All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-185.403121
Energy at 298.15K	-185.406932
HF Energy	-185.403121
Nuclear repulsion energy	99.992914

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/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	3788	3341	0.12
2	A	3609	3183	0.58
3	A	2634	2324	0.29
4	A	1822	1607	7.31
5	A	1325	1169	0.36
6	A	876	772	18.64
7	A	626	552	68.48
8	A	412	364	0.20
9	A	321	283	44.92
10	A	223	197	4.55
11	B	3787	3340	0.12
12	B	3613	3187	0.25
13	B	1818	1603	6.81
14	B	1415	1248	13.83
15	B	1325	1169	0.40
16	B	732	646	328.56
17	B	414	365	17.56
18	B	225	199	11.13

Unscaled Zero Point Vibrational Energy (zpe) 14481.4 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 12774.1 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/STO-3G

A	B	C
4.59159	0.11594	0.11590

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.605	0.017
C2	-0.007	-0.605	0.017
N3	-0.007	1.983	-0.064
N4	0.007	-1.983	-0.064
H5	-0.352	2.487	0.787
H6	0.862	2.428	-0.443
H7	0.352	-2.487	0.787
H8	-0.862	-2.428	-0.443

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2100	1.3810	2.5897	2.0652	2.0652	3.2053	3.1882
C2	1.2100		2.5897	1.3810	3.2053	3.1882	2.0652	2.0652
N3	1.3810	2.5897		3.9670	1.0473	1.0473	4.5652	4.5092
N4	2.5897	1.3810	3.9670		4.5652	4.5092	1.0473	1.0473
H5	2.0652	3.2053	1.0473	4.5652		1.7295	5.0241	5.0923
H6	2.0652	3.1882	1.0473	4.5092	1.7295		5.0923	5.1523
H7	3.2053	2.0652	4.5652	1.0473	5.0241	5.0923		1.7295
H8	3.1882	2.0652	4.5092	1.0473	5.0923	5.1523	1.7295

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	176.397		C1	N3	H5	115.851
C1	N3	H6	115.842		C2	C1	N3	176.397
C2	N4	H7	115.851		C2	N4	H8	115.842
H5	N3	H6	111.319		H7	N4	H8	111.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.022
2	C	-0.022
3	N	-0.371
4	N	-0.371
5	H	0.195
6	H	0.197
7	H	0.195
8	H	0.197

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	2.057	2.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.757 5.459 0.000 y 5.459 -15.621 0.000 z 0.000 0.000 -21.261

Traceless   x y z x -2.316 5.459 0.000 y 5.459 5.388 0.000 z 0.000 0.000 -3.072

Polar 3z2-r2 -6.145 x2-y2 -5.136 xy 5.459 xz 0.000 yz 0.000

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

	x	y	z
x	1.274	0.579	0.000
y	0.579	6.162	0.000
z	0.000	0.000	1.251

<r²> (average value of r²) Ų

<r2>	98.815
(<r2>)1/2	9.941

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-185.396963
Energy at 298.15K
HF Energy	-185.396963
Nuclear repulsion energy	101.164356

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/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	3752	3310	0.00
2	A1	2613	2305	0.00
3	A1	1759	1551	0.00
4	A1	885	781	0.00
5	B1	562	496	0.00
6	B2	3767	3323	24.39
7	B2	1776	1566	11.23
8	B2	1533	1353	61.55
9	E	3938	3474	6.77
9	E	3938	3474	6.77
10	E	1199	1057	1.78
10	E	1199	1057	1.78
11	E	436	385	1.11
11	E	436	385	1.11
12	E	197	174	18.42
12	E	197	174	18.42
13	E	441i	389i	296.06
13	E	441i	389i	296.06

Unscaled Zero Point Vibrational Energy (zpe) 13652.7 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 12043.0 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/STO-3G

A	B	C
5.44361	0.11784	0.11784

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
N3	0.000	0.000	1.959
N4	0.000	0.000	-1.959
H5	0.000	0.876	2.504
H6	0.000	-0.876	2.504
H7	0.876	0.000	-2.504
H8	-0.876	0.000	-2.504

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2107	1.3532	2.5639	2.0915	2.0915	3.2309	3.2309
C2	1.2107		2.5639	1.3532	3.2309	3.2309	2.0915	2.0915
N3	1.3532	2.5639		3.9172	1.0325	1.0325	4.5482	4.5482
N4	2.5639	1.3532	3.9172		4.5482	4.5482	1.0325	1.0325
H5	2.0915	3.2309	1.0325	4.5482		1.7529	5.1599	5.1599
H6	2.0915	3.2309	1.0325	4.5482	1.7529		5.1599	5.1599
H7	3.2309	2.0915	4.5482	1.0325	5.1599	5.1599		1.7529
H8	3.2309	2.0915	4.5482	1.0325	5.1599	5.1599	1.7529

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	180.000		C1	N3	H5	121.913
C1	N3	H6	121.913		C2	C1	N3	180.000
C2	N4	H7	121.913		C2	N4	H8	121.913
H5	N3	H6	116.174		H7	N4	H8	116.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.019
2	C	-0.019
3	N	-0.396
4	N	-0.396
5	H	0.207
6	H	0.207
7	H	0.207
8	H	0.207

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 -21.264 0.000 0.000 y 0.000 -21.264 0.000 z 0.000 0.000 -10.073

Traceless   x y z x -5.595 0.000 0.000 y 0.000 -5.595 0.000 z 0.000 0.000 11.191

Polar 3z2-r2 22.382 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	1.026	0.000	0.000
y	0.000	1.026	0.000
z	0.000	0.000	6.489

<r²> (average value of r²) Ų

<r2>	97.214
(<r2>)1/2	9.860