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/6-31+G**

	hartrees
Energy at 0K	-112.405656
Energy at 298.15K
HF Energy	-112.405656
Counterpoise corrected energy	-56.200907
CP Energy at 298.15K	-56.205990
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.777256

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3850	3481	0.00
2	A_g	3706	3351	0.00
3	A_g	1806	1633	0.00
4	A_g	1136	1027	0.00
5	A_g	418	378	0.00
6	A_g	111	100	0.00
7	A_u	3856	3486	11.65
8	A_u	1819	1644	57.53
9	A_u	218	197	124.26
10	A_u	73	66	22.93
11	B_g	3856	3486	0.00
12	B_g	1804	1632	0.00
13	B_g	89	81	0.00
14	B_u	3851	3482	40.71
15	B_u	3708	3352	7.07
16	B_u	1792	1620	48.29
17	B_u	1106	1000	541.27
18	B_u	85i	76i	226.48

Unscaled Zero Point Vibrational Energy (zpe) 16555.7 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 14969.6 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/6-31+G**

A	B	C
4.69736	0.16818	0.16535

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.675	0.924	0.000
N2	0.000	1.663	0.000
N3	0.000	-1.663	0.000
H4	0.142	2.230	0.811
H5	0.142	2.230	-0.811
H6	-0.675	-0.924	0.000
H7	-0.142	-2.230	-0.811
H8	-0.142	-2.230	0.811

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0013	2.6733	1.6280	1.6280	2.2879	3.3575	3.3575
N2	1.0013		3.3262	1.0001	1.0001	2.6733	3.9796	3.9796
N3	2.6733	3.3262		3.9796	3.9796	1.0013	1.0001	1.0001
H4	1.6280	1.0001	3.9796		1.6229	3.3575	4.7551	4.4696
H5	1.6280	1.0001	3.9796	1.6229		3.3575	4.4696	4.7551
H6	2.2879	2.6733	1.0013	3.3575	3.3575		1.6280	1.6280
H7	3.3575	3.9796	1.0001	4.7551	4.4696	1.6280		1.6229
H8	3.3575	3.9796	1.0001	4.4696	4.7551	1.6280	1.6229

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	108.861	H1	N2	H5	108.861
H1	H3	N6	57.015	H1	H3	H7	125.772
H1	H3	H8	125.772	N2	H1	H3	122.985
H4	N2	H5	108.452	N6	H3	H7	108.861
N6	H3	H8	108.861	H7	H3	H8	108.452

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.327
2	N	-0.912
3	N	-0.912
4	H	0.292
5	H	0.292
6	H	0.327
7	H	0.292
8	H	0.292

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	-17.405	3.618	0.000
y	3.618	-9.021	0.000
z	0.000	0.000	-12.274

Traceless
	x	y	z
x	-6.757	3.618	0.000
y	3.618	5.818	0.000
z	0.000	0.000	0.939

Polar
3z²-r²	1.877
x²-y²	-8.383
xy	3.618
xz	0.000
yz	0.000

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

	x	y	z
x	2.843	0.076	0.000
y	0.076	3.223	0.000
z	0.000	0.000	2.780

<r²> (average value of r²) Å²

<r²>	72.008
(<r²>)^1/2	8.486

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-112.406022
Energy at 298.15K	-112.411194
HF Energy	-112.406022
Counterpoise corrected energy	-56.200907
CP Energy at 298.15K	-56.205990
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.405643

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3483	10.77
2	A'	3837	3469	60.03
3	A'	3710	3355	0.19
4	A'	3695	3341	33.72
5	A'	1803	1631	23.71
6	A'	1796	1624	29.73
7	A'	1131	1023	200.52
8	A'	1123	1016	311.95
9	A'	385	348	65.68
10	A'	126	114	33.95
11	A'	99	90	69.24
12	A"	3853	3484	10.44
13	A"	3853	3484	1.24
14	A"	1830	1654	31.62
15	A"	1801	1628	27.07
16	A"	254	229	76.55
17	A"	117	106	39.92
18	A"	30	27	16.28

Unscaled Zero Point Vibrational Energy (zpe) 16647.0 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 15052.2 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 HF/6-31+G**

A	B	C
4.02570	0.16142	0.15971

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.711	0.000
N2	-0.025	1.688	0.000
N3	-0.025	-1.600	0.000
H4	0.322	2.133	0.815
H5	0.322	2.133	-0.815
H6	-1.008	-1.456	0.000
H7	0.273	-2.068	-0.823
H8	0.273	-2.068	0.823

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9965	2.3194	1.6464	1.6464	2.4658	2.9005	2.9005
N2	0.9965		3.2888	0.9913	0.9913	3.2944	3.8575	3.8575
N3	2.3194	3.2888		3.8371	3.8371	0.9939	0.9930	0.9930
H4	1.6464	0.9913	3.8371		1.6306	3.9133	4.5099	4.2017
H5	1.6464	0.9913	3.8371	1.6306		3.9133	4.2017	4.5099
H6	2.4658	3.2944	0.9939	3.9133	3.9133		1.6420	1.6420
H7	2.9005	3.8575	0.9930	4.5099	4.2017	1.6420		1.6467
H8	2.9005	3.8575	0.9930	4.2017	4.5099	1.6420	1.6467

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	111.836	H1	N2	H5	111.836
H1	H3	N6	86.428	H1	H3	H7	116.393
H1	H3	H8	116.393	N2	H1	H3	164.003
H4	N2	H5	110.660	N6	H3	H7	111.468
N6	H3	H8	111.468	H7	H3	H8	112.027

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.360
2	N	-0.912
3	N	-0.923
4	H	0.284
5	H	0.284
6	H	0.310
7	H	0.299
8	H	0.299

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

	x	y	z	Total
	1.080	-2.312	0.000	2.552
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.681	3.873	0.000
y	3.873	-11.263	0.000
z	0.000	0.000	-12.308

Traceless
	x	y	z
x	-3.895	3.873	0.000
y	3.873	2.731	0.000
z	0.000	0.000	1.164

Polar
3z²-r²	2.328
x²-y²	-4.418
xy	3.873
xz	0.000
yz	0.000

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

	x	y	z
x	2.879	0.018	0.000
y	0.018	3.255	0.000
z	0.000	0.000	2.809

<r²> (average value of r²) Å²

<r²>	74.555
(<r²>)^1/2	8.635

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

using model chemistry: HF/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 ()

Conformer 2 ()

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