All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-190.645821
Energy at 298.15K
HF Energy	-190.645821
Nuclear repulsion energy	88.825505

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 M06-2X/cc-pVTZ

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	3110	2970	20.21	189.66	0.12	0.21
2	A1	2359	2253	1098.80	47.92	0.39	0.56
3	A1	1836	1754	35.05	0.41	0.09	0.17
4	A1	1485	1418	2.14	12.88	0.58	0.73
5	A1	944	901	5.19	43.20	0.24	0.38
6	B1	1044	997	24.31	1.14	0.75	0.86
7	B1	664	634	25.91	0.93	0.75	0.86
8	B1	219	209	0.59	3.21	0.75	0.86
9	B2	3183	3040	3.90	113.11	0.75	0.86
10	B2	1070	1022	2.36	0.15	0.75	0.86
11	B2	480	459	14.39	2.57	0.75	0.86
12	B2	97i	92i	16.92	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8147.9 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7782.1 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 M06-2X/cc-pVTZ

A	B	C
9.81840	0.14041	0.13843

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.865
C2	0.000	0.000	-0.555
C3	0.000	0.000	0.719
O4	0.000	0.000	1.885
H5	0.000	0.923	-2.439
H6	0.000	-0.923	-2.439

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3100	2.5842	3.7506	1.0867	1.0867
C2	1.3100		1.2742	2.4405	2.0977	2.0977
C3	2.5842	1.2742		1.1663	3.2900	3.2900
O4	3.7506	2.4405	1.1663		4.4216	4.4216
H5	1.0867	2.0977	3.2900	4.4216		1.8459
H6	1.0867	2.0977	3.2900	4.4216	1.8459

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	121.864
C2	C1	H6	121.864		C2	C3	O4	180.000
H5	C1	H6	116.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.296
2	C	-0.216
3	C	0.464
4	O	-0.239
5	H	0.143
6	H	0.143

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	-2.760	2.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.800 0.000 0.000 y 0.000 -22.528 0.000 z 0.000 0.000 -21.648

Traceless   x y z x -0.712 0.000 0.000 y 0.000 -0.304 0.000 z 0.000 0.000 1.017

Polar 3z2-r2 2.034 x2-y2 -0.272 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	2.868	0.000	0.000
y	0.000	3.445	0.000
z	0.000	0.000	10.585

<r²> (average value of r²) Ų

<r2>	81.806
(<r2>)1/2	9.045

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-190.646114
Energy at 298.15K
HF Energy	-190.646114
Nuclear repulsion energy	88.991843

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 M06-2X/cc-pVTZ

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'	3191	3048	4.21	107.55	0.72	0.84
2	A'	3115	2975	21.53	166.02	0.12	0.21
3	A'	2303	2200	1130.46	50.18	0.42	0.59
4	A'	1821	1739	15.70	2.67	0.27	0.43
5	A'	1489	1422	1.13	13.25	0.59	0.74
6	A'	1076	1027	14.83	3.39	0.11	0.19
7	A'	960	917	3.29	38.60	0.19	0.32
8	A'	507	485	16.18	4.44	0.68	0.81
9	A'	115	110	22.86	4.52	0.74	0.85
10	A"	1050	1003	24.27	1.29	0.75	0.86
11	A"	697	666	21.29	1.45	0.75	0.86
12	A"	255	244	0.46	3.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8289.4 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7917.2 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 M06-2X/cc-pVTZ

A	B	C
6.61641	0.14425	0.14117

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	-1.650	0.000
C2	0.000	-0.610	0.000
C3	-0.277	0.647	0.000
O4	-0.682	1.736	0.000
H5	1.885	-1.547	0.000
H6	0.418	-2.665	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3143	2.5387	3.6980	1.0869	1.0856
C2	1.3143		1.2872	2.4434	2.1054	2.0972
C3	2.5387	1.2872		1.1622	3.0809	3.3842
O4	3.6980	2.4434	1.1622		4.1683	4.5367
H5	1.0869	2.1054	3.0809	4.1683		1.8447
H6	1.0856	2.0972	3.3842	4.5367	1.8447

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	154.772		C2	C1	H5	122.238
C2	C1	H6	121.527		C2	C3	O4	172.048
H5	C1	H6	116.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.261
2	C	-0.126
3	C	0.317
4	O	-0.215
5	H	0.141
6	H	0.144

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

	x	y	z	Total
	1.569	-2.043	0.000	2.576
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.124 -0.836 0.000 y -0.836 -22.326 0.000 z 0.000 0.000 -22.866

Traceless   x y z x 0.472 -0.836 0.000 y -0.836 0.169 0.000 z 0.000 0.000 -0.641

Polar 3z2-r2 -1.282 x2-y2 0.201 xy -0.836 xz 0.000 yz 0.000

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

	x	y	z
x	4.742	-2.367	0.000
y	-2.367	9.341	0.000
z	0.000	0.000	2.890

<r²> (average value of r²) Ų

<r2>	80.499
(<r2>)1/2	8.972