All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

Energy calculated at TPSSh/STO-3G

	hartrees
Energy at 0K	-185.643504
Energy at 298.15K	-185.647169
HF Energy	-185.643504
Nuclear repulsion energy	99.144602

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 TPSSh/STO-3G

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	3656	3656	1.34
2	A	3480	3480	2.58
3	A	2571	2571	0.20
4	A	1813	1813	6.51
5	A	1322	1322	0.84
6	A	889	889	25.04
7	A	662	662	29.62
8	A	364	364	1.19
9	A	282	282	49.67
10	A	199	199	0.95
11	B	3655	3655	1.30
12	B	3483	3483	5.19
13	B	1806	1806	10.80
14	B	1362	1362	5.78
15	B	1321	1321	1.14
16	B	804	804	277.11
17	B	366	366	16.48
18	B	207	207	9.98

Unscaled Zero Point Vibrational Energy (zpe) 14121.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14121.2 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 TPSSh/STO-3G

A	B	C
4.40768	0.11419	0.11413

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.608	0.021
C2	-0.007	-0.608	0.021
N3	-0.007	1.993	-0.067
N4	0.007	-1.993	-0.067
H5	-0.347	2.500	0.790
H6	0.871	2.436	-0.443
H7	0.347	-2.500	0.790
H8	-0.871	-2.436	-0.443

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2165	1.3876	2.6027	2.0732	2.0736	3.2203	3.2017
C2	1.2165		2.6027	1.3876	3.2203	3.2017	2.0732	2.0736
N3	1.3876	2.6027		3.9860	1.0527	1.0527	4.5881	4.5276
N4	2.6027	1.3876	3.9860		4.5881	4.5276	1.0527	1.0527
H5	2.0732	3.2203	1.0527	4.5881		1.7343	5.0485	5.1146
H6	2.0736	3.2017	1.0527	4.5276	1.7343		5.1146	5.1732
H7	3.2203	2.0732	4.5881	1.0527	5.0485	5.1146		1.7343
H8	3.2017	2.0736	4.5276	1.0527	5.1146	5.1732	1.7343

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	176.137		C1	N3	H5	115.647
C1	N3	H6	115.676		C2	C1	N3	176.137
C2	N4	H7	115.647		C2	N4	H8	115.676
H5	N3	H6	110.925		H7	N4	H8	110.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.026
2	C	-0.026
3	N	-0.344
4	N	-0.344
5	H	0.184
6	H	0.186
7	H	0.184
8	H	0.186

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	2.101	2.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	1.398	0.729	0.000
y	0.729	6.363	0.000
z	0.000	0.000	1.354

<r²> (average value of r²) Ų

<r2>	100.193
(<r2>)1/2	10.010

Energy calculated at TPSSh/STO-3G

	hartrees
Energy at 0K	-185.633840
Energy at 298.15K
HF Energy	-185.633840
Nuclear repulsion energy	100.649358

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 TPSSh/STO-3G

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	3657	3657	0.00
2	A1	2559	2559	0.00
3	A1	1746	1746	0.00
4	A1	866	866	0.00
5	B1	564	564	0.00
6	B2	3672	3672	9.08
7	B2	1761	1761	3.29
8	B2	1504	1504	60.60
9	E	3839	3839	2.34
9	E	3839	3839	2.34
10	E	1179	1179	1.33
10	E	1179	1179	1.33
11	E	394	394	0.01
11	E	394	394	0.01
12	E	154	154	18.23
12	E	154	154	18.23
13	E	499i	499i	280.61
13	E	499i	499i	280.61

Unscaled Zero Point Vibrational Energy (zpe) 13231.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13231.7 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 TPSSh/STO-3G

A	B	C
5.38833	0.11668	0.11668

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
N3	0.000	0.000	1.968
N4	0.000	0.000	-1.968
H5	0.000	0.881	2.519
H6	0.000	-0.881	2.519
H7	0.881	0.000	-2.519
H8	-0.881	0.000	-2.519

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2171	1.3593	2.5764	2.1038	2.1038	3.2493	3.2493
C2	1.2171		2.5764	1.3593	3.2493	3.2493	2.1038	2.1038
N3	1.3593	2.5764		3.9356	1.0392	1.0392	4.5725	4.5725
N4	2.5764	1.3593	3.9356		4.5725	4.5725	1.0392	1.0392
H5	2.1038	3.2493	1.0392	4.5725		1.7619	5.1898	5.1898
H6	2.1038	3.2493	1.0392	4.5725	1.7619		5.1898	5.1898
H7	3.2493	2.1038	4.5725	1.0392	5.1898	5.1898		1.7619
H8	3.2493	2.1038	4.5725	1.0392	5.1898	5.1898	1.7619

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	180.000		C1	N3	H5	122.033
C1	N3	H6	122.033		C2	C1	N3	180.000
C2	N4	H7	122.033		C2	N4	H8	122.033
H5	N3	H6	115.933		H7	N4	H8	115.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.021
2	C	-0.021
3	N	-0.377
4	N	-0.377
5	H	0.199
6	H	0.199
7	H	0.199
8	H	0.199

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

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

	x	y	z
x	1.067	0.000	0.000
y	0.000	1.067	0.000
z	0.000	0.000	6.772

<r²> (average value of r²) Ų

<r2>	98.113
(<r2>)1/2	9.905