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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-113.175054
Energy at 298.15K	-113.180273
HF Energy	-113.175054
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.263462

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3568	3448	0.00
2	A_g	3452	3337	0.00
3	A_g	1679	1623	0.00
4	A_g	1090	1053	0.00
5	A_g	440	425	0.00
6	A_g	137	133	0.00
7	A_u	3581	3462	1.71
8	A_u	1694	1637	26.71
9	A_u	227	219	76.46
10	A_u	95	92	27.89
11	B_g	3581	3461	0.00
12	B_g	1683	1627	0.00
13	B_g	125	120	0.00
14	B_u	3567	3448	29.56
15	B_u	3454	3339	26.25
16	B_u	1659	1603	17.92
17	B_u	1068	1033	309.77
18	B_u	38	36	229.78

Unscaled Zero Point Vibrational Energy (zpe) 15568.3 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15048.3 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 B3LYP/cc-pVTZ

A	B	C
4.60996	0.18460	0.18128

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.680	0.828	0.000
N2	0.000	1.582	0.000
N3	0.000	-1.582	0.000
H4	0.192	2.156	0.813
H5	0.192	2.156	-0.813
H6	-0.680	-0.828	0.000
H7	-0.192	-2.156	-0.813
H8	-0.192	-2.156	0.813

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0154	2.5041	1.6317	1.6317	2.1421	3.2132	3.2132
N2	1.0154		3.1646	1.0135	1.0135	2.5041	3.8305	3.8305
N3	2.5041	3.1646		3.8305	3.8305	1.0154	1.0135	1.0135
H4	1.6317	1.0135	3.8305		1.6261	3.2132	4.6244	4.3291
H5	1.6317	1.0135	3.8305	1.6261		3.2132	4.3291	4.6244
H6	2.1421	2.5041	1.0154	3.2132	3.2132		1.6317	1.6317
H7	3.2132	3.8305	1.0135	4.6244	4.3291	1.6317		1.6261
H8	3.2132	3.8305	1.0135	4.3291	4.6244	1.6317	1.6261

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	107.073	H1	N2	H5	107.073
H1	H3	N6	57.758	H1	H3	H7	126.605
H1	H3	H8	126.605	N2	H1	H3	122.242
H4	N2	H5	106.689	N6	H3	H7	107.073
N6	H3	H8	107.073	H7	H3	H8	106.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.164
2	N	-0.464
3	N	-0.464
4	H	0.150
5	H	0.150
6	H	0.164
7	H	0.150
8	H	0.150

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	-16.844	3.289	0.000
y	3.289	-9.739	0.000
z	0.000	0.000	-12.557

Traceless
	x	y	z
x	-5.696	3.289	0.000
y	3.289	4.962	0.000
z	0.000	0.000	0.734

Polar
3z²-r²	1.468
x²-y²	-7.105
xy	3.289
xz	0.000
yz	0.000

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

	x	y	z
x	3.019	0.139	0.000
y	0.139	4.152	0.000
z	0.000	0.000	3.332

<r²> (average value of r²) Å²

<r²>	66.880
(<r²>)^1/2	8.178

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-113.175052
Energy at 298.15K	-113.180160
HF Energy	-113.175052
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.679412

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3464	4.10
2	A'	3536	3418	41.60
3	A'	3466	3350	1.00
4	A'	3420	3306	85.08
5	A'	1679	1623	10.89
6	A'	1665	1610	16.23
7	A'	1104	1067	118.35
8	A'	1065	1029	145.11
9	A'	373	360	43.73
10	A'	139	135	13.72
11	A'	32	31	88.49
12	A"	3586	3466	3.12
13	A"	3570	3450	0.06
14	A"	1706	1649	10.14
15	A"	1673	1617	17.91
16	A"	268	259	42.25
17	A"	121	117	41.02
18	A"	47	45	13.52

Unscaled Zero Point Vibrational Energy (zpe) 15516.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 14997.9 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 B3LYP/cc-pVTZ

A	B	C
3.99502	0.17312	0.17118

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.692	0.000
N2	-0.027	1.682	0.000
N3	-0.027	-1.593	0.000
H4	0.340	2.126	0.821
H5	0.340	2.126	-0.821
H6	-1.021	-1.440	0.000
H7	0.274	-2.065	-0.834
H8	0.274	-2.065	0.834

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0090	2.2930	1.6613	1.6613	2.4411	2.8824	2.8824
N2	1.0090		3.2744	1.0032	1.0032	3.2758	3.8504	3.8504
N3	2.2930	3.2744		3.8258	3.8258	1.0055	1.0048	1.0048
H4	1.6613	1.0032	3.8258		1.6422	3.9039	4.5066	4.1916
H5	1.6613	1.0032	3.8258	1.6422		3.9039	4.1916	4.5066
H6	2.4411	3.2758	1.0055	3.9039	3.9039		1.6622	1.6622
H7	2.8824	3.8504	1.0048	4.5066	4.1916	1.6622		1.6684
H8	2.8824	3.8504	1.0048	4.1916	4.5066	1.6622	1.6684

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	111.301	H1	N2	H5	111.301
H1	H3	N6	86.145	H1	H3	H7	116.291
H1	H3	H8	116.291	N2	H1	H3	163.913
H4	N2	H5	109.870	N6	H3	H7	111.554
N6	H3	H8	111.554	H7	H3	H8	112.250

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.152
2	N	-0.489
3	N	-0.427
4	H	0.143
5	H	0.143
6	H	0.168
7	H	0.155
8	H	0.155

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

	x	y	z	Total
	0.817	-2.291	0.000	2.432
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.372	3.355	0.000
y	3.355	-11.473	0.000
z	0.000	0.000	-12.584

Traceless
	x	y	z
x	-3.343	3.355	0.000
y	3.355	2.505	0.000
z	0.000	0.000	0.838

Polar
3z²-r²	1.677
x²-y²	-3.899
xy	3.355
xz	0.000
yz	0.000

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

	x	y	z
x	3.098	0.106	0.000
y	0.106	4.000	0.000
z	0.000	0.000	3.352

<r²> (average value of r²) Å²

<r²>	70.489
(<r²>)^1/2	8.396

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

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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