All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-189.550869
Energy at 298.15K
HF Energy	-189.550869
Nuclear repulsion energy	88.109981

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 mPW1PW91/3-21G*

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	3104	2948	20.49	168.02	0.11	0.19
2	A1	2364	2245	648.92	23.20	0.34	0.50
3	A1	1800	1710	28.45	0.68	0.68	0.81
4	A1	1529	1452	3.28	19.12	0.55	0.71
5	A1	942	894	6.21	35.89	0.30	0.46
6	B1	1042	989	29.61	0.64	0.75	0.86
7	B1	778	739	28.55	4.01	0.75	0.86
8	B1	242	230	0.94	5.23	0.75	0.86
9	B2	3174	3014	10.28	115.96	0.75	0.86
10	B2	1109	1053	0.60	0.04	0.75	0.86
11	B2	543	516	22.66	1.55	0.75	0.86
12	B2	90	86	16.18	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8358.3 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 7937.1 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 mPW1PW91/3-21G*

A	B	C
9.79647	0.13858	0.13664

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.873
C2	0.000	0.000	-0.560
C3	0.000	0.000	0.709
O4	0.000	0.000	1.906
H5	0.000	0.924	-2.453
H6	0.000	-0.924	-2.453

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3127	2.5820	3.7782	1.0909	1.0909
C2	1.3127		1.2693	2.4655	2.1061	2.1061
C3	2.5820	1.2693		1.1962	3.2942	3.2942
O4	3.7782	2.4655	1.1962		4.4550	4.4550
H5	1.0909	2.1061	3.2942	4.4550		1.8479
H6	1.0909	2.1061	3.2942	4.4550	1.8479

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	122.116
C2	C1	H6	122.116		C2	C3	O4	180.000
H5	C1	H6	115.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.388
2	C	0.153
3	C	0.193
4	O	-0.461
5	H	0.251
6	H	0.251

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	-2.797	2.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.590 0.000 0.000 y 0.000 -22.256 0.000 z 0.000 0.000 -21.451

Traceless   x y z x -0.737 0.000 0.000 y 0.000 -0.235 0.000 z 0.000 0.000 0.972

Polar 3z2-r2 1.945 x2-y2 -0.334 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	1.371	0.000	0.000
y	0.000	2.225	0.000
z	0.000	0.000	9.588

<r²> (average value of r²) Ų

<r2>	82.530
(<r2>)1/2	9.085

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-189.550869
Energy at 298.15K
HF Energy	-189.550869
Nuclear repulsion energy	88.105018

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 mPW1PW91/3-21G*

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'	3175	3015	10.23	115.87	0.75	0.86
2	A'	3105	2948	20.43	167.93	0.11	0.19
3	A'	2363	2244	648.77	23.22	0.34	0.50
4	A'	1800	1709	28.42	0.68	0.68	0.81
5	A'	1528	1451	3.28	19.11	0.55	0.71
6	A'	1109	1053	0.60	0.05	0.75	0.86
7	A'	941	894	6.20	35.88	0.30	0.46
8	A'	543	516	22.66	1.55	0.75	0.86
9	A'	91	86	16.18	0.02	0.75	0.86
10	A"	1041	989	29.61	0.65	0.75	0.86
11	A"	778	739	28.57	4.01	0.75	0.86
12	A"	243	230	0.94	5.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8358.6 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 7937.3 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 mPW1PW91/3-21G*

A	B	C
9.79526	0.13856	0.13663

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	-1.873	0.000
C2	0.000	-0.560	0.000
C3	0.000	0.709	0.000
O4	0.001	1.906	0.000
H5	0.923	-2.453	0.000
H6	-0.925	-2.452	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3128	2.5822	3.7785	1.0908	1.0908
C2	1.3128		1.2694	2.4657	2.1060	2.1061
C3	2.5822	1.2694		1.1962	3.2943	3.2941
O4	3.7785	2.4657	1.1962		4.4552	4.4549
H5	1.0908	2.1060	3.2943	4.4552		1.8480
H6	1.0908	2.1061	3.2941	4.4549	1.8480

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	179.975		C2	C1	H5	122.101
C2	C1	H6	122.106		C2	C3	O4	179.990
H5	C1	H6	115.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.388
2	C	0.153
3	C	0.194
4	O	-0.461
5	H	0.251
6	H	0.251

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

	x	y	z	Total
	-0.002	-2.798	0.000	2.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.256 0.001 0.000 y 0.001 -21.451 0.000 z 0.000 0.000 -22.591

Traceless   x y z x -0.235 0.001 0.000 y 0.001 0.972 0.000 z 0.000 0.000 -0.737

Polar 3z2-r2 -1.475 x2-y2 -0.804 xy 0.001 xz 0.000 yz 0.000

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

	x	y	z
x	2.225	0.003	0.000
y	0.003	9.589	0.000
z	0.000	0.000	1.371

<r²> (average value of r²) Ų

<r2>	82.538
(<r2>)1/2	9.085