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	-113.103295
Energy at 298.15K	-113.108810
HF Energy	-113.103295
Counterpoise corrected energy	-56.547944
CP Energy at 298.15K	-56.553293
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.513929

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	3559	3418	0.00
2	A_g	3430	3293	0.00
3	A_g	1734	1665	0.00
4	A_g	1172	1125	0.00
5	A_g	498	478	0.00
6	A_g	158	152	0.00
7	A_u	3569	3427	0.43
8	A_u	1750	1680	29.64
9	A_u	262	252	119.61
10	A_u	108	104	32.60
11	B_g	3568	3427	0.00
12	B_g	1737	1668	0.00
13	B_g	143	138	0.00
14	B_u	3559	3417	20.89
15	B_u	3432	3296	28.12
16	B_u	1706	1638	15.40
17	B_u	1143	1098	346.20
18	B_u	99	95	325.42

Unscaled Zero Point Vibrational Energy (zpe) 15812.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15185.0 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
4.60263	0.19218	0.18858

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	0.666	0.776	0.000
N2	0.000	1.550	0.000
N3	0.000	-1.550	0.000
H4	0.223	2.122	0.814
H5	0.223	2.122	-0.814
H6	-0.666	-0.776	0.000
H7	-0.223	-2.122	-0.814
H8	-0.223	-2.122	0.814

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0207	2.4194	1.6338	1.6338	2.0454	3.1384	3.1384
N2	1.0207		3.0995	1.0194	1.0194	2.4194	3.7671	3.7671
N3	2.4194	3.0995		3.7671	3.7671	1.0207	1.0194	1.0194
H4	1.6338	1.0194	3.7671		1.6277	3.1384	4.5666	4.2667
H5	1.6338	1.0194	3.7671	1.6277		3.1384	4.2667	4.5666
H6	2.0454	2.4194	1.0207	3.1384	3.1384		1.6338	1.6338
H7	3.1384	3.7671	1.0194	4.5666	4.2667	1.6338		1.6277
H8	3.1384	3.7671	1.0194	4.2667	4.5666	1.6338	1.6277

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	106.421	H1	N2	H5	106.421
H1	H3	N6	56.700	H1	H3	H7	126.837
H1	H3	H8	126.837	N2	H1	H3	123.300
H4	N2	H5	105.958	N6	H3	H7	106.421
N6	H3	H8	106.421	H7	H3	H8	105.958

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.327
2	N	-0.917
3	N	-0.917
4	H	0.295
5	H	0.295
6	H	0.327
7	H	0.295
8	H	0.295

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	-16.292	4.390	0.000
y	4.390	-9.187	0.000
z	0.000	0.000	-12.334

Traceless
	x	y	z
x	-5.532	4.390	0.000
y	4.390	5.126	0.000
z	0.000	0.000	0.406

Polar
3z²-r²	0.811
x²-y²	-7.105
xy	4.390
xz	0.000
yz	0.000

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

	x	y	z
x	1.791	-0.022	0.000
y	-0.022	3.499	0.000
z	0.000	0.000	2.774

<r²> (average value of r²) Å²

<r²>	64.442
(<r²>)^1/2	8.028

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-113.103295
Energy at 298.15K	-113.108809
HF Energy	-113.103295
Counterpoise corrected energy	-56.547944
CP Energy at 298.15K	-56.553293
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.517394

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'	3559	3418	0.40
2	A'	3558	3417	20.43
3	A'	3432	3296	28.14
4	A'	3430	3293	0.12
5	A'	1734	1665	0.00
6	A'	1705	1638	15.40
7	A'	1172	1125	0.01
8	A'	1143	1098	346.29
9	A'	498	478	0.00
10	A'	158	152	0.00
11	A'	99	95	325.48
12	A"	3569	3428	0.36
13	A"	3569	3427	0.06
14	A"	1750	1680	29.65
15	A"	1737	1668	0.00
16	A"	262	252	119.36
17	A"	143	137	0.01
18	A"	107	103	32.80

Unscaled Zero Point Vibrational Energy (zpe) 15812.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15184.8 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
4.60252	0.19226	0.18865

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	0.168	0.685	0.000
N2	-0.028	1.680	0.000
N3	-0.028	-1.588	0.000
H4	0.357	2.119	0.822
H5	0.357	2.119	-0.822
H6	-1.026	-1.434	0.000
H7	0.268	-2.068	-0.837
H8	0.268	-2.068	0.837

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0141	2.2812	1.6631	1.6631	2.4319	2.8794	2.8794
N2	1.0141		3.2679	1.0078	1.0078	3.2699	3.8520	3.8520
N3	2.2812	3.2679		3.8158	3.8158	1.0098	1.0094	1.0094
H4	1.6631	1.0078	3.8158		1.6433	3.8997	4.5042	4.1877
H5	1.6631	1.0078	3.8158	1.6433		3.8997	4.1877	4.5042
H6	2.4319	3.2699	1.0098	3.8997	3.8997		1.6663	1.6663
H7	2.8794	3.8520	1.0094	4.5042	4.1877	1.6663		1.6742
H8	2.8794	3.8520	1.0094	4.1877	4.5042	1.6663	1.6742

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	110.681	H1	N2	H5	110.681
H1	H3	N6	86.145	H1	H3	H7	116.687
H1	H3	H8	116.687	N2	H1	H3	163.968
H4	N2	H5	109.225	N6	H3	H7	111.218
N6	H3	H8	111.218	H7	H3	H8	112.055

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.327
2	N	-0.918
3	N	-0.917
4	H	0.295
5	H	0.295
6	H	0.327
7	H	0.295
8	H	0.295

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

	x	y	z	Total
	0.001	-0.006	0.000	0.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.292	4.388	0.000
y	4.388	-9.189	0.000
z	0.000	0.000	-12.334

Traceless
	x	y	z
x	-5.531	4.388	0.000
y	4.388	5.124	0.000
z	0.000	0.000	0.407

Polar
3z²-r²	0.814
x²-y²	-7.103
xy	4.388
xz	0.000
yz	0.000

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

	x	y	z
x	1.791	-0.022	0.000
y	-0.022	3.499	0.000
z	0.000	0.000	2.774

<r²> (average value of r²) Å²

<r²>	64.422
(<r²>)^1/2	8.026

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)