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/STO-3G

	hartrees
Energy at 0K	-111.587526
Energy at 298.15K
HF Energy	-111.587526
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.390734

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3669	3274	0.00
2	A_g	3406	3039	0.00
3	A_g	1939	1730	0.00
4	A_g	1355	1210	0.00
5	A_g	536	479	0.00
6	A_g	154	137	0.00
7	A_u	3678	3282	41.93
8	A_u	1944	1735	5.36
9	A_u	271	242	117.66
10	A_u	95	85	37.05
11	B_g	3676	3280	0.00
12	B_g	1936	1728	0.00
13	B_g	108	96	0.00
14	B_u	3663	3269	3.27
15	B_u	3405	3039	81.87
16	B_u	1912	1706	1.92
17	B_u	1345	1201	110.63
18	B_u	320i	286i	329.97

Unscaled Zero Point Vibrational Energy (zpe) 16385.2 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 14622.2 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/STO-3G

A	B	C
4.19709	0.20931	0.20571

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.734	0.706	0.000
N2	0.000	1.473	0.000
N3	0.000	-1.473	0.000
H4	0.309	2.070	0.820
H5	0.309	2.070	-0.820
H6	-0.734	-0.706	0.000
H7	-0.309	-2.070	-0.820
H8	-0.309	-2.070	0.820

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0616	2.2998	1.6476	1.6476	2.0375	3.0777	3.0777
N2	1.0616		2.9463	1.0609	1.0609	2.2998	3.6505	3.6505
N3	2.2998	2.9463		3.6505	3.6505	1.0616	1.0609	1.0609
H4	1.6476	1.0609	3.6505		1.6409	3.0777	4.4970	4.1869
H5	1.6476	1.0609	3.6505	1.6409		3.0777	4.1869	4.4970
H6	2.0375	2.2998	1.0616	3.0777	3.0777		1.6476	1.6476
H7	3.0777	3.6505	1.0609	4.4970	4.1869	1.6476		1.6409
H8	3.0777	3.6505	1.0609	4.1869	4.4970	1.6476	1.6409

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	101.836	H1	N2	H5	101.836
H1	H3	N6	62.367	H1	H3	H7	128.800
H1	H3	H8	128.800	N2	H1	H3	117.633
H4	N2	H5	101.309	N6	H3	H7	101.836
N6	H3	H8	101.836	H7	H3	H8	101.309

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.168
2	N	-0.450
3	N	-0.450
4	H	0.141
5	H	0.141
6	H	0.168
7	H	0.141
8	H	0.141

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	-13.787	4.928	0.000
y	4.928	-9.249	0.000
z	0.000	0.000	-12.118

Traceless
	x	y	z
x	-3.103	4.928	0.000
y	4.928	3.704	0.000
z	0.000	0.000	-0.600

Polar
3z²-r²	-1.201
x²-y²	-4.538
xy	4.928
xz	0.000
yz	0.000

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

	x	y	z
x	0.635	-0.234	0.000
y	-0.234	1.950	0.000
z	0.000	0.000	1.701

<r²> (average value of r²) Å²

<r²>	60.000
(<r²>)^1/2	7.746

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-111.595811
Energy at 298.15K
HF Energy	-111.595811
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.787496

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3320	5.07
2	A	3717	3317	6.28
3	A	3642	3250	44.47
4	A	3553	3171	133.17
5	A	3456	3084	15.02
6	A	3299	2944	405.76
7	A	1991	1777	3.64
8	A	1964	1753	0.70
9	A	1908	1703	4.71
10	A	1904	1699	3.24
11	A	1453	1296	52.99
12	A	1328	1185	34.06
13	A	550	491	65.73
14	A	496	443	58.19
15	A	294	262	15.70
16	A	235	210	57.70
17	A	224	200	38.87
18	A	14i	13i	24.22

Unscaled Zero Point Vibrational Energy (zpe) 16860.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 15046.0 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/STO-3G

A	B	C
3.49547	0.21841	0.21669

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.164	0.643	0.000
N2	-0.028	1.664	0.000
N3	-0.028	-1.564	0.000
H4	0.369	2.108	0.846
H5	0.369	2.108	-0.846
H6	-1.057	-1.428	0.000
H7	0.274	-2.065	-0.857
H8	0.274	-2.065	0.857

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0387	2.2157	1.7037	1.7037	2.4043	2.8429	2.8429
N2	1.0387		3.2281	1.0347	1.0347	3.2588	3.8383	3.8383
N3	2.2157	3.2281		3.7889	3.7889	1.0381	1.0379	1.0379
H4	1.7037	1.0347	3.7889		1.6924	3.9053	4.5081	4.1738
H5	1.7037	1.0347	3.7889	1.6924		3.9053	4.1738	4.5081
H6	2.4043	3.2588	1.0381	3.9053	3.9053		1.7067	1.7067
H7	2.8429	3.8383	1.0379	4.5081	4.1738	1.7067		1.7149
H8	2.8429	3.8383	1.0379	4.1738	4.5081	1.7067	1.7149

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	110.518	H1	N2	H5	110.518
H1	H3	N6	87.432	H1	H3	H7	117.109
H1	H3	H8	117.109	N2	H1	H3	164.396
H4	N2	H5	109.737	N6	H3	H7	110.585
N6	H3	H8	110.585	H7	H3	H8	111.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.171
2	N	-0.472
3	N	-0.431
4	H	0.113
5	H	0.113
6	H	0.172
7	H	0.167
8	H	0.167

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

	x	y	z	Total
	3.918	-0.001	-1.543	4.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-11.062	-0.001	3.138
y	-0.001	-12.115	-0.000
z	3.138	-0.000	-13.254

Traceless
	x	y	z
x	1.622	-0.001	3.138
y	-0.001	0.043	-0.000
z	3.138	-0.000	-1.665

Polar
3z²-r²	-3.330
x²-y²	1.053
xy	-0.001
xz	3.138
yz	-0.000

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

	x	y	z
x	1.580	0.000	0.202
y	0.000	1.689	0.000
z	0.202	0.000	1.221

<r²> (average value of r²) Å²

<r²>	57.913
(<r²>)^1/2	7.610

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

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 ()

Conformer 2 ()

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