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 B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-113.172617
Energy at 298.15K
HF Energy	-113.172617
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.279344

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3582	3451	0.00
2	A_g	3456	3330	0.00
3	A_g	1677	1616	0.00
4	A_g	1055	1017	0.00
5	A_g	454	437	0.00
6	A_g	136	131	0.00
7	A_u	3598	3467	2.61
8	A_u	1692	1630	39.10
9	A_u	237	229	107.19
10	A_u	102	99	22.05
11	B_g	3598	3466	0.00
12	B_g	1677	1615	0.00
13	B_g	127	123	0.00
14	B_u	3582	3451	34.15
15	B_u	3460	3333	22.55
16	B_u	1658	1597	30.19
17	B_u	1028	990	424.59
18	B_u	77i	74i	253.55

Unscaled Zero Point Vibrational Energy (zpe) 15520.9 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 14952.8 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 B3LYPultrafine/TZVP

A	B	C
4.60242	0.18521	0.18176

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.678	0.824	0.000
N2	0.000	1.580	0.000
N3	0.000	-1.580	0.000
H4	0.167	2.154	0.818
H5	0.167	2.154	-0.818
H6	-0.678	-0.824	0.000
H7	-0.167	-2.154	-0.818
H8	-0.167	-2.154	0.818

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0155	2.4980	1.6430	1.6430	2.1351	3.2025	3.2025
N2	1.0155		3.1596	1.0134	1.0134	2.4980	3.8263	3.8263
N3	2.4980	3.1596		3.8263	3.8263	1.0155	1.0134	1.0134
H4	1.6430	1.0134	3.8263		1.6359	3.2025	4.6208	4.3215
H5	1.6430	1.0134	3.8263	1.6359		3.2025	4.3215	4.6208
H6	2.1351	2.4980	1.0155	3.2025	3.2025		1.6430	1.6430
H7	3.2025	3.8263	1.0134	4.6208	4.3215	1.6430		1.6359
H8	3.2025	3.8263	1.0134	4.3215	4.6208	1.6430	1.6359

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	108.155	H1	N2	H5	108.155
H1	H3	N6	57.679	H1	H3	H7	126.182
H1	H3	H8	126.182	N2	H1	H3	122.321
H4	N2	H5	107.632	N6	H3	H7	108.155
N6	H3	H8	108.155	H7	H3	H8	107.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.225
2	N	-0.622
3	N	-0.622
4	H	0.199
5	H	0.199
6	H	0.225
7	H	0.199
8	H	0.199

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	-17.339	3.460	0.000
y	3.460	-9.497	0.000
z	0.000	0.000	-12.524

Traceless
	x	y	z
x	-6.329	3.460	0.000
y	3.460	5.435	0.000
z	0.000	0.000	0.894

Polar
3z²-r²	1.788
x²-y²	-7.842
xy	3.460
xz	0.000
yz	0.000

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

	x	y	z
x	2.815	0.141	0.000
y	0.141	3.877	0.000
z	0.000	0.000	3.084

<r²> (average value of r²) Å²

<r²>	66.767
(<r²>)^1/2	8.171

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-113.173006
Energy at 298.15K	-113.178312
HF Energy	-113.173006
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.787866

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3465	4.77
2	A'	3549	3420	43.58
3	A'	3471	3344	0.30
4	A'	3415	3290	114.92
5	A'	1674	1612	20.44
6	A'	1665	1604	18.64
7	A'	1062	1023	189.86
8	A'	1044	1006	179.67
9	A'	403	389	65.64
10	A'	150	145	12.68
11	A'	99	95	75.47
12	A"	3597	3466	3.53
13	A"	3593	3461	0.01
14	A"	1709	1646	20.42
15	A"	1672	1611	23.33
16	A"	299	288	58.11
17	A"	143	138	32.43
18	A"	27	26	23.54

Unscaled Zero Point Vibrational Energy (zpe) 15584.2 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 15013.8 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 B3LYPultrafine/TZVP

A	B	C
3.87918	0.17588	0.17400

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.689	0.000
N2	-0.026	1.680	0.000
N3	-0.026	-1.593	0.000
H4	0.327	2.132	0.825
H5	0.327	2.132	-0.825
H6	-1.021	-1.438	0.000
H7	0.279	-2.062	-0.836
H8	0.279	-2.062	0.836

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0108	2.2903	1.6697	1.6697	2.4368	2.8774	2.8774
N2	1.0108		3.2738	1.0045	1.0045	3.2730	3.8472	3.8472
N3	2.2903	3.2738		3.8315	3.8315	1.0068	1.0060	1.0060
H4	1.6697	1.0045	3.8315		1.6505	3.9035	4.5112	4.1943
H5	1.6697	1.0045	3.8315	1.6505		3.9035	4.1943	4.5112
H6	2.4368	3.2730	1.0068	3.9035	3.9035		1.6670	1.6670
H7	2.8774	3.8472	1.0060	4.5112	4.1943	1.6670		1.6718
H8	2.8774	3.8472	1.0060	4.1943	4.5112	1.6670	1.6718

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	111.883	H1	N2	H5	111.883
H1	H3	N6	86.006	H1	H3	H7	116.022
H1	H3	H8	116.022	N2	H1	H3	163.959
H4	N2	H5	110.475	N6	H3	H7	111.833
N6	H3	H8	111.833	H7	H3	H8	112.388

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.236
2	N	-0.618
3	N	-0.622
4	H	0.184
5	H	0.184
6	H	0.218
7	H	0.209
8	H	0.209

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

	x	y	z	Total
	1.142	-2.618	0.000	2.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.438	3.670	0.000
y	3.670	-11.986	0.000
z	0.000	0.000	-12.557

Traceless
	x	y	z
x	-3.166	3.670	0.000
y	3.670	2.011	0.000
z	0.000	0.000	1.155

Polar
3z²-r²	2.311
x²-y²	-3.451
xy	3.670
xz	0.000
yz	0.000

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

	x	y	z
x	2.888	0.102	0.000
y	0.102	3.726	0.000
z	0.000	0.000	3.107

<r²> (average value of r²) Å²

<r²>	69.696
(<r²>)^1/2	8.348

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

using model chemistry: B3LYPultrafine/TZVP

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: B3LYPultrafine/TZVP

States and conformations

Conformer 1 ()

Conformer 2 ()

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