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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-113.118849
Energy at 298.15K	-113.124371
HF Energy	-113.118849
Nuclear repulsion energy	40.728414

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3617	3460	0.00
2	Ag	3491	3339	0.00
3	Ag	1685	1611	0.00
4	Ag	1102	1054	0.00
5	Ag	488	467	0.00
6	Ag	159	152	0.00
7	Au	3637	3479	0.71
8	Au	1704	1630	35.49
9	Au	262	250	98.15
10	Au	92	88	25.55
11	Bg	3637	3479	0.00
12	Bg	1690	1617	0.00
13	Bg	129	123	0.00
14	Bu	3617	3460	27.81
15	Bu	3495	3343	23.99
16	Bu	1659	1587	24.18
17	Bu	1078	1031	395.25
18	Bu	137	131	275.86

Unscaled Zero Point Vibrational Energy (zpe) 15839.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15150.7 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 wB97X-D/6-311G**

A	B	C
4.61344	0.19491	0.19116

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.641	0.762	0.000
N2	0.000	1.544	0.000
N3	0.000	-1.544	0.000
H4	0.147	2.106	0.822
H5	0.147	2.106	-0.822
H6	-0.641	-0.762	0.000
H7	-0.147	-2.106	-0.822
H8	-0.147	-2.106	0.822

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0106	2.3933	1.6511	1.6511	1.9916	3.0863	3.0863
N2	1.0106		3.0874	1.0068	1.0068	2.3933	3.7444	3.7444
N3	2.3933	3.0874		3.7444	3.7444	1.0106	1.0068	1.0068
H4	1.6511	1.0068	3.7444		1.6435	3.0863	4.5316	4.2231
H5	1.6511	1.0068	3.7444	1.6435		3.0863	4.2231	4.5316
H6	1.9916	2.3933	1.0106	3.0863	3.0863		1.6511	1.6511
H7	3.0863	3.7444	1.0068	4.5316	4.2231	1.6511		1.6435
H8	3.0863	3.7444	1.0068	4.2231	4.5316	1.6511	1.6435

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H1	N2	H4	109.856		H1	N2	H5	109.856
H1	H3	N6	54.882		H1	H3	H7	125.283
H1	H3	H8	125.283		N2	H1	H3	125.118
H4	N2	H5	109.424		N6	H3	H7	109.856
N6	H3	H8	109.856		H7	H3	H8	109.424

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	H	0.210
2	N	-0.607
3	N	-0.607
4	H	0.198
5	H	0.198
6	H	0.210
7	H	0.198
8	H	0.198

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 -16.577 3.581 0.000 y 3.581 -9.174 0.000 z 0.000 0.000 -12.254

Traceless   x y z x -5.863 3.581 0.000 y 3.581 5.241 0.000 z 0.000 0.000 0.622

Polar 3z2-r2 1.244 x2-y2 -7.403 xy 3.581 xz 0.000 yz 0.000

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

	x	y	z
x	2.476	0.078	0.000
y	0.078	3.663	0.000
z	0.000	0.000	2.938

<r²> (average value of r²) Ų

<r2>	63.767
(<r2>)1/2	7.985

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-113.118839
Energy at 298.15K
HF Energy	-113.118839
Nuclear repulsion energy	40.795621

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 wB97X-D/6-311G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**

A	B	C
4.61344	0.19491	0.19116

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.164	0.677	0.000
N2	-0.032	1.673	0.000
N3	-0.032	-1.563	0.000
H4	0.402	2.081	0.815
H5	0.402	2.081	-0.815
H6	-1.038	-1.485	0.000
H7	0.262	-2.061	-0.826
H8	0.262	-2.061	0.826

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0148	2.2482	1.6409	1.6409	2.4732	2.8613	2.8613
N2	1.0148		3.2353	1.0098	1.0098	3.3135	3.8351	3.8351
N3	2.2482	3.2353		3.7589	3.7589	1.0090	1.0082	1.0082
H4	1.6409	1.0098	3.7589		1.6298	3.9309	4.4572	4.1444
H5	1.6409	1.0098	3.7589	1.6298		3.9309	4.1444	4.4572
H6	2.4732	3.3135	1.0090	3.9309	3.9309		1.6446	1.6446
H7	2.8613	3.8351	1.0082	4.4572	4.1444	1.6446		1.6511
H8	2.8613	3.8351	1.0082	4.1444	4.4572	1.6446	1.6511

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H1	N2	H4	108.278		H1	N2	H5	108.278
H1	H3	N6	90.556		H1	H3	H7	117.833
H1	H3	H8	117.833		N2	H1	H3	163.857
H4	N2	H5	107.598		N6	H3	H7	109.229
N6	H3	H8	109.229		H7	H3	H8	109.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	H	0.209
2	N	-0.608
3	N	-0.607
4	H	0.198
5	H	0.198
6	H	0.210
7	H	0.200
8	H	0.200

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

	x	y	z	Total
	0.018	-0.076	0.000	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.602 3.555 0.000 y 3.555 -9.241 0.000 z 0.000 0.000 -12.224

Traceless   x y z x -5.870 3.555 0.000 y 3.555 5.172 0.000 z 0.000 0.000 0.697

Polar 3z2-r2 1.395 x2-y2 -7.361 xy 3.555 xz 0.000 yz 0.000

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

	x	y	z
x	2.476	0.078	0.000
y	0.078	3.663	0.000
z	0.000	0.000	2.938

<r²> (average value of r²) Ų

<r2>	63.463
(<r2>)1/2	7.966