All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-190.442231
Energy at 298.15K
HF Energy	-190.442231
Nuclear repulsion energy	88.228795

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/6-31+G**

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	3112	2973	26.50	209.66	0.13	0.23
2	A1	2355	2250	987.48	50.10	0.47	0.64
3	A1	1822	1740	37.80	2.35	0.51	0.68
4	A1	1481	1415	2.72	14.27	0.64	0.78
5	A1	943	901	6.51	49.08	0.21	0.34
6	B1	1026	980	28.81	1.62	0.75	0.86
7	B1	681	650	26.38	0.90	0.75	0.86
8	B1	237	226	0.42	2.51	0.75	0.86
9	B2	3188	3046	6.44	143.25	0.75	0.86
10	B2	1064	1016	1.60	0.16	0.75	0.86
11	B2	466	445	14.45	2.32	0.75	0.86
12	B2	52	49	19.48	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8212.9 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7845.7 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/6-31+G**

A	B	C
9.75489	0.13860	0.13665

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.876
C2	0.000	0.000	-0.558
C3	0.000	0.000	0.721
O4	0.000	0.000	1.899
H5	0.000	0.926	-2.455
H6	0.000	-0.926	-2.455

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3181	2.5970	3.7757	1.0918	1.0918
C2	1.3181		1.2789	2.4576	2.1106	2.1106
C3	2.5970	1.2789		1.1787	3.3078	3.3078
O4	3.7757	2.4576	1.1787		4.4516	4.4516
H5	1.0918	2.1106	3.3078	4.4516		1.8519
H6	1.0918	2.1106	3.3078	4.4516	1.8519

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	121.998
C2	C1	H6	121.998		C2	C3	O4	180.000
H5	C1	H6	116.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.254
2	C	0.847
3	C	-0.439
4	O	-0.524
5	H	0.185
6	H	0.185

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	-2.932	2.932
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.895 0.000 0.000 y 0.000 -22.589 0.000 z 0.000 0.000 -21.999

Traceless   x y z x -0.601 0.000 0.000 y 0.000 -0.142 0.000 z 0.000 0.000 0.743

Polar 3z2-r2 1.486 x2-y2 -0.306 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	2.668	0.000	0.000
y	0.000	3.291	0.000
z	0.000	0.000	11.119

<r²> (average value of r²) Ų

<r2>	82.788
(<r2>)1/2	9.099

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-190.442412
Energy at 298.15K
HF Energy	-190.442412
Nuclear repulsion energy	88.379823

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/6-31+G**

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'	3204	3061	5.16	124.25	0.71	0.83
2	A'	3120	2980	24.89	172.31	0.15	0.26
3	A'	2279	2178	1002.35	53.96	0.52	0.68
4	A'	1801	1720	17.22	4.96	0.21	0.34
5	A'	1485	1419	0.92	15.07	0.66	0.80
6	A'	1065	1017	14.03	5.74	0.07	0.14
7	A'	961	918	4.13	44.66	0.14	0.24
8	A'	472	451	11.72	6.36	0.48	0.65
9	A'	122	117	25.26	8.72	0.64	0.78
10	A"	1028	982	29.60	2.06	0.75	0.86
11	A"	694	663	18.81	1.92	0.75	0.86
12	A"	262	250	0.99	3.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8247.0 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7878.3 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 PBE1PBE/6-31+G**

A	B	C
6.00707	0.14330	0.13996

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	-1.609	0.000
C2	0.000	-0.628	0.000
C3	-0.301	0.633	0.000
O4	-0.761	1.713	0.000
H5	1.968	-1.428	0.000
H6	0.581	-2.654	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3254	2.5396	3.7108	1.0920	1.0897
C2	1.3254		1.2968	2.4622	2.1245	2.1076
C3	2.5396	1.2968		1.1742	3.0657	3.4035
O4	3.7108	2.4622	1.1742		4.1617	4.5690
H5	1.0920	2.1245	3.0657	4.1617		1.8508
H6	1.0897	2.1076	3.4035	4.5690	1.8508

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	151.168		C2	C1	H5	122.714
C2	C1	H6	121.232		C2	C3	O4	170.327
H5	C1	H6	116.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.258
2	C	0.302
3	C	0.003
4	O	-0.412
5	H	0.183
6	H	0.183

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

	x	y	z	Total
	1.861	-2.007	0.000	2.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.118 -0.900 0.000 y -0.900 -22.779 0.000 z 0.000 0.000 -22.977

Traceless   x y z x 0.759 -0.900 0.000 y -0.900 -0.231 0.000 z 0.000 0.000 -0.529

Polar 3z2-r2 -1.057 x2-y2 0.660 xy -0.900 xz 0.000 yz 0.000

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

	x	y	z
x	5.116	-2.710	0.000
y	-2.710	9.513	0.000
z	0.000	0.000	2.929

<r²> (average value of r²) Ų

<r2>	81.167
(<r2>)1/2	9.009