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 B3LYP/6-31G

	hartrees
Energy at 0K	-113.072680
Energy at 298.15K	-113.078233
HF Energy	-113.072680
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.854746

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3693	3553	0.00
2	A_g	3501	3368	0.00
3	A_g	1698	1633	0.00
4	A_g	855	822	0.00
5	A_g	496	477	0.00
6	A_g	169	162	0.00
7	A_u	3722	3581	5.14
8	A_u	1732	1666	64.40
9	A_u	294	283	75.54
10	A_u	130	125	30.18
11	B_g	3722	3580	0.00
12	B_g	1708	1643	0.00
13	B_g	186	179	0.00
14	B_u	3694	3554	76.68
15	B_u	3512	3379	48.84
16	B_u	1683	1619	55.53
17	B_u	677	651	998.77
18	B_u	128	123	279.17

Unscaled Zero Point Vibrational Energy (zpe) 15799.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15198.8 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 B3LYP/6-31G

A	B	C
4.58596	0.19663	0.19191

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.628	0.743	0.000
N2	0.000	1.538	0.000
N3	0.000	-1.538	0.000
H4	0.011	2.087	0.847
H5	0.011	2.087	-0.847
H6	-0.628	-0.743	0.000
H7	-0.011	-2.087	-0.847
H8	-0.011	-2.087	0.847

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0130	2.3664	1.7044	1.7044	1.9467	3.0233	3.0233
N2	1.0130		3.0762	1.0097	1.0097	2.3664	3.7232	3.7232
N3	2.3664	3.0762		3.7232	3.7232	1.0130	1.0097	1.0097
H4	1.7044	1.0097	3.7232		1.6941	3.0233	4.5056	4.1750
H5	1.7044	1.0097	3.7232	1.6941		3.0233	4.1750	4.5056
H6	1.9467	2.3664	1.0130	3.0233	3.0233		1.7044	1.7044
H7	3.0233	3.7232	1.0097	4.5056	4.1750	1.7044		1.6941
H8	3.0233	3.7232	1.0097	4.1750	4.5056	1.7044	1.6941

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	114.838	H1	N2	H5	114.838
H1	H3	N6	53.726	H1	H3	H7	121.834
H1	H3	H8	121.834	N2	H1	H3	126.274
H4	N2	H5	114.059	N6	H3	H7	114.838
N6	H3	H8	114.838	H7	H3	H8	114.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	H	0.315
2	N	-0.878
3	N	-0.878
4	H	0.282
5	H	0.282
6	H	0.315
7	H	0.282
8	H	0.282

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	-16.813	2.055	0.000
y	2.055	-8.653	0.000
z	0.000	0.000	-11.613

Traceless
	x	y	z
x	-6.680	2.055	0.000
y	2.055	5.559	0.000
z	0.000	0.000	1.120

Polar
3z²-r²	2.241
x²-y²	-8.159
xy	2.055
xz	0.000
yz	0.000

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

	x	y	z
x	1.314	-0.265	0.000
y	-0.265	3.301	0.000
z	0.000	0.000	2.554

<r²> (average value of r²) Å²

<r²>	63.035
(<r²>)^1/2	7.939

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-113.072680
Energy at 298.15K	-113.078224
HF Energy	-113.072680
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.857109

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3554	76.39
2	A'	3693	3553	0.13
3	A'	3513	3379	48.99
4	A'	3501	3368	0.00
5	A'	1698	1633	0.00
6	A'	1683	1619	55.50
7	A'	855	823	0.00
8	A'	677	651	998.21
9	A'	495	477	0.00
10	A'	169	162	0.00
11	A'	126	121	279.26
12	A"	3723	3581	4.99
13	A"	3722	3581	0.14
14	A"	1732	1666	64.38
15	A"	1708	1643	0.00
16	A"	293	282	75.63
17	A"	185	178	0.00
18	A"	128	123	30.22

Unscaled Zero Point Vibrational Energy (zpe) 15797.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15197.0 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/6-31G

A	B	C
4.58658	0.19667	0.19194

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.174	0.665	0.000
N2	-0.019	1.661	0.000
N3	-0.019	-1.591	0.000
H4	0.240	2.148	0.844
H5	0.240	2.148	-0.844
H6	-1.010	-1.393	0.000
H7	0.313	-2.029	-0.847
H8	0.313	-2.029	0.847

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0145	2.2641	1.7080	1.7080	2.3745	2.8275	2.8275
N2	1.0145		3.2517	1.0089	1.0089	3.2107	3.8004	3.8004
N3	2.2641	3.2517		3.8419	3.8419	1.0104	1.0101	1.0101
H4	1.7080	1.0089	3.8419		1.6888	3.8493	4.5073	4.1777
H5	1.7080	1.0089	3.8419	1.6888		3.8493	4.1777	4.5073
H6	2.3745	3.2107	1.0104	3.8493	3.8493		1.6947	1.6947
H7	2.8275	3.8004	1.0101	4.5073	4.1777	1.6947		1.6950
H8	2.8275	3.8004	1.0101	4.1777	4.5073	1.6947	1.6950

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	115.157	H1	N2	H5	115.157
H1	H3	N6	83.616	H1	H3	H7	113.834
H1	H3	H8	113.834	N2	H1	H3	164.109
H4	N2	H5	113.651	N6	H3	H7	114.021
N6	H3	H8	114.021	H7	H3	H8	114.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	H	0.315
2	N	-0.878
3	N	-0.878
4	H	0.282
5	H	0.282
6	H	0.315
7	H	0.282
8	H	0.282

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

	x	y	z	Total
	0.001	-0.001	0.000	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.813	2.060	0.000
y	2.060	-8.654	0.000
z	0.000	0.000	-11.613

Traceless
	x	y	z
x	-6.680	2.060	0.000
y	2.060	5.559	0.000
z	0.000	0.000	1.121

Polar
3z²-r²	2.242
x²-y²	-8.159
xy	2.060
xz	0.000
yz	0.000

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

	x	y	z
x	1.314	-0.264	0.000
y	-0.264	3.301	0.000
z	0.000	0.000	2.554

<r²> (average value of r²) Å²

<r²>	63.026
(<r²>)^1/2	7.939

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

using model chemistry: B3LYP/6-31G

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/6-31G

States and conformations

Conformer 1 ()

Conformer 2 ()

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