45
17	A"	99	89	36.78
18	A"	41	37	9.68

Unscaled Zero Point Vibrational Energy (zpe) 16423.2 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 14856.4 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/daug-cc-pVTZ

A	B	C
4.14576	0.15213	0.15051

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.192	0.831	0.000
N2	-0.027	1.807	0.000
N3	-0.027	-1.699	0.000
H4	0.391	2.222	0.807
H5	0.391	2.222	-0.807
H6	-1.018	-1.568	0.000
H7	0.214	-2.234	-0.808
H8	0.214	-2.234	0.808

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0005	2.5392	1.6201	1.6201	2.6870	3.1702	3.1702
N2	1.0005		3.5060	0.9987	0.9987	3.5180	4.1287	4.1287
N3	2.5392	3.5060		4.0243	4.0243	0.9993	0.9989	0.9989
H4	1.6201	0.9987	4.0243		1.6139	4.1230	4.7430	4.4596
H5	1.6201	0.9987	4.0243	1.6139		4.1230	4.4596	4.7430
H6	2.6870	3.5180	0.9993	4.1230	4.1230		1.6165	1.6165
H7	3.1702	4.1287	0.9989	4.7430	4.4596	1.6165		1.6157
H8	3.1702	4.1287	0.9989	4.4596	4.7430	1.6165	1.6157

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	108.264	H1	N2	H5	108.264
H1	H3	N6	87.449	H1	H3	H7	120.906
H1	H3	H8	120.906	N2	H1	H3	162.424
H4	N2	H5	107.797	N6	H3	H7	107.998
N6	H3	H8	107.998	H7	H3	H8	107.957

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.377
2	N	-0.764
3	N	-0.488
4	H	0.194
5	H	0.194
6	H	0.189
7	H	0.149
8	H	0.149

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

	x	y	z	Total
	0.790	-1.908	0.000	2.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.740	3.451	0.000
y	3.451	-11.089	0.000
z	0.000	0.000	-12.373

Traceless
	x	y	z
x	-4.009	3.451	0.000
y	3.451	2.968	0.000
z	0.000	0.000	1.041

Polar
3z²-r²	2.082
x²-y²	-4.651
xy	3.451
xz	0.000
yz	0.000

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

	x	y	z
x	3.704	0.076	0.000
y	0.076	4.061	0.000
z	0.000	0.000	3.586

<r²> (average value of r²) Å²

<r²>	78.319
(<r²>)^1/2	8.850

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

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

States and conformations

Conformer 1 ()

Conformer 2 ()

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