All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-190.496862
Energy at 298.15K
HF Energy	-190.496862
Nuclear repulsion energy	88.666121

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/6-311G*

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	3091	2966	36.34	201.83	0.13	0.23
2	A1	2362	2266	961.85	31.97	0.38	0.55
3	A1	1824	1750	29.05	0.50	0.71	0.83
4	A1	1487	1427	2.63	15.90	0.55	0.71
5	A1	940	902	6.72	40.50	0.26	0.42
6	B1	1014	973	25.69	0.57	0.75	0.86
7	B1	663	636	27.04	1.31	0.75	0.86
8	B1	220	211	0.77	3.94	0.75	0.86
9	B2	3162	3034	13.64	135.53	0.75	0.86
10	B2	1072	1028	1.23	0.22	0.75	0.86
11	B2	484	464	15.91	2.31	0.75	0.86
12	B2	108i	103i	18.79	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8104.6 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 7777.2 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 HSEh1PBE/6-311G*

A	B	C
9.79882	0.13998	0.13801

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.867
C2	0.000	0.000	-0.554
C3	0.000	0.000	0.719
O4	0.000	0.000	1.889
H5	0.000	0.924	-2.448
H6	0.000	-0.924	-2.448

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3133	2.5863	3.7561	1.0911	1.0911
C2	1.3133		1.2729	2.4427	2.1072	2.1072
C3	2.5863	1.2729		1.1698	3.2988	3.2988
O4	3.7561	2.4427	1.1698		4.4339	4.4339
H5	1.0911	2.1072	3.2988	4.4339		1.8477
H6	1.0911	2.1072	3.2988	4.4339	1.8477

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	122.145
C2	C1	H6	122.145		C2	C3	O4	180.000
H5	C1	H6	115.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.422
2	C	-0.030
3	C	0.185
4	O	-0.231
5	H	0.249
6	H	0.249

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	-2.695	2.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.640 0.000 0.000 y 0.000 -22.330 0.000 z 0.000 0.000 -21.372

Traceless   x y z x -0.788 0.000 0.000 y 0.000 -0.324 0.000 z 0.000 0.000 1.112

Polar 3z2-r2 2.225 x2-y2 -0.310 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	2.203	0.000	0.000
y	0.000	2.893	0.000
z	0.000	0.000	10.302

<r²> (average value of r²) Ų

<r2>	81.906
(<r2>)1/2	9.050

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-190.497283
Energy at 298.15K
HF Energy	-190.497283
Nuclear repulsion energy	88.827009

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/6-311G*

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'	3173	3045	13.38	126.29	0.70	0.82
2	A'	3096	2971	35.86	170.01	0.14	0.25
3	A'	2301	2208	974.88	35.63	0.40	0.57
4	A'	1805	1732	13.32	1.29	0.54	0.70
5	A'	1493	1433	1.04	16.23	0.58	0.73
6	A'	1077	1033	11.07	4.06	0.12	0.21
7	A'	956	918	4.51	35.32	0.22	0.35
8	A'	510	489	15.74	4.70	0.58	0.73
9	A'	128	123	21.72	5.73	0.72	0.84
10	A"	1021	980	26.60	0.73	0.75	0.86
11	A"	700	672	21.22	1.95	0.75	0.86
12	A"	259	249	0.58	4.82	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8259.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 7926.1 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 HSEh1PBE/6-311G*

A	B	C
6.30375	0.14426	0.14103

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.849	-1.626	0.000
C2	0.000	-0.616	0.000
C3	-0.295	0.637	0.000
O4	-0.720	1.722	0.000
H5	1.931	-1.488	0.000
H6	0.506	-2.660	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3189	2.5354	3.6974	1.0915	1.0896
C2	1.3189		1.2876	2.4469	2.1188	2.1058
C3	2.5354	1.2876		1.1656	3.0771	3.3933
O4	3.6974	2.4469	1.1656		4.1634	4.5509
H5	1.0915	2.1188	3.0771	4.1634		1.8455
H6	1.0896	2.1058	3.3933	4.5509	1.8455

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	153.172		C2	C1	H5	122.770
C2	C1	H6	121.635		C2	C3	O4	171.795
H5	C1	H6	115.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.433
2	C	-0.120
3	C	0.282
4	O	-0.224
5	H	0.245
6	H	0.250

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

	x	y	z	Total
	1.639	-1.906	0.000	2.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.842 -0.927 0.000 y -0.927 -22.180 0.000 z 0.000 0.000 -22.715

Traceless   x y z x 0.605 -0.927 0.000 y -0.927 0.098 0.000 z 0.000 0.000 -0.703

Polar 3z2-r2 -1.407 x2-y2 0.338 xy -0.927 xz 0.000 yz 0.000

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

	x	y	z
x	4.424	-2.546	0.000
y	-2.546	8.854	0.000
z	0.000	0.000	2.248

<r²> (average value of r²) Ų

<r2>	80.465
(<r2>)1/2	8.970