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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-113.077921
Energy at 298.15K	-113.083327
HF Energy	-113.077921
Nuclear repulsion energy	40.482398

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3560	3435	0.00
2	A_g	3436	3315	0.00
3	A_g	1674	1616	0.00
4	A_g	1138	1098	0.00
5	A_g	453	437	0.00
6	A_g	151	146	0.00
7	A_u	3576	3451	0.04
8	A_u	1689	1629	18.05
9	A_u	250	241	90.02
10	A_u	117	113	28.03
11	B_g	3576	3451	0.00
12	B_g	1680	1621	0.00
13	B_g	163	158	0.00
14	B_u	3559	3434	24.99
15	B_u	3439	3318	30.45
16	B_u	1648	1590	8.24
17	B_u	1119	1079	258.34
18	B_u	44	42	284.53

Unscaled Zero Point Vibrational Energy (zpe) 15635.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15087.8 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 B3PW91/cc-pVDZ

A	B	C
4.57269	0.19287	0.18940

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.670	0.771	0.000
N2	0.000	1.546	0.000
N3	0.000	-1.546	0.000
H4	0.253	2.117	0.810
H5	0.253	2.117	-0.810
H6	-0.670	-0.771	0.000
H7	-0.253	-2.117	-0.810
H8	-0.253	-2.117	0.810

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0249	2.4122	1.6257	1.6257	2.0427	3.1382	3.1382
N2	1.0249		3.0928	1.0226	1.0226	2.4122	3.7606	3.7606
N3	2.4122	3.0928		3.7606	3.7606	1.0249	1.0226	1.0226
H4	1.6257	1.0226	3.7606		1.6198	3.1382	4.5618	4.2646
H5	1.6257	1.0226	3.7606	1.6198		3.1382	4.2646	4.5618
H6	2.0427	2.4122	1.0249	3.1382	3.1382		1.6257	1.6257
H7	3.1382	3.7606	1.0226	4.5618	4.2646	1.6257		1.6198
H8	3.1382	3.7606	1.0226	4.2646	4.5618	1.6257	1.6198

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	105.121	H1	N2	H5	105.121
H1	H3	N6	56.951	H1	H3	H7	127.224
H1	H3	H8	127.224	N2	H1	H3	123.049
H4	N2	H5	104.746	N6	H3	H7	105.121
N6	H3	H8	105.121	H7	H3	H8	104.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.090
2	N	-0.257
3	N	-0.257
4	H	0.083
5	H	0.083
6	H	0.090
7	H	0.083
8	H	0.083

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	-15.931	4.026	0.000
y	4.026	-9.474	0.000
z	0.000	0.000	-12.376

Traceless
	x	y	z
x	-5.006	4.026	0.000
y	4.026	4.679	0.000
z	0.000	0.000	0.327

Polar
3z²-r²	0.654
x²-y²	-6.456
xy	4.026
xz	0.000
yz	0.000

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

	x	y	z
x	2.179	0.102	0.000
y	0.102	3.611	0.000
z	0.000	0.000	2.817

<r²> (average value of r²) Å²

<r²>	64.242
(<r²>)^1/2	8.015

Conformer 2 ()

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Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-113.078048
Energy at 298.15K	-113.083320
HF Energy	-113.078048
Nuclear repulsion energy	39.650552

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3459	2.31
2	A'	3513	3390	37.94
3	A'	3458	3337	0.14
4	A'	3387	3268	116.70
5	A'	1675	1617	9.76
6	A'	1660	1602	9.62
7	A'	1173	1132	102.43
8	A'	1106	1068	96.27
9	A'	371	358	59.07
10	A'	145	140	5.27
11	A'	96	92	64.89
12	A"	3585	3459	1.65
13	A"	3554	3430	2.63
14	A"	1705	1645	5.64
15	A"	1666	1608	13.93
16	A"	301	291	46.73
17	A"	129	125	38.37
18	A"	33	32	21.03

Unscaled Zero Point Vibrational Energy (zpe) 15570.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15025.3 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 B3PW91/cc-pVDZ

A	B	C
3.77635	0.17646	0.17499

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.167	0.684	0.000
N2	-0.028	1.681	0.000
N3	-0.028	-1.588	0.000
H4	0.361	2.119	0.822
H5	0.361	2.119	-0.822
H6	-1.029	-1.438	0.000
H7	0.269	-2.069	-0.839
H8	0.269	-2.069	0.839

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0165	2.2804	1.6657	1.6657	2.4357	2.8800	2.8800
N2	1.0165		3.2696	1.0099	1.0099	3.2758	3.8549	3.8549
N3	2.2804	3.2696		3.8176	3.8176	1.0122	1.0115	1.0115
H4	1.6657	1.0099	3.8176		1.6447	3.9067	4.5071	4.1898
H5	1.6657	1.0099	3.8176	1.6447		3.9067	4.1898	4.5071
H6	2.4357	3.2758	1.0122	3.9067	3.9067		1.6694	1.6694
H7	2.8800	3.8549	1.0115	4.5071	4.1898	1.6694		1.6774
H8	2.8800	3.8549	1.0115	4.1898	4.5071	1.6694	1.6774

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	110.573	H1	N2	H5	110.573
H1	H3	N6	86.371	H1	H3	H7	116.671
H1	H3	H8	116.671	N2	H1	H3	163.993
H4	N2	H5	109.039	N6	H3	H7	111.158
N6	H3	H8	111.158	H7	H3	H8	112.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.071
2	N	-0.272
3	N	-0.220
4	H	0.070
5	H	0.070
6	H	0.099
7	H	0.091
8	H	0.091

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

	x	y	z	Total
	1.113	-3.038	0.000	3.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.179	3.643	0.000
y	3.643	-11.802	0.000
z	0.000	0.000	-12.436

Traceless
	x	y	z
x	-2.060	3.643	0.000
y	3.643	1.505	0.000
z	0.000	0.000	0.555

Polar
3z²-r²	1.110
x²-y²	-2.377
xy	3.643
xz	0.000
yz	0.000

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

	x	y	z
x	2.468	0.129	0.000
y	0.129	3.201	0.000
z	0.000	0.000	2.850

<r²> (average value of r²) Å²

<r²>	69.066
(<r²>)^1/2	8.311

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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