All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-188.005081
Energy at 298.15K	-188.009211
HF Energy	-188.005081
Nuclear repulsion energy	102.373724

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 mPW1PW91/6-31G(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	3664	3498	20.54
2	A	3576	3414	2.82
3	A	2412	2303	0.10
4	A	1656	1581	8.33
5	A	1199	1145	0.01
6	A	844	806	2.45
7	A	555	530	122.86
8	A	447	427	13.43
9	A	418	399	17.86
10	A	215	206	20.71
11	B	3663	3498	19.67
12	B	3579	3417	7.26
13	B	1657	1582	23.17
14	B	1403	1340	105.26
15	B	1199	1145	0.03
16	B	613	585	309.23
17	B	452	432	27.14
18	B	216	206	22.16

Unscaled Zero Point Vibrational Energy (zpe) 13884.4 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 13255.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
5.23853	0.12053	0.12052

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.603	0.051
C2	-0.002	-0.603	0.051
N3	-0.002	1.947	-0.083
N4	0.002	-1.947	-0.083
H5	-0.334	2.455	0.722
H6	0.850	2.343	-0.448
H7	0.334	-2.455	0.722
H8	-0.850	-2.343	-0.448

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2062	1.3503	2.5533	1.9984	1.9989	3.1485	3.1072
C2	1.2062		2.5533	1.3503	3.1485	3.1072	1.9984	1.9989
N3	1.3503	2.5533		3.8934	1.0085	1.0087	4.4874	4.3878
N4	2.5533	1.3503	3.8934		4.4874	4.3878	1.0085	1.0087
H5	1.9984	3.1485	1.0085	4.4874		1.6693	4.9554	4.9655
H6	1.9989	3.1072	1.0087	4.3878	1.6693		4.9655	4.9847
H7	3.1485	1.9984	4.4874	1.0085	4.9554	4.9655		1.6693
H8	3.1072	1.9989	4.3878	1.0087	4.9655	4.9847	1.6693

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	174.285		C1	N3	H5	115.049
C1	N3	H6	115.079		C2	C1	N3	174.285
C2	N4	H7	115.049		C2	N4	H8	115.079
H5	N3	H6	111.692		H7	N4	H8	111.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.133
2	C	0.133
3	N	-0.684
4	N	-0.684
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	1.396	1.396
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.955 3.937 0.000 y 3.937 -13.254 0.000 z 0.000 0.000 -23.081

Traceless   x y z x -4.788 3.937 0.000 y 3.937 9.764 0.000 z 0.000 0.000 -4.976

Polar 3z2-r2 -9.952 x2-y2 -9.701 xy 3.937 xz 0.000 yz 0.000

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

	x	y	z
x	3.195	0.243	0.000
y	0.243	9.072	0.000
z	0.000	0.000	3.191

<r²> (average value of r²) Ų

<r2>	96.058
(<r2>)1/2	9.801

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-188.002787
Energy at 298.15K
HF Energy	-188.002787
Nuclear repulsion energy	102.752029

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 mPW1PW91/6-31G(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	3637	3472	0.00
2	A1	2387	2279	0.00
3	A1	1646	1571	0.00
4	A1	865	826	0.00
5	B1	544	520	0.00
6	B2	3643	3478	18.90
7	B2	1656	1581	41.56
8	B2	1458	1392	136.24
9	E	3741	3572	32.02
9	E	3741	3572	32.02
10	E	1144	1092	1.04
10	E	1144	1092	1.04
11	E	466	445	0.00
11	E	466	445	0.00
12	E	190	181	30.24
12	E	190	181	30.24
13	E	401i	383i	225.92
13	E	401i	383i	225.92

Unscaled Zero Point Vibrational Energy (zpe) 13058.0 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 12466.4 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 mPW1PW91/6-31G(2df,p)

A	B	C
5.72461	0.12097	0.12097

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

Geometric Data calculated at mPW1PW91/6-31G(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	0.855	2.458
H6	0.000	-0.855	2.458
H7	0.855	0.000	-2.458
H8	-0.855	0.000	-2.458

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2110	1.3283	2.5393	2.0401	2.0401	3.1804	3.1804
C2	1.2110		2.5393	1.3283	3.1804	3.1804	2.0401	2.0401
N3	1.3283	2.5393		3.8675	1.0026	1.0026	4.4741	4.4741
N4	2.5393	1.3283	3.8675		4.4741	4.4741	1.0026	1.0026
H5	2.0401	3.1804	1.0026	4.4741		1.7094	5.0623	5.0623
H6	2.0401	3.1804	1.0026	4.4741	1.7094		5.0623	5.0623
H7	3.1804	2.0401	4.4741	1.0026	5.0623	5.0623		1.7094
H8	3.1804	2.0401	4.4741	1.0026	5.0623	5.0623	1.7094

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	180.000		C1	N3	H5	121.521
C1	N3	H6	121.521		C2	C1	N3	180.000
C2	N4	H7	121.521		C2	N4	H8	121.521
H5	N3	H6	116.958		H7	N4	H8	116.958

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.152
2	C	0.152
3	N	-0.705
4	N	-0.705
5	H	0.277
6	H	0.277
7	H	0.277
8	H	0.277

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 -23.164 0.000 0.000 y 0.000 -23.164 0.000 z 0.000 0.000 -10.416

Traceless   x y z x -6.374 0.000 0.000 y 0.000 -6.374 0.000 z 0.000 0.000 12.748

Polar 3z2-r2 25.495 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	3.104	0.000	0.000
y	0.000	3.104	0.000
z	0.000	0.000	9.317

<r²> (average value of r²) Ų

<r2>	95.654
(<r2>)1/2	9.780