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 HF/LANL2DZ

	hartrees
Energy at 0K	-112.365095
Energy at 298.15K
HF Energy	-112.365095
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.878979

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3953	3557	0.00
2	A_g	3746	3371	0.00
3	A_g	1814	1633	0.00
4	A_g	832	749	0.00
5	A_g	453	408	0.00
6	A_g	116	104	0.00
7	A_u	3961	3565	24.26
8	A_u	1834	1650	94.47
9	A_u	233	210	92.11
10	A_u	92	83	18.86
11	B_g	3961	3565	0.00
12	B_g	1812	1631	0.00
13	B_g	119	107	0.00
14	B_u	3953	3558	70.50
15	B_u	3750	3374	9.78
16	B_u	1808	1627	93.53
17	B_u	753	678	1202.62
18	B_u	83i	75i	200.18

Unscaled Zero Point Vibrational Energy (zpe) 16553.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 14896.2 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/LANL2DZ

A	B	C
4.60576	0.16939	0.16602

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.641	0.899	0.000
N2	0.000	1.664	0.000
N3	0.000	-1.664	0.000
H4	-0.023	2.200	0.839
H5	-0.023	2.200	-0.839
H6	-0.641	-0.899	0.000
H7	0.023	-2.200	-0.839
H8	0.023	-2.200	0.839

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9977	2.6422	1.6845	1.6845	2.2087	3.2703	3.2703
N2	0.9977		3.3278	0.9963	0.9963	2.6422	3.9545	3.9545
N3	2.6422	3.3278		3.9545	3.9545	0.9977	0.9963	0.9963
H4	1.6845	0.9963	3.9545		1.6785	3.2703	4.7103	4.4010
H5	1.6845	0.9963	3.9545	1.6785		3.2703	4.4010	4.7103
H6	2.2087	2.6422	0.9977	3.2703	3.2703		1.6845	1.6845
H7	3.2703	3.9545	0.9963	4.7103	4.4010	1.6845		1.6785
H8	3.2703	3.9545	0.9963	4.4010	4.7103	1.6845	1.6785

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	115.295	H1	N2	H5	115.295
H1	H3	N6	54.009	H1	H3	H7	121.121
H1	H3	H8	121.121	N2	H1	H3	125.991
H4	N2	H5	114.779	N6	H3	H7	115.295
N6	H3	H8	115.295	H7	H3	H8	114.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	H	0.353
2	N	-0.983
3	N	-0.983
4	H	0.315
5	H	0.315
6	H	0.353
7	H	0.315
8	H	0.315

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	-17.168	1.823	0.000
y	1.823	-8.726	0.000
z	0.000	0.000	-11.558

Traceless
	x	y	z
x	-7.026	1.823	0.000
y	1.823	5.636	0.000
z	0.000	0.000	1.389

Polar
3z²-r²	2.778
x²-y²	-8.441
xy	1.823
xz	0.000
yz	0.000

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

	x	y	z
x	1.310	-0.540	0.000
y	-0.540	2.670	0.000
z	0.000	0.000	2.592

<r²> (average value of r²) Å²

<r²>	71.184
(<r²>)^1/2	8.437

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-112.365460
Energy at 298.15K	-112.370634
HF Energy	-112.365460
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.796808

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3949	3553	18.63
2	A'	3935	3541	76.49
3	A'	3748	3373	0.25
4	A'	3729	3356	51.86
5	A'	1817	1635	48.24
6	A'	1807	1626	48.75
7	A'	834	751	521.05
8	A'	791	712	636.30
9	A'	398	358	83.76
10	A'	126	113	18.17
11	A'	115	104	59.59
12	A"	3970	3573	7.02
13	A"	3950	3554	15.59
14	A"	1843	1659	74.19
15	A"	1817	1635	26.97
16	A"	291	262	49.16
17	A"	138	124	30.49
18	A"	40	36	18.88

Unscaled Zero Point Vibrational Energy (zpe) 16648.2 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 14981.7 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/LANL2DZ

A	B	C
3.94242	0.16903	0.16670

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.173	0.693	0.000
N2	-0.019	1.674	0.000
N3	-0.019	-1.603	0.000
H4	0.238	2.153	0.833
H5	0.238	2.153	-0.833
H6	-0.999	-1.422	0.000
H7	0.309	-2.038	-0.834
H8	0.309	-2.038	0.834

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9992	2.3043	1.6823	1.6823	2.4182	2.8592	2.8592
N2	0.9992		3.2769	0.9951	0.9951	3.2473	3.8187	3.8187
N3	2.3043	3.2769		3.8561	3.8561	0.9967	0.9962	0.9962
H4	1.6823	0.9951	3.8561		1.6670	3.8737	4.5114	4.1919
H5	1.6823	0.9951	3.8561	1.6670		3.8737	4.1919	4.5114
H6	2.4182	3.2473	0.9967	3.8737	3.8737		1.6691	1.6691
H7	2.8592	3.8187	0.9962	4.5114	4.1919	1.6691		1.6682
H8	2.8592	3.8187	0.9962	4.1919	4.5114	1.6691	1.6682

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	115.033	H1	N2	H5	115.033
H1	H3	N6	84.306	H1	H3	H7	114.070
H1	H3	H8	114.070	N2	H1	H3	164.162
H4	N2	H5	113.769	N6	H3	H7	113.758
N6	H3	H8	113.758	H7	H3	H8	113.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	H	0.396
2	N	-1.004
3	N	-0.973
4	H	0.303
5	H	0.303
6	H	0.329
7	H	0.322
8	H	0.322

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

	x	y	z	Total
	0.966	-2.052	0.000	2.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.472	2.718	0.000
y	2.718	-10.900	0.000
z	0.000	0.000	-11.590

Traceless
	x	y	z
x	-4.227	2.718	0.000
y	2.718	2.631	0.000
z	0.000	0.000	1.596

Polar
3z²-r²	3.193
x²-y²	-4.572
xy	2.718
xz	0.000
yz	0.000

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

	x	y	z
x	1.716	-0.080	0.000
y	-0.080	2.399	0.000
z	0.000	0.000	2.600

<r²> (average value of r²) Å²

<r²>	71.415
(<r²>)^1/2	8.451

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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