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 HF/cc-pVDZ

	hartrees
Energy at 0K	-112.396579
Energy at 298.15K	-112.401822
HF Energy	-112.396579
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.852398

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3798	3448	0.00
2	A_g	3672	3334	0.00
3	A_g	1802	1637	0.00
4	A_g	1219	1107	0.00
5	A_g	404	367	0.00
6	A_g	128	116	0.00
7	A_u	3795	3446	0.82
8	A_u	1814	1647	26.42
9	A_u	221	200	108.93
10	A_u	96	87	22.94
11	B_g	3794	3445	0.00
12	B_g	1805	1639	0.00
13	B_g	134	122	0.00
14	B_u	3797	3448	19.78
15	B_u	3674	3336	7.41
16	B_u	1785	1621	17.54
17	B_u	1203	1093	344.58
18	B_u	54	49	246.37

Unscaled Zero Point Vibrational Energy (zpe) 16597.0 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 15070.1 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 HF/cc-pVDZ

A	B	C
4.68500	0.17238	0.16957

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.670	0.888	0.000
N2	0.000	1.641	0.000
N3	0.000	-1.641	0.000
H4	0.213	2.209	0.805
H5	0.213	2.209	-0.805
H6	-0.670	-0.888	0.000
H7	-0.213	-2.209	-0.805
H8	-0.213	-2.209	0.805

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0083	2.6166	1.6132	1.6132	2.2253	3.3197	3.3197
N2	1.0083		3.2825	1.0076	1.0076	2.6166	3.9394	3.9394
N3	2.6166	3.2825		3.9394	3.9394	1.0083	1.0076	1.0076
H4	1.6132	1.0076	3.9394		1.6093	3.3197	4.7215	4.4388
H5	1.6132	1.0076	3.9394	1.6093		3.3197	4.4388	4.7215
H6	2.2253	2.6166	1.0083	3.3197	3.3197		1.6132	1.6132
H7	3.3197	3.9394	1.0076	4.7215	4.4388	1.6132		1.6093
H8	3.3197	3.9394	1.0076	4.4388	4.7215	1.6132	1.6093

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	106.303	H1	N2	H5	106.303
H1	H3	N6	56.514	H1	H3	H7	126.794
H1	H3	H8	126.794	N2	H1	H3	123.486
H4	N2	H5	105.988	N6	H3	H7	106.303
N6	H3	H8	106.303	H7	H3	H8	105.988

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.100
2	N	-0.270
3	N	-0.270
4	H	0.085
5	H	0.085
6	H	0.100
7	H	0.085
8	H	0.085

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	-15.939	4.148	0.000
y	4.148	-8.988	0.000
z	0.000	0.000	-12.208

Traceless
	x	y	z
x	-5.341	4.148	0.000
y	4.148	5.086	0.000
z	0.000	0.000	0.255

Polar
3z²-r²	0.510
x²-y²	-6.951
xy	4.148
xz	0.000
yz	0.000

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

	x	y	z
x	1.974	-0.082	0.000
y	-0.082	3.081	0.000
z	0.000	0.000	2.686

<r²> (average value of r²) Å²

<r²>	70.212
(<r²>)^1/2	8.379

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-112.396608
Energy at 298.15K	-112.401702
HF Energy	-112.396608
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.100499

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3450	3.31
2	A'	3775	3427	37.28
3	A'	3677	3339	0.31
4	A'	3658	3321	31.27
5	A'	1802	1636	12.54
6	A'	1791	1626	13.69
7	A'	1238	1124	148.76
8	A'	1198	1088	151.66
9	A'	330	299	60.28
10	A'	117	106	15.66
11	A'	81	74	68.74
12	A"	3800	3450	2.37
13	A"	3781	3434	0.35
14	A"	1824	1656	11.26
15	A"	1796	1631	16.15
16	A"	254	230	62.46
17	A"	115	104	38.24
18	A"	33	30	20.33

Unscaled Zero Point Vibrational Energy (zpe) 16534.5 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 15013.3 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 HF/cc-pVDZ

A	B	C
3.92410	0.15794	0.15660

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.166	0.709	0.000
N2	-0.028	1.692	0.000
N3	-0.028	-1.597	0.000
H4	0.358	2.122	0.812
H5	0.358	2.122	-0.812
H6	-1.017	-1.457	0.000
H7	0.261	-2.078	-0.826
H8	0.261	-2.078	0.826

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0013	2.3146	1.6404	1.6404	2.4681	2.9086	2.9086
N2	1.0013		3.2888	0.9964	0.9964	3.3003	3.8698	3.8698
N3	2.3146	3.2888		3.8261	3.8261	0.9988	0.9982	0.9982
H4	1.6404	0.9964	3.8261		1.6234	3.9188	4.5088	4.2010
H5	1.6404	0.9964	3.8261	1.6234		3.9188	4.2010	4.5088
H6	2.4681	3.3003	0.9988	3.9188	3.9188		1.6434	1.6434
H7	2.9086	3.8698	0.9982	4.5088	4.2010	1.6434		1.6512
H8	2.9086	3.8698	0.9982	4.2010	4.5088	1.6434	1.6512

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	110.403	H1	N2	H5	110.403
H1	H3	N6	86.735	H1	H3	H7	117.113
H1	H3	H8	117.113	N2	H1	H3	164.034
H4	N2	H5	109.102	N6	H3	H7	110.753
N6	H3	H8	110.753	H7	H3	H8	111.605

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.094
2	N	-0.280
3	N	-0.245
4	H	0.076
5	H	0.076
6	H	0.097
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
	1.050	-2.694	0.000	2.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.330	3.944	0.000
y	3.944	-11.157	0.000
z	0.000	0.000	-12.239

Traceless
	x	y	z
x	-2.632	3.944	0.000
y	3.944	2.127	0.000
z	0.000	0.000	0.504

Polar
3z²-r²	1.009
x²-y²	-3.173
xy	3.944
xz	0.000
yz	0.000

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

	x	y	z
x	2.280	0.059	0.000
y	0.059	2.780	0.000
z	0.000	0.000	2.704

<r²> (average value of r²) Å²

<r²>	75.492
(<r²>)^1/2	8.689

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

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

States and conformations

Conformer 1 ()

Conformer 2 ()

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