All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-190.451667
Energy at 298.15K
HF Energy	-190.451667
Nuclear repulsion energy	88.291960

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 HSEh1PBE/6-31G**

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	3108	2966	27.12	195.71	0.11	0.20
2	A1	2371	2262	880.07	30.42	0.35	0.51
3	A1	1834	1750	25.89	0.60	0.54	0.70
4	A1	1487	1419	3.61	17.56	0.52	0.69
5	A1	947	904	6.50	40.07	0.28	0.44
6	B1	1018	972	24.34	0.09	0.75	0.86
7	B1	658	628	22.77	2.22	0.75	0.86
8	B1	235	224	0.03	4.66	0.75	0.86
9	B2	3182	3036	11.11	128.23	0.75	0.86
10	B2	1065	1016	1.15	0.34	0.75	0.86
11	B2	454	434	16.11	1.92	0.75	0.86
12	B2	73i	70i	15.54	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8141.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 7769.4 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 HSEh1PBE/6-31G**

A	B	C
9.78337	0.13882	0.13688

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.874
C2	0.000	0.000	-0.558
C3	0.000	0.000	0.720
O4	0.000	0.000	1.898
H5	0.000	0.925	-2.455
H6	0.000	-0.925	-2.455

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3161	2.5937	3.7722	1.0920	1.0920
C2	1.3161		1.2776	2.4562	2.1104	2.1104
C3	2.5937	1.2776		1.1786	3.3065	3.3065
O4	3.7722	2.4562	1.1786		4.4503	4.4503
H5	1.0920	2.1104	3.3065	4.4503		1.8492
H6	1.0920	2.1104	3.3065	4.4503	1.8492

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	122.143
C2	C1	H6	122.143		C2	C3	O4	180.000
H5	C1	H6	115.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.343
2	C	0.236
3	C	0.170
4	O	-0.391
5	H	0.164
6	H	0.164

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	-2.706	2.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.145 0.000 0.000 y 0.000 -21.943 0.000 z 0.000 0.000 -21.320

Traceless   x y z x -0.513 0.000 0.000 y 0.000 -0.210 0.000 z 0.000 0.000 0.724

Polar 3z2-r2 1.447 x2-y2 -0.202 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	1.889	0.000	0.000
y	0.000	2.749	0.000
z	0.000	0.000	10.144

<r²> (average value of r²) Ų

<r2>	82.254
(<r2>)1/2	9.069

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-190.451984
Energy at 298.15K
HF Energy	-190.451984
Nuclear repulsion energy	88.426298

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 HSEh1PBE/6-31G**

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'	3195	3049	10.81	121.14	0.70	0.82
2	A'	3115	2972	25.97	164.06	0.11	0.20
3	A'	2300	2195	885.76	34.59	0.36	0.53
4	A'	1813	1730	11.78	1.02	0.66	0.79
5	A'	1491	1423	1.62	18.60	0.55	0.71
6	A'	1067	1018	11.08	4.17	0.16	0.27
7	A'	964	920	4.31	34.22	0.23	0.38
8	A'	483	461	15.67	3.82	0.60	0.75
9	A'	128	122	19.95	4.89	0.74	0.85
10	A"	1022	976	24.01	0.19	0.75	0.86
11	A"	691	659	18.30	2.70	0.75	0.86
12	A"	260	248	1.33	6.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8264.0 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 7886.4 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 HSEh1PBE/6-31G**

A	B	C
6.24007	0.14310	0.13989

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	-1.628	0.000
C2	0.000	-0.622	0.000
C3	-0.289	0.640	0.000
O4	-0.735	1.726	0.000
H5	1.941	-1.483	0.000
H6	0.521	-2.664	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3226	2.5411	3.7132	1.0921	1.0903
C2	1.3226		1.2942	2.4602	2.1237	2.1076
C3	2.5411	1.2942		1.1745	3.0787	3.4015
O4	3.7132	2.4602	1.1745		4.1787	4.5661
H5	1.0921	2.1237	3.0787	4.1787		1.8475
H6	1.0903	2.1076	3.4015	4.5661	1.8475

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	152.390		C2	C1	H5	122.883
C2	C1	H6	121.433		C2	C3	O4	170.518
H5	C1	H6	115.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.288
2	C	0.004
3	C	0.338
4	O	-0.375
5	H	0.161
6	H	0.160

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.633	-1.935	0.000	2.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.519 -0.804 0.000 y -0.804 -21.997 0.000 z 0.000 0.000 -22.227

Traceless   x y z x 0.593 -0.804 0.000 y -0.804 -0.123 0.000 z 0.000 0.000 -0.469

Polar 3z2-r2 -0.939 x2-y2 0.478 xy -0.804 xz 0.000 yz 0.000

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

	x	y	z
x	4.236	-2.561	0.000
y	-2.561	8.681	0.000
z	0.000	0.000	1.933

<r²> (average value of r²) Ų

<r2>	80.775
(<r2>)1/2	8.987