All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-190.585974
Energy at 298.15K
HF Energy	-190.357359
Nuclear repulsion energy	88.439532

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 B2PLYP/Def2TZVPP

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	3098	3098	29.97	220.51	0.12	0.21
2	A1	2296	2296	875.94	41.58	0.44	0.61
3	A1	1774	1774	29.16	2.99	0.69	0.82
4	A1	1497	1497	3.42	13.55	0.52	0.69
5	A1	920	920	5.23	48.40	0.21	0.35
6	B1	1025	1025	23.21	1.09	0.75	0.86
7	B1	642	642	21.08	0.49	0.75	0.86
8	B1	220	220	0.56	2.34	0.75	0.86
9	B2	3169	3169	6.88	127.79	0.75	0.86
10	B2	1077	1077	2.33	0.21	0.75	0.86
11	B2	455	455	9.32	2.44	0.75	0.86
12	B2	142i	142i	17.42	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8015.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8015.9 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 B2PLYP/Def2TZVPP

A	B	C
9.86141	0.13920	0.13727

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

Geometric Data calculated at B2PLYP/Def2TZVPP

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	-0.556
C3	0.000	0.000	0.719
O4	0.000	0.000	1.895
H5	0.000	0.921	-2.449
H6	0.000	-0.921	-2.449

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3168	2.5918	3.7680	1.0862	1.0862
C2	1.3168		1.2749	2.4512	2.1049	2.1049
C3	2.5918	1.2749		1.1763	3.2988	3.2988
O4	3.7680	2.4512	1.1763		4.4405	4.4405
H5	1.0862	2.1049	3.2988	4.4405		1.8418
H6	1.0862	2.1049	3.2988	4.4405	1.8418

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	122.022
C2	C1	H6	122.022		C2	C3	O4	180.000
H5	C1	H6	115.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.103
2	C	-0.234
3	C	0.269
4	O	-0.186
5	H	0.127
6	H	0.127

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	-2.707	2.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.908 0.000 0.000 y 0.000 -22.751 0.000 z 0.000 0.000 -22.015

Traceless   x y z x -0.525 0.000 0.000 y 0.000 -0.290 0.000 z 0.000 0.000 0.814

Polar 3z2-r2 1.629 x2-y2 -0.157 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	3.105	0.000	0.000
y	0.000	3.633	0.000
z	0.000	0.000	11.073

<r²> (average value of r²) Ų

<r2>	82.503
(<r2>)1/2	9.083

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-190.587328
Energy at 298.15K
HF Energy	-190.357283
Nuclear repulsion energy	88.708030

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 B2PLYP/Def2TZVPP

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'	3189	3189	6.22	112.51	0.69	0.82
2	A'	3109	3109	28.04	168.24	0.12	0.22
3	A'	2193	2193	877.13	50.05	0.46	0.63
4	A'	1740	1740	7.54	2.59	0.50	0.66
5	A'	1499	1499	1.28	14.59	0.52	0.69
6	A'	1085	1085	20.83	4.65	0.08	0.15
7	A'	945	945	2.50	41.35	0.14	0.25
8	A'	511	511	12.13	5.11	0.67	0.80
9	A'	171	171	22.68	6.00	0.75	0.86
10	A"	1034	1034	23.07	1.42	0.75	0.86
11	A"	705	705	12.41	0.82	0.75	0.86
12	A"	277	277	2.04	3.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8228.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8228.1 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 B2PLYP/Def2TZVPP

A	B	C
5.02710	0.14660	0.14244

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.031	-1.495	0.000
C2	0.000	-0.660	0.000
C3	-0.353	0.592	0.000
O4	-0.877	1.637	0.000
H5	2.063	-1.156	0.000
H6	0.883	-2.568	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3264	2.5040	3.6675	1.0860	1.0839
C2	1.3264		1.3012	2.4593	2.1216	2.1028
C3	2.5040	1.3012		1.1693	2.9818	3.3938
O4	3.6675	2.4593	1.1693		4.0554	4.5594
H5	1.0860	2.1216	2.9818	4.0554		1.8403
H6	1.0839	2.1028	3.3938	4.5594	1.8403

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	144.713		C2	C1	H5	122.841
C2	C1	H6	121.149		C2	C3	O4	169.084
H5	C1	H6	116.010

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.142
2	C	-0.215
3	C	0.281
4	O	-0.169
5	H	0.118
6	H	0.127

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

	x	y	z	Total
	1.884	-1.465	0.000	2.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.091 -0.985 -0.004 y -0.985 -23.094 0.009 z -0.004 0.009 -23.049

Traceless   x y z x 0.980 -0.985 -0.004 y -0.985 -0.524 0.009 z -0.004 0.009 -0.457

Polar 3z2-r2 -0.913 x2-y2 1.003 xy -0.985 xz -0.004 yz 0.009

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

	x	y	z
x	5.795	-2.784	0.000
y	-2.784	8.962	-0.001
z	0.000	-0.001	3.231

<r²> (average value of r²) Ų

<r2>	80.026
(<r2>)1/2	8.946