All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-190.457610
Energy at 298.15K
HF Energy	-190.457610
Nuclear repulsion energy	88.164385

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/aug-cc-pVDZ

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	3099	2980	29.39	232.04	0.10	0.19
2	A1	2351	2261	1005.58	48.42	0.51	0.68
3	A1	1815	1745	41.48	2.44	0.44	0.61
4	A1	1461	1405	1.94	11.55	0.55	0.71
5	A1	938	902	6.43	52.00	0.16	0.28
6	B1	1026	987	24.81	1.53	0.75	0.86
7	B1	631	606	18.43	0.18	0.75	0.86
8	B1	205	198	0.63	2.03	0.75	0.86
9	B2	3180	3058	5.43	142.04	0.75	0.86
10	B2	1046	1006	2.08	0.00	0.75	0.86
11	B2	445	428	6.70	2.87	0.75	0.86
12	B2	170i	163i	15.75	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8013.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7705.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
9.67329	0.13837	0.13642

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.878
C2	0.000	0.000	-0.558
C3	0.000	0.000	0.724
O4	0.000	0.000	1.900
H5	0.000	0.930	-2.459
H6	0.000	-0.930	-2.459

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3204	2.6021	3.7780	1.0963	1.0963
C2	1.3204		1.2817	2.4576	2.1164	2.1164
C3	2.6021	1.2817		1.1759	3.3159	3.3159
O4	3.7780	2.4576	1.1759		4.4568	4.4568
H5	1.0963	2.1164	3.3159	4.4568		1.8597
H6	1.0963	2.1164	3.3159	4.4568	1.8597

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	121.989
C2	C1	H6	121.989		C2	C3	O4	180.000
H5	C1	H6	116.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.360
2	C	0.308
3	C	0.320
4	O	-0.430
5	H	-0.279
6	H	-0.279

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	-2.828	2.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.848 0.000 0.000 y 0.000 -22.615 0.000 z 0.000 0.000 -21.933

Traceless   x y z x -0.574 0.000 0.000 y 0.000 -0.224 0.000 z 0.000 0.000 0.798

Polar 3z2-r2 1.597 x2-y2 -0.233 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	3.690	0.000	0.000
y	0.000	4.188	0.000
z	0.000	0.000	11.312

<r²> (average value of r²) Ų

<r2>	82.904
(<r2>)1/2	9.105

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-190.459005
Energy at 298.15K
HF Energy	-190.459005
Nuclear repulsion energy	88.444463

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/aug-cc-pVDZ

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'	3198	3075	4.94	117.38	0.72	0.83
2	A'	3110	2991	27.39	181.81	0.11	0.19
3	A'	2249	2162	1018.25	54.86	0.53	0.70
4	A'	1781	1713	10.07	6.33	0.18	0.30
5	A'	1464	1408	1.15	11.82	0.60	0.75
6	A'	1060	1020	21.43	4.92	0.02	0.04
7	A'	962	925	3.27	41.75	0.11	0.20
8	A'	507	488	12.39	4.50	0.75	0.86
9	A'	167	160	23.39	5.88	0.72	0.84
10	A"	1033	993	24.68	1.75	0.75	0.86
11	A"	702	675	12.07	0.33	0.75	0.86
12	A"	270	260	1.58	2.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8251.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7934.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
5.08959	0.14548	0.14144

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.018	-1.512	0.000
C2	0.000	-0.657	0.000
C3	-0.347	0.602	0.000
O4	-0.868	1.649	0.000
H5	2.065	-1.187	0.000
H6	0.850	-2.594	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3293	2.5164	3.6807	1.0962	1.0944
C2	1.3293		1.3061	2.4639	2.1318	2.1148
C3	2.5164	1.3061		1.1693	3.0029	3.4123
O4	3.6807	2.4639	1.1693		4.0796	4.5770
H5	1.0962	2.1318	3.0029	4.0796		1.8584
H6	1.0944	2.1148	3.4123	4.5770	1.8584

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	145.428		C2	C1	H5	122.728
C2	C1	H6	121.206		C2	C3	O4	168.944
H5	C1	H6	116.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.319
2	C	0.467
3	C	0.262
4	O	-0.382
5	H	-0.354
6	H	-0.312

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

	x	y	z	Total
	1.906	-1.622	0.000	2.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.002 -0.924 0.000 y -0.924 -22.922 0.000 z 0.000 0.000 -23.016

Traceless   x y z x 0.967 -0.924 0.000 y -0.924 -0.413 0.000 z 0.000 0.000 -0.554

Polar 3z2-r2 -1.108 x2-y2 0.920 xy -0.924 xz 0.000 yz 0.000

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

	x	y	z
x	6.101	-2.674	0.000
y	-2.674	9.262	0.000
z	0.000	0.000	3.792

<r²> (average value of r²) Ų

<r2>	80.463
(<r2>)1/2	8.970