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 B3LYP/TZVP

	hartrees
Energy at 0K	-113.172611
Energy at 298.15K
HF Energy	-113.172611
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.282391

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3581	3458	0.00
2	A_g	3456	3336	0.00
3	A_g	1677	1619	0.00
4	A_g	1055	1019	0.00
5	A_g	455	439	0.00
6	A_g	135	131	0.00
7	A_u	3598	3474	2.60
8	A_u	1692	1633	39.09
9	A_u	237	229	104.47
10	A_u	99	95	24.79
11	B_g	3598	3473	0.00
12	B_g	1677	1619	0.00
13	B_g	125	121	0.00
14	B_u	3581	3457	34.06
15	B_u	3459	3340	22.65
16	B_u	1657	1600	30.18
17	B_u	1028	992	424.59
18	B_u	73i	70i	253.68

Unscaled Zero Point Vibrational Energy (zpe) 15519.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 14982.0 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 B3LYP/TZVP

A	B	C
4.60268	0.18528	0.18182

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

Geometric Data calculated at B3LYP/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	2.4973	1.6430	1.6430	2.1345	3.2019	3.2019
N2	1.0155		3.1591	1.0134	1.0134	2.4973	3.8257	3.8257
N3	2.4973	3.1591		3.8257	3.8257	1.0155	1.0134	1.0134
H4	1.6430	1.0134	3.8257		1.6358	3.2019	4.6203	4.3210
H5	1.6430	1.0134	3.8257	1.6358		3.2019	4.3210	4.6203
H6	2.1345	2.4973	1.0155	3.2019	3.2019		1.6430	1.6430
H7	3.2019	3.8257	1.0134	4.6203	4.3210	1.6430		1.6358
H8	3.2019	3.8257	1.0134	4.3210	4.6203	1.6430	1.6358

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	108.152	H1	N2	H5	108.152
H1	H3	N6	57.679	H1	H3	H7	126.186
H1	H3	H8	126.186	N2	H1	H3	122.321
H4	N2	H5	107.625	N6	H3	H7	108.152
N6	H3	H8	108.152	H7	H3	H8	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	3.461	0.000
y	3.461	-9.498	0.000
z	0.000	0.000	-12.524

Traceless
	x	y	z
x	-6.328	3.461	0.000
y	3.461	5.434	0.000
z	0.000	0.000	0.894

Polar
3z²-r²	1.788
x²-y²	-7.841
xy	3.461
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	0.142	0.000
y	0.142	3.877	0.000
z	0.000	0.000	3.084

<r²> (average value of r²) Å²

<r²>	66.749
(<r²>)^1/2	8.170

Conformer 2 ()

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Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-113.173003
Energy at 298.15K
HF Energy	-113.173003
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.791146

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3471	4.78
2	A'	3549	3426	43.42
3	A'	3471	3351	0.30
4	A'	3415	3297	114.75
5	A'	1673	1616	20.28
6	A'	1665	1607	18.71
7	A'	1062	1025	188.81
8	A'	1044	1007	180.57
9	A'	402	388	65.31
10	A'	150	145	11.51
11	A'	94	91	77.86
12	A"	3597	3472	3.53
13	A"	3592	3468	0.01
14	A"	1709	1649	20.53
15	A"	1672	1614	23.17
16	A"	298	287	57.89
17	A"	140	135	32.69
18	A"	15i	14i	23.61

Unscaled Zero Point Vibrational Energy (zpe) 15556.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 15018.2 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 B3LYP/TZVP

A	B	C
3.88350	0.17595	0.17405

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	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	0.280	-2.062	-0.836
H8	0.280	-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	2.8773	2.8773
N2	1.0108		3.2737	1.0045	1.0045	3.2730	3.8472	3.8472
N3	2.2903	3.2737		3.8314	3.8314	1.0068	1.0060	1.0060
H4	1.6697	1.0045	3.8314		1.6504	3.9035	4.5112	4.1942
H5	1.6697	1.0045	3.8314	1.6504		3.9035	4.1942	4.5112
H6	2.4368	3.2730	1.0068	3.9035	3.9035		1.6671	1.6671
H7	2.8773	3.8472	1.0060	4.5112	4.1942	1.6671		1.6718
H8	2.8773	3.8472	1.0060	4.1942	4.5112	1.6671	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	111.882	H1	N2	H5	111.882
H1	H3	N6	86.006	H1	H3	H7	116.020
H1	H3	H8	116.020	N2	H1	H3	163.965
H4	N2	H5	110.471	N6	H3	H7	111.835
N6	H3	H8	111.835	H7	H3	H8	112.389

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.236
2	N	-0.618
3	N	-0.622
4	H	0.185
5	H	0.185
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
	1.134	-2.608	0.000	2.844
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.450	3.666	0.000
y	3.666	-11.962	0.000
z	0.000	0.000	-12.557

Traceless
	x	y	z
x	-3.191	3.666	0.000
y	3.666	2.041	0.000
z	0.000	0.000	1.150

Polar
3z²-r²	2.299
x²-y²	-3.488
xy	3.666
xz	0.000
yz	0.000

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

	x	y	z
x	2.887	0.102	0.000
y	0.102	3.727	0.000
z	0.000	0.000	3.107

<r²> (average value of r²) Å²

<r²>	69.676
(<r²>)^1/2	8.347

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

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

Conformer 1 ()

Conformer 2 ()

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