All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-188.130823
Energy at 298.15K
HF Energy	-188.130823
Nuclear repulsion energy	86.886379

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 mPW1PW91/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	3349	2943	6.39	88.23	0.13	0.23
2	A1	2447	2151	379.37	25.13	0.33	0.49
3	A1	1884	1656	5.27	1.39	0.74	0.85
4	A1	1610	1415	0.59	23.77	0.68	0.81
5	A1	965	848	0.51	25.61	0.31	0.47
6	B1	1031	906	13.51	0.00	0.75	0.86
7	B1	630	553	7.36	2.76	0.75	0.86
8	B1	230	203	0.00	1.88	0.75	0.86
9	B2	3479	3058	0.08	69.37	0.75	0.86
10	B2	1142	1004	0.86	0.00	0.75	0.86
11	B2	376	330	8.32	0.61	0.75	0.86
12	B2	72i	63i	10.22	0.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8535.7 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 7502.0 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 mPW1PW91/STO-3G

A	B	C
9.70825	0.13492	0.13307

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.891
C2	0.000	0.000	-0.572
C3	0.000	0.000	0.711
O4	0.000	0.000	1.937
H5	0.000	0.928	-2.490
H6	0.000	-0.928	-2.490

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3189	2.6020	3.8278	1.1045	1.1045
C2	1.3189		1.2831	2.5089	2.1304	2.1304
C3	2.6020	1.2831		1.2258	3.3326	3.3326
O4	3.8278	2.5089	1.2258		4.5228	4.5228
H5	1.1045	2.1304	3.3326	4.5228		1.8563
H6	1.1045	2.1304	3.3326	4.5228	1.8563

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	122.825
C2	C1	H6	122.825		C2	C3	O4	180.000
H5	C1	H6	114.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.119
2	C	-0.091
3	C	0.137
4	O	-0.121
5	H	0.097
6	H	0.097

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	-1.502	1.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.274 0.000 0.000 y 0.000 -20.293 0.000 z 0.000 0.000 -19.902

Traceless   x y z x -0.176 0.000 0.000 y 0.000 -0.205 0.000 z 0.000 0.000 0.381

Polar 3z2-r2 0.763 x2-y2 0.019 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	0.643	0.000	0.000
y	0.000	1.124	0.000
z	0.000	0.000	7.264

<r²> (average value of r²) Ų

<r2>	83.172
(<r2>)1/2	9.120

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-188.130912
Energy at 298.15K
HF Energy	-188.130912
Nuclear repulsion energy	86.911077

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 mPW1PW91/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'	3487	3064	0.29	67.62	0.73	0.84
2	A'	3353	2947	7.39	82.05	0.13	0.23
3	A'	2397	2107	359.61	26.66	0.33	0.50
4	A'	1878	1651	9.06	1.20	0.66	0.79
5	A'	1607	1413	1.10	23.86	0.68	0.81
6	A'	1136	998	3.69	0.58	0.15	0.27
7	A'	970	853	0.23	23.67	0.28	0.43
8	A'	388	341	8.22	1.09	0.63	0.77
9	A'	99	87	10.55	1.53	0.75	0.86
10	A"	1029	904	14.02	0.06	0.75	0.86
11	A"	659	579	5.79	3.26	0.75	0.86
12	A"	242	213	0.28	2.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8622.5 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 7578.3 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 mPW1PW91/STO-3G

A	B	C
7.84311	0.13662	0.13428

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.593	-1.781	0.000
C2	0.000	-0.600	0.000
C3	-0.175	0.681	0.000
O4	-0.527	1.854	0.000
H5	1.690	-1.908	0.000
H6	0.024	-2.726	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3219	2.5795	3.8035	1.1048	1.1030
C2	1.3219		1.2928	2.5093	2.1375	2.1266
C3	2.5795	1.2928		1.2241	3.1914	3.4132
O4	3.8035	2.5093	1.2241		4.3667	4.6128
H5	1.1048	2.1375	3.1914	4.3667		1.8565
H6	1.1030	2.1266	3.4132	4.6128	1.8565

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	161.154		C2	C1	H5	123.231
C2	C1	H6	122.303		C2	C3	O4	171.076
H5	C1	H6	114.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.123
2	C	-0.093
3	C	0.141
4	O	-0.120
5	H	0.096
6	H	0.098

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

	x	y	z	Total
	0.740	-1.268	0.000	1.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.159 -0.417 0.000 y -0.417 -20.127 0.000 z 0.000 0.000 -20.292

Traceless   x y z x 0.051 -0.417 0.000 y -0.417 0.099 0.000 z 0.000 0.000 -0.150

Polar 3z2-r2 -0.299 x2-y2 -0.032 xy -0.417 xz 0.000 yz 0.000

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

	x	y	z
x	1.668	-1.577	0.000
y	-1.577	6.712	0.000
z	0.000	0.000	0.661

<r²> (average value of r²) Ų

<r2>	82.525
(<r2>)1/2	9.084