All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-190.651875
Energy at 298.15K
HF Energy	-190.651875
Nuclear repulsion energy	88.719398

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 mPW1PW91/6-311G**

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	3095	2961	30.57	205.09	0.13	0.23
2	A1	2363	2261	968.14	33.38	0.37	0.55
3	A1	1824	1745	31.04	0.34	0.75	0.86
4	A1	1479	1415	2.20	15.09	0.57	0.72
5	A1	940	900	6.54	40.96	0.26	0.42
6	B1	1026	982	23.62	0.68	0.75	0.86
7	B1	666	637	28.58	1.33	0.75	0.86
8	B1	222	212	0.81	3.79	0.75	0.86
9	B2	3166	3029	10.02	134.21	0.75	0.86
10	B2	1065	1019	1.57	0.17	0.75	0.86
11	B2	483	462	16.50	2.35	0.75	0.86
12	B2	106i	102i	19.33	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8111.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7760.5 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 mPW1PW91/6-311G**

A	B	C
9.80163	0.14014	0.13817

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

Geometric Data calculated at mPW1PW91/6-311G**

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	0.718
O4	0.000	0.000	1.888
H5	0.000	0.924	-2.444
H6	0.000	-0.924	-2.444

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3126	2.5850	3.7542	1.0896	1.0896
C2	1.3126		1.2724	2.4416	2.1041	2.1041
C3	2.5850	1.2724		1.1692	3.2950	3.2950
O4	3.7542	2.4416	1.1692		4.4295	4.4295
H5	1.0896	2.1041	3.2950	4.4295		1.8474
H6	1.0896	2.1041	3.2950	4.4295	1.8474

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	122.030
C2	C1	H6	122.030		C2	C3	O4	180.000
H5	C1	H6	115.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.138
2	C	-0.132
3	C	0.199
4	O	-0.239
5	H	0.155
6	H	0.155

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	-2.705	2.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.515 0.000 0.000 y 0.000 -22.298 0.000 z 0.000 0.000 -21.367

Traceless   x y z x -0.682 0.000 0.000 y 0.000 -0.357 0.000 z 0.000 0.000 1.039

Polar 3z2-r2 2.078 x2-y2 -0.217 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	2.253	0.000	0.000
y	0.000	2.906	0.000
z	0.000	0.000	10.317

<r²> (average value of r²) Ų

<r2>	81.784
(<r2>)1/2	9.043

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-190.652278
Energy at 298.15K
HF Energy	-190.652278
Nuclear repulsion energy	88.874356

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 mPW1PW91/6-311G**

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'	3177	3040	9.56	124.96	0.70	0.83
2	A'	3100	2966	29.71	172.57	0.13	0.24
3	A'	2302	2203	982.23	37.02	0.40	0.57
4	A'	1805	1727	14.21	1.48	0.48	0.65
5	A'	1484	1419	1.02	15.51	0.58	0.74
6	A'	1069	1023	11.40	4.17	0.11	0.20
7	A'	956	915	4.39	35.69	0.22	0.36
8	A'	508	486	16.10	4.73	0.58	0.73
9	A'	127	121	22.10	5.71	0.72	0.84
10	A"	1030	986	23.90	0.86	0.75	0.86
11	A"	703	672	22.48	2.04	0.75	0.86
12	A"	260	249	0.53	4.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8260.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7903.2 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 mPW1PW91/6-311G**

A	B	C
6.35577	0.14433	0.14112

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.841	-1.630	0.000
C2	0.000	-0.615	0.000
C3	-0.291	0.639	0.000
O4	-0.714	1.724	0.000
H5	1.923	-1.496	0.000
H6	0.490	-2.660	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3181	2.5354	3.6970	1.0899	1.0880
C2	1.3181		1.2870	2.4458	2.1151	2.1024
C3	2.5354	1.2870		1.1650	3.0755	3.3894
O4	3.6970	2.4458	1.1650		4.1621	4.5461
H5	1.0899	2.1151	3.0755	4.1621		1.8458
H6	1.0880	2.1024	3.3894	4.5461	1.8458

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	153.424		C2	C1	H5	122.609
C2	C1	H6	121.506		C2	C3	O4	171.801
H5	C1	H6	115.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.170
2	C	-0.204
3	C	0.304
4	O	-0.232
5	H	0.150
6	H	0.152

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

	x	y	z	Total
	1.639	-1.924	0.000	2.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.830 -0.912 0.000 y -0.912 -22.156 0.000 z 0.000 0.000 -22.587

Traceless   x y z x 0.541 -0.912 0.000 y -0.912 0.053 0.000 z 0.000 0.000 -0.594

Polar 3z2-r2 -1.188 x2-y2 0.325 xy -0.912 xz 0.000 yz 0.000

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

	x	y	z
x	4.416	-2.530	0.000
y	-2.530	8.897	0.000
z	0.000	0.000	2.295

<r²> (average value of r²) Ų

<r2>	80.379
(<r2>)1/2	8.965