All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-33.431064
Energy at 298.15K	-33.435029
HF Energy	-33.431064
Nuclear repulsion energy	54.620625

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3571	3462	7.23
2	A	3489	3382	1.35
3	A	2317	2246	0.73
4	A	1682	1631	14.14
5	A	1209	1172	0.00
6	A	805	780	5.56
7	A	610	591	142.82
8	A	406	394	1.28
9	A	396	384	30.62
10	A	180	174	24.58
11	B	3571	3462	6.84
12	B	3491	3384	2.53
13	B	1681	1630	25.16
14	B	1334	1293	90.75
15	B	1209	1172	0.08
16	B	672	652	354.35
17	B	402	390	14.84
18	B	181	175	28.89

Unscaled Zero Point Vibrational Energy (zpe) 13602.7 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 13186.5 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/CEP-121G*

A	B	C
5.05177	0.11736	0.11735

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.610	0.056
C2	-0.002	-0.610	0.056
N3	-0.002	1.972	-0.086
N4	0.002	-1.972	-0.086
H5	-0.335	2.489	0.723
H6	0.855	2.369	-0.460
H7	0.335	-2.489	0.723
H8	-0.855	-2.369	-0.460

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2193	1.3694	2.5852	2.0223	2.0221	3.1869	3.1423
C2	1.2193		2.5852	1.3694	3.1869	3.1423	2.0223	2.0221
N3	1.3694	2.5852		3.9433	1.0162	1.0164	4.5458	4.4394
N4	2.5852	1.3694	3.9433		4.5458	4.4394	1.0162	1.0164
H5	2.0223	3.1869	1.0162	4.5458		1.6825	5.0226	5.0268
H6	2.0221	3.1423	1.0164	4.4394	1.6825		5.0268	5.0370
H7	3.1869	2.0223	4.5458	1.0162	5.0226	5.0268		1.6825
H8	3.1423	2.0221	4.4394	1.0164	5.0268	5.0370	1.6825

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	174.028		C1	N3	H5	115.131
C1	N3	H6	115.099		C2	C1	N3	174.028
C2	N4	H7	115.131		C2	N4	H8	115.099
H5	N3	H6	111.746		H7	N4	H8	111.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.280
2	C	-0.280
3	N	-0.404
4	N	-0.404
5	H	0.342
6	H	0.343
7	H	0.342
8	H	0.343

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	1.626	1.626
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.649 4.697 0.000 y 4.697 -13.759 0.000 z 0.000 0.000 -23.859

Traceless   x y z x -4.840 4.697 0.000 y 4.697 9.995 0.000 z 0.000 0.000 -5.154

Polar 3z2-r2 -10.309 x2-y2 -9.890 xy 4.697 xz 0.000 yz 0.000

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

	x	y	z
x	3.387	0.222	0.000
y	0.222	9.551	0.000
z	0.000	0.000	3.376

<r²> (average value of r²) Ų

<r2>	81.443
(<r2>)1/2	9.025

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-33.427533
Energy at 298.15K
HF Energy	-33.427533
Nuclear repulsion energy	54.781734

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3552	3444	0.00
2	A1	2284	2214	0.00
3	A1	1649	1598	0.00
4	A1	830	805	0.00
5	B1	539	522	0.00
6	B2	3559	3450	4.02
7	B2	1658	1607	34.33
8	B2	1402	1359	141.11
9	E	3656	3544	17.95
9	E	3656	3544	17.95
10	E	1126	1091	2.00
10	E	1126	1091	2.00
11	E	416	404	1.55
11	E	416	404	1.55
12	E	127	123	38.37
12	E	127	123	38.37
13	E	447i	434i	270.77
13	E	447i	434i	270.77

Unscaled Zero Point Vibrational Energy (zpe) 12613.3 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 12227.4 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/CEP-121G*

A	B	C
5.60322	0.11785	0.11785

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
N3	0.000	0.000	1.960
N4	0.000	0.000	-1.960
H5	0.000	0.864	2.486
H6	0.000	-0.864	2.486
H7	0.864	0.000	-2.486
H8	-0.864	0.000	-2.486

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2248	1.3479	2.5727	2.0633	2.0633	3.2167	3.2167
C2	1.2248		2.5727	1.3479	3.2167	3.2167	2.0633	2.0633
N3	1.3479	2.5727		3.9206	1.0113	1.0113	4.5296	4.5296
N4	2.5727	1.3479	3.9206		4.5296	4.5296	1.0113	1.0113
H5	2.0633	3.2167	1.0113	4.5296		1.7278	5.1201	5.1201
H6	2.0633	3.2167	1.0113	4.5296	1.7278		5.1201	5.1201
H7	3.2167	2.0633	4.5296	1.0113	5.1201	5.1201		1.7278
H8	3.2167	2.0633	4.5296	1.0113	5.1201	5.1201	1.7278

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	180.000		C1	N3	H5	121.327
C1	N3	H6	121.327		C2	C1	N3	180.000
C2	N4	H7	121.327		C2	N4	H8	121.327
H5	N3	H6	117.346		H7	N4	H8	117.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.271
2	C	-0.271
3	N	-0.426
4	N	-0.426
5	H	0.349
6	H	0.349
7	H	0.349
8	H	0.349

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 -23.931 0.000 0.000 y 0.000 -23.931 0.000 z 0.000 0.000 -10.295

Traceless   x y z x -6.818 0.000 0.000 y 0.000 -6.818 0.000 z 0.000 0.000 13.636

Polar 3z2-r2 27.272 x2-y2 0.000 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	3.217	0.000	0.000
y	0.000	3.217	0.000
z	0.000	0.000	9.895

<r²> (average value of r²) Ų

<r2>	81.244
(<r2>)1/2	9.014