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 B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-113.116433
Energy at 298.15K	-113.121966
HF Energy	-113.116433
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.498490

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3530	3424	0.00
2	A_g	3412	3310	0.00
3	A_g	1676	1626	0.00
4	A_g	1140	1105	0.00
5	A_g	462	448	0.00
6	A_g	162	157	0.00
7	A_u	3540	3434	0.63
8	A_u	1691	1640	15.58
9	A_u	254	247	84.49
10	A_u	118	114	27.78
11	B_g	3539	3433	0.00
12	B_g	1684	1633	0.00
13	B_g	164	159	0.00
14	B_u	3528	3422	19.53
15	B_u	3414	3312	33.37
16	B_u	1649	1600	6.76
17	B_u	1119	1085	245.98
18	B_u	94	91	282.49

Unscaled Zero Point Vibrational Energy (zpe) 15587.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15120.0 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-pVDZ

A	B	C
4.55985	0.19394	0.19041

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.672	0.766	0.000
N2	0.000	1.542	0.000
N3	0.000	-1.542	0.000
H4	0.250	2.114	0.811
H5	0.250	2.114	-0.811
H6	-0.672	-0.766	0.000
H7	-0.250	-2.114	-0.811
H8	-0.250	-2.114	0.811

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0258	2.4039	1.6289	1.6289	2.0386	3.1316	3.1316
N2	1.0258		3.0831	1.0241	1.0241	2.4039	3.7532	3.7532
N3	2.4039	3.0831		3.7532	3.7532	1.0258	1.0241	1.0241
H4	1.6289	1.0241	3.7532		1.6227	3.1316	4.5568	4.2581
H5	1.6289	1.0241	3.7532	1.6227		3.1316	4.2581	4.5568
H6	2.0386	2.4039	1.0258	3.1316	3.1316		1.6289	1.6289
H7	3.1316	3.7532	1.0241	4.5568	4.2581	1.6289		1.6227
H8	3.1316	3.7532	1.0241	4.2581	4.5568	1.6289	1.6227

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	105.244	H1	N2	H5	105.244
H1	H3	N6	57.157	H1	H3	H7	127.242
H1	H3	H8	127.242	N2	H1	H3	122.843
H4	N2	H5	104.799	N6	H3	H7	105.244
N6	H3	H8	105.244	H7	H3	H8	104.799

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.076
2	N	-0.215
3	N	-0.215
4	H	0.070
5	H	0.070
6	H	0.076
7	H	0.070
8	H	0.070

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	-16.015	3.896	0.000
y	3.896	-9.631	0.000
z	0.000	0.000	-12.521

Traceless
	x	y	z
x	-4.939	3.896	0.000
y	3.896	4.637	0.000
z	0.000	0.000	0.302

Polar
3z²-r²	0.605
x²-y²	-6.384
xy	3.896
xz	0.000
yz	0.000

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

	x	y	z
x	2.193	0.117	0.000
y	0.117	3.716	0.000
z	0.000	0.000	2.869

<r²> (average value of r²) Å²

<r²>	64.058
(<r²>)^1/2	8.004

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-113.116201
Energy at 298.15K	-113.121443
HF Energy	-113.116201
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.615020

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3441	0.81
2	A'	3482	3377	37.00
3	A'	3430	3327	0.59
4	A'	3368	3267	105.33
5	A'	1678	1627	8.79
6	A'	1661	1611	8.65
7	A'	1175	1140	97.03
8	A'	1106	1073	89.89
9	A'	365	354	55.21
10	A'	151	146	4.51
11	A'	85	82	63.15
12	A"	3548	3441	0.40
13	A"	3515	3409	5.69
14	A"	1708	1657	4.60
15	A"	1668	1618	12.43
16	A"	297	288	43.99
17	A"	127	124	37.02
18	A"	30	29	20.67

Unscaled Zero Point Vibrational Energy (zpe) 15469.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15005.4 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-pVDZ

A	B	C
3.76378	0.17641	0.17493

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.683	0.000
N2	-0.028	1.680	0.000
N3	-0.028	-1.587	0.000
H4	0.361	2.120	0.824
H5	0.361	2.120	-0.824
H6	-1.030	-1.435	0.000
H7	0.269	-2.069	-0.840
H8	0.269	-2.069	0.840

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0169	2.2783	1.6675	1.6675	2.4328	2.8789	2.8789
N2	1.0169		3.2677	1.0113	1.0113	3.2723	3.8540	3.8540
N3	2.2783	3.2677		3.8172	3.8172	1.0135	1.0129	1.0129
H4	1.6675	1.0113	3.8172		1.6470	3.9048	4.5080	4.1898
H5	1.6675	1.0113	3.8172	1.6470		3.9048	4.1898	4.5080
H6	2.4328	3.2723	1.0135	3.9048	3.9048		1.6719	1.6719
H7	2.8789	3.8540	1.0129	4.5080	4.1898	1.6719		1.6800
H8	2.8789	3.8540	1.0129	4.1898	4.5080	1.6719	1.6800

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	110.603	H1	N2	H5	110.603
H1	H3	N6	86.280	H1	H3	H7	116.663
H1	H3	H8	116.663	N2	H1	H3	163.946
H4	N2	H5	109.045	N6	H3	H7	111.189
N6	H3	H8	111.189	H7	H3	H8	112.052

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.054
2	N	-0.232
3	N	-0.175
4	H	0.055
5	H	0.055
6	H	0.086
7	H	0.078
8	H	0.078

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

	x	y	z	Total
	1.082	-3.029	0.000	3.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.284	3.565	0.000
y	3.565	-11.973	0.000
z	0.000	0.000	-12.585

Traceless
	x	y	z
x	-2.005	3.565	0.000
y	3.565	1.462	0.000
z	0.000	0.000	0.543

Polar
3z²-r²	1.087
x²-y²	-2.311
xy	3.565
xz	0.000
yz	0.000

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

	x	y	z
x	2.501	0.138	0.000
y	0.138	3.266	0.000
z	0.000	0.000	2.905

<r²> (average value of r²) Å²

<r²>	69.182
(<r²>)^1/2	8.318

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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