All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

Energy calculated at PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-187.833453
Energy at 298.15K	-187.837585
HF Energy	-187.833453
Nuclear repulsion energy	102.322813

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 PBE1PBE/6-31G(2df,p)

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	3659	3502	20.73
2	A	3571	3417	2.82
3	A	2412	2309	0.10
4	A	1651	1580	8.42
5	A	1197	1145	0.01
6	A	845	808	2.40
7	A	557	533	121.87
8	A	447	428	12.48
9	A	416	398	18.32
10	A	216	206	20.68
11	B	3659	3502	19.82
12	B	3574	3421	7.37
13	B	1652	1581	23.51
14	B	1405	1345	104.51
15	B	1197	1145	0.03
16	B	616	589	310.15
17	B	452	432	26.37
18	B	216	207	22.16

Unscaled Zero Point Vibrational Energy (zpe) 13870.6 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 13274.1 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 PBE1PBE/6-31G(2df,p)

A	B	C
5.22049	0.12044	0.12043

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.604	0.051
C2	-0.002	-0.604	0.051
N3	-0.002	1.947	-0.083
N4	0.002	-1.947	-0.083
H5	-0.334	2.455	0.724
H6	0.851	2.344	-0.448
H7	0.334	-2.455	0.724
H8	-0.851	-2.344	-0.448

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2073	1.3503	2.5545	1.9987	1.9992	3.1495	3.1087
C2	1.2073		2.5545	1.3503	3.1495	3.1087	1.9987	1.9992
N3	1.3503	2.5545		3.8947	1.0095	1.0097	4.4885	4.3893
N4	2.5545	1.3503	3.8947		4.4885	4.3893	1.0095	1.0097
H5	1.9987	3.1495	1.0095	4.4885		1.6708	4.9554	4.9669
H6	1.9992	3.1087	1.0097	4.3893	1.6708		4.9669	4.9868
H7	3.1495	1.9987	4.4885	1.0095	4.9554	4.9669		1.6708
H8	3.1087	1.9992	4.3893	1.0097	4.9669	4.9868	1.6708

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	174.305		C1	N3	H5	115.003
C1	N3	H6	115.034		C2	C1	N3	174.305
C2	N4	H7	115.003		C2	N4	H8	115.034
H5	N3	H6	111.679		H7	N4	H8	111.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.130
2	C	0.130
3	N	-0.680
4	N	-0.680
5	H	0.275
6	H	0.276
7	H	0.275
8	H	0.276

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	1.406	1.406
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.999 3.967 0.000 y 3.967 -13.290 0.000 z 0.000 0.000 -23.127

Traceless   x y z x -4.791 3.967 0.000 y 3.967 9.773 0.000 z 0.000 0.000 -4.983

Polar 3z2-r2 -9.965 x2-y2 -9.709 xy 3.967 xz 0.000 yz 0.000

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

	x	y	z
x	3.206	0.250	0.000
y	0.250	9.102	0.000
z	0.000	0.000	3.202

<r²> (average value of r²) Ų

<r2>	96.143
(<r2>)1/2	9.805

Energy calculated at PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-187.831086
Energy at 298.15K
HF Energy	-187.831086
Nuclear repulsion energy	102.705378

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 PBE1PBE/6-31G(2df,p)

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	3633	3476	0.00
2	A1	2388	2285	0.00
3	A1	1640	1570	0.00
4	A1	866	829	0.00
5	B1	545	521	0.00
6	B2	3640	3483	19.46
7	B2	1651	1580	43.09
8	B2	1461	1398	133.95
9	E	3737	3577	32.34
9	E	3737	3577	32.34
10	E	1141	1092	1.06
10	E	1141	1092	1.06
11	E	465	445	0.00
11	E	465	445	0.00
12	E	190	182	30.29
12	E	190	182	30.29
13	E	403i	386i	225.10
13	E	403i	386i	225.10

Unscaled Zero Point Vibrational Energy (zpe) 13041.1 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 12480.3 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 PBE1PBE/6-31G(2df,p)

A	B	C
5.71293	0.12088	0.12088

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	0.000	-0.606
N3	0.000	0.000	1.934
N4	0.000	0.000	-1.934
H5	0.000	0.856	2.459
H6	0.000	-0.856	2.459
H7	0.856	0.000	-2.459
H8	-0.856	0.000	-2.459

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2121	1.3283	2.5404	2.0409	2.0409	3.1822	3.1822
C2	1.2121		2.5404	1.3283	3.1822	3.1822	2.0409	2.0409
N3	1.3283	2.5404		3.8688	1.0036	1.0036	4.4759	4.4759
N4	2.5404	1.3283	3.8688		4.4759	4.4759	1.0036	1.0036
H5	2.0409	3.1822	1.0036	4.4759		1.7111	5.0645	5.0645
H6	2.0409	3.1822	1.0036	4.4759	1.7111		5.0645	5.0645
H7	3.1822	2.0409	4.4759	1.0036	5.0645	5.0645		1.7111
H8	3.1822	2.0409	4.4759	1.0036	5.0645	5.0645	1.7111

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	180.000		C1	N3	H5	121.513
C1	N3	H6	121.513		C2	C1	N3	180.000
C2	N4	H7	121.513		C2	N4	H8	121.513
H5	N3	H6	116.974		H7	N4	H8	116.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.149
2	C	0.149
3	N	-0.701
4	N	-0.701
5	H	0.276
6	H	0.276
7	H	0.276
8	H	0.276

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 -23.211 0.000 0.000 y 0.000 -23.211 0.000 z 0.000 0.000 -10.399

Traceless   x y z x -6.406 0.000 0.000 y 0.000 -6.406 0.000 z 0.000 0.000 12.812

Polar 3z2-r2 25.624 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	3.114	0.000	0.000
y	0.000	3.114	0.000
z	0.000	0.000	9.357

<r²> (average value of r²) Ų

<r2>	95.737
(<r2>)1/2	9.785