CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no
1	2	no

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 ()

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Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-113.175058
Energy at 298.15K	-113.180262
HF Energy	-113.175058
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.260077

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3568	3449	0.00
2	A_g	3452	3337	0.00
3	A_g	1679	1623	0.00
4	A_g	1090	1054	0.00
5	A_g	439	425	0.00
6	A_g	138	133	0.00
7	A_u	3581	3462	1.71
8	A_u	1694	1637	26.68
9	A_u	228	220	79.99
10	A_u	98	95	24.41
11	B_g	3581	3462	0.00
12	B_g	1683	1627	0.00
13	B_g	126	122	0.00
14	B_u	3567	3448	29.62
15	B_u	3454	3339	26.23
16	B_u	1659	1604	17.93
17	B_u	1069	1033	309.55
18	B_u	26	25	229.75

Unscaled Zero Point Vibrational Energy (zpe) 15565.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15047.0 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 B3LYPultrafine/cc-pVTZ

A	B	C
4.61058	0.18452	0.18120

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.679	0.828	0.000
N2	0.000	1.583	0.000
N3	0.000	-1.583	0.000
H4	0.193	2.156	0.813
H5	0.193	2.156	-0.813
H6	-0.679	-0.828	0.000
H7	-0.193	-2.156	-0.813
H8	-0.193	-2.156	0.813

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0154	2.5045	1.6316	1.6316	2.1417	3.2135	3.2135
N2	1.0154		3.1654	1.0135	1.0135	2.5045	3.8312	3.8312
N3	2.5045	3.1654		3.8312	3.8312	1.0154	1.0135	1.0135
H4	1.6316	1.0135	3.8312		1.6262	3.2135	4.6250	4.3297
H5	1.6316	1.0135	3.8312	1.6262		3.2135	4.3297	4.6250
H6	2.1417	2.5045	1.0154	3.2135	3.2135		1.6316	1.6316
H7	3.2135	3.8312	1.0135	4.6250	4.3297	1.6316		1.6262
H8	3.2135	3.8312	1.0135	4.3297	4.6250	1.6316	1.6262

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	107.068	H1	N2	H5	107.068
H1	H3	N6	57.716	H1	H3	H7	126.601
H1	H3	H8	126.601	N2	H1	H3	122.284
H4	N2	H5	106.694	N6	H3	H7	107.068
N6	H3	H8	107.068	H7	H3	H8	106.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.164
2	N	-0.464
3	N	-0.464
4	H	0.150
5	H	0.150
6	H	0.164
7	H	0.150
8	H	0.150

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	-16.846	3.294	0.000
y	3.294	-9.741	0.000
z	0.000	0.000	-12.557

Traceless
	x	y	z
x	-5.697	3.294	0.000
y	3.294	4.960	0.000
z	0.000	0.000	0.736

Polar
3z²-r²	1.473
x²-y²	-7.104
xy	3.294
xz	0.000
yz	0.000

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

	x	y	z
x	3.019	0.139	0.000
y	0.139	4.152	0.000
z	0.000	0.000	3.332

<r²> (average value of r²) Å²

<r²>	66.903
(<r²>)^1/2	8.179

Conformer 2 ()

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	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/cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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