All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at HF/daug-cc-pVDZ

	hartrees
Energy at 0K	-189.563735
Energy at 298.15K
HF Energy	-189.563735
Nuclear repulsion energy	89.196677

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 HF/daug-cc-pVDZ

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	3259	2972	29.93	167.86	0.10	0.19
2	A1	2458	2242	1777.37	96.74	0.49	0.66
3	A1	1930	1760	63.73	16.16	0.04	0.08
4	A1	1583	1443	2.88	9.15	0.59	0.74
5	A1	990	903	5.40	69.64	0.15	0.26
6	B1	1157	1055	24.11	6.42	0.75	0.86
7	B1	713	650	35.78	0.99	0.75	0.86
8	B1	220	201	1.26	3.44	0.75	0.86
9	B2	3343	3049	4.62	114.01	0.75	0.86
10	B2	1139	1039	4.92	0.01	0.75	0.86
11	B2	534	487	17.43	5.19	0.75	0.86
12	B2	106i	96i	19.33	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8609.7 cm^-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 7852.0 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 HF/daug-cc-pVDZ

A	B	C
9.85541	0.14135	0.13936

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

Geometric Data calculated at HF/daug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.862
C2	0.000	0.000	-0.551
C3	0.000	0.000	0.723
O4	0.000	0.000	1.875
H5	0.000	0.921	-2.433
H6	0.000	-0.921	-2.433

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3104	2.5846	3.7370	1.0839	1.0839
C2	1.3104		1.2741	2.4265	2.0950	2.0950
C3	2.5846	1.2741		1.1524	3.2874	3.2874
O4	3.7370	2.4265	1.1524		4.4055	4.4055
H5	1.0839	2.0950	3.2874	4.4055		1.8424
H6	1.0839	2.0950	3.2874	4.4055	1.8424

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	121.799
C2	C1	H6	121.799		C2	C3	O4	180.000
H5	C1	H6	116.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.714
2	C	-0.346
3	C	1.098
4	O	-0.699
5	H	-0.384
6	H	-0.384

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	-3.130	3.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.227 0.000 0.000 y 0.000 -22.840 0.000 z 0.000 0.000 -22.208

Traceless   x y z x -0.702 0.000 0.000 y 0.000 -0.123 0.000 z 0.000 0.000 0.825

Polar 3z2-r2 1.650 x2-y2 -0.387 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	3.810	0.000	0.000
y	0.000	4.149	0.000
z	0.000	0.000	11.147

<r²> (average value of r²) Ų

<r2>	81.636
(<r2>)1/2	9.035

Energy calculated at HF/daug-cc-pVDZ

	hartrees
Energy at 0K	-189.564363
Energy at 298.15K
HF Energy	-189.564363
Nuclear repulsion energy	89.488605

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 HF/daug-cc-pVDZ

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'	3346	3052	6.11	100.75	0.72	0.84
2	A'	3260	2973	33.09	133.86	0.11	0.19
3	A'	2352	2145	1885.49	87.95	0.51	0.67
4	A'	1899	1732	9.21	35.69	0.17	0.28
5	A'	1589	1449	2.32	12.83	0.61	0.76
6	A'	1144	1043	47.02	2.92	0.09	0.16
7	A'	1006	917	5.34	56.59	0.09	0.16
8	A'	579	528	32.12	7.09	0.75	0.86
9	A'	121	110	45.79	6.63	0.74	0.85
10	A"	1162	1060	23.76	6.23	0.75	0.86
11	A"	769	702	27.09	1.21	0.75	0.86
12	A"	294	268	2.23	4.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8759.9 cm^-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 7989.0 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 HF/daug-cc-pVDZ

A	B	C
5.11292	0.14862	0.14443

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

Geometric Data calculated at HF/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.016	-1.493	0.000
C2	0.000	-0.653	0.000
C3	-0.360	0.597	0.000
O4	-0.855	1.628	0.000
H5	2.048	-1.162	0.000
H6	0.858	-2.565	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3185	2.5028	3.6388	1.0844	1.0828
C2	1.3185		1.3008	2.4356	2.1109	2.0957
C3	2.5028	1.3008		1.1432	2.9830	3.3885
O4	3.6388	2.4356	1.1432		4.0267	4.5290
H5	1.0844	2.1109	2.9830	4.0267		1.8392
H6	1.0828	2.0957	3.3885	4.5290	1.8392

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	145.694		C2	C1	H5	122.623
C2	C1	H6	121.246		C2	C3	O4	170.467
H5	C1	H6	116.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	1.189
2	C	-0.645
3	C	0.965
4	O	-0.602
5	H	-0.446
6	H	-0.461

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

	x	y	z	Total
	2.116	-1.629	0.000	2.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.177 -1.035 0.000 y -1.035 -23.346 0.000 z 0.000 0.000 -23.429

Traceless   x y z x 1.210 -1.035 0.000 y -1.035 -0.543 0.000 z 0.000 0.000 -0.667

Polar 3z2-r2 -1.334 x2-y2 1.168 xy -1.035 xz 0.000 yz 0.000

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

	x	y	z
x	6.098	-2.646	0.000
y	-2.646	9.098	0.000
z	0.000	0.000	3.879

<r²> (average value of r²) Ų

<r2>	79.308
(<r2>)1/2	8.906