All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-190.652765
Energy at 298.15K
HF Energy	-190.652765
Nuclear repulsion energy	88.854636

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 wB97X-D/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	3102	2965	27.34	200.06	0.12	0.21
2	A1	2357	2253	1059.11	46.28	0.39	0.56
3	A1	1828	1748	36.51	0.38	0.18	0.30
4	A1	1489	1423	1.46	13.07	0.57	0.73
5	A1	941	899	4.27	44.28	0.24	0.38
6	B1	1042	996	24.30	1.41	0.75	0.86
7	B1	661	632	24.97	1.00	0.75	0.86
8	B1	219	209	0.58	3.39	0.75	0.86
9	B2	3176	3037	6.35	120.76	0.75	0.86
10	B2	1075	1027	2.43	0.05	0.75	0.86
11	B2	475	454	12.91	2.82	0.75	0.86
12	B2	123i	118i	17.42	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8119.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7762.7 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 wB97X-D/cc-pVTZ

A	B	C
9.82225	0.14054	0.13856

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.864
C2	0.000	0.000	-0.554
C3	0.000	0.000	0.718
O4	0.000	0.000	1.885
H5	0.000	0.923	-2.438
H6	0.000	-0.923	-2.438

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3095	2.5817	3.7489	1.0869	1.0869
C2	1.3095		1.2723	2.4394	2.0977	2.0977
C3	2.5817	1.2723		1.1671	3.2883	3.2883
O4	3.7489	2.4394	1.1671		4.4206	4.4206
H5	1.0869	2.0977	3.2883	4.4206		1.8455
H6	1.0869	2.0977	3.2883	4.4206	1.8455

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	121.901
C2	C1	H6	121.901		C2	C3	O4	180.000
H5	C1	H6	116.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.228
2	C	-0.197
3	C	0.357
4	O	-0.199
5	H	0.134
6	H	0.134

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	-2.695	2.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.572 0.000 0.000 y 0.000 -22.328 0.000 z 0.000 0.000 -21.498

Traceless   x y z x -0.658 0.000 0.000 y 0.000 -0.293 0.000 z 0.000 0.000 0.952

Polar 3z2-r2 1.903 x2-y2 -0.243 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	2.875	0.000	0.000
y	0.000	3.448	0.000
z	0.000	0.000	10.694

<r²> (average value of r²) Ų

<r2>	81.623
(<r2>)1/2	9.035

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-190.653507
Energy at 298.15K
HF Energy	-190.653507
Nuclear repulsion energy	89.086719

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 wB97X-D/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'	3186	3045	6.37	110.92	0.71	0.83
2	A'	3106	2970	27.29	164.03	0.12	0.22
3	A'	2278	2178	1080.28	49.52	0.42	0.59
4	A'	1805	1725	10.80	4.04	0.30	0.47
5	A'	1491	1426	0.99	13.90	0.59	0.74
6	A'	1083	1035	19.65	3.91	0.09	0.17
7	A'	961	919	2.50	37.32	0.17	0.30
8	A'	515	492	15.72	5.25	0.68	0.81
9	A'	148	141	24.43	5.93	0.75	0.86
10	A"	1049	1003	23.90	1.66	0.75	0.86
11	A"	709	678	18.61	1.60	0.75	0.86
12	A"	269	257	1.31	4.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8299.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7934.2 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 wB97X-D/cc-pVTZ

A	B	C
5.69426	0.14629	0.14262

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.935	-1.561	0.000
C2	0.000	-0.635	0.000
C3	-0.324	0.616	0.000
O4	-0.794	1.677	0.000
H5	1.995	-1.320	0.000
H6	0.686	-2.617	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3162	2.5144	3.6711	1.0872	1.0855
C2	1.3162		1.2917	2.4448	2.1099	2.0978
C3	2.5144	1.2917		1.1612	3.0209	3.3870
O4	3.6711	2.4448	1.1612		4.0946	4.5426
H5	1.0872	2.1099	3.0209	4.0946		1.8432
H6	1.0855	2.0978	3.3870	4.5426	1.8432

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	149.229		C2	C1	H5	122.494
C2	C1	H6	121.433		C2	C3	O4	170.633
H5	C1	H6	116.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.188
2	C	-0.172
3	C	0.268
4	O	-0.169
5	H	0.131
6	H	0.129

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

	x	y	z	Total
	1.758	-1.680	0.000	2.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.784 -0.943 0.000 y -0.943 -22.418 0.000 z 0.000 0.000 -22.670

Traceless   x y z x 0.760 -0.943 0.000 y -0.943 -0.191 0.000 z 0.000 0.000 -0.569

Polar 3z2-r2 -1.138 x2-y2 0.634 xy -0.943 xz 0.000 yz 0.000

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

	x	y	z
x	5.235	-2.615	0.000
y	-2.615	8.960	0.000
z	0.000	0.000	2.909

<r²> (average value of r²) Ų

<r2>	79.708
(<r2>)1/2	8.928