All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-190.478877
Energy at 298.15K
HF Energy	-190.478877
Nuclear repulsion energy	88.655496

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/6-311G*

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	3094	2966	35.41	199.48	0.13	0.23
2	A1	2365	2267	965.34	32.37	0.38	0.55
3	A1	1826	1751	28.92	0.46	0.73	0.84
4	A1	1486	1425	2.51	15.78	0.55	0.71
5	A1	941	902	6.55	40.57	0.26	0.42
6	B1	1014	972	25.70	0.57	0.75	0.86
7	B1	663	635	27.20	1.33	0.75	0.86
8	B1	220	211	0.79	3.93	0.75	0.86
9	B2	3165	3034	13.03	133.53	0.75	0.86
10	B2	1071	1027	1.25	0.22	0.75	0.86
11	B2	483	463	15.92	2.31	0.75	0.86
12	B2	111i	106i	19.04	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8108.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 7772.2 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 PBE1PBE/6-311G*

A	B	C
9.79059	0.13994	0.13797

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.868
C2	0.000	0.000	-0.554
C3	0.000	0.000	0.719
O4	0.000	0.000	1.889
H5	0.000	0.924	-2.448
H6	0.000	-0.924	-2.448

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3135	2.5868	3.7565	1.0913	1.0913
C2	1.3135		1.2734	2.4431	2.1072	2.1072
C3	2.5868	1.2734		1.1697	3.2991	3.2991
O4	3.7565	2.4431	1.1697		4.4342	4.4342
H5	1.0913	2.1072	3.2991	4.4342		1.8485
H6	1.0913	2.1072	3.2991	4.4342	1.8485

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	122.120
C2	C1	H6	122.120		C2	C3	O4	180.000
H5	C1	H6	115.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.421
2	C	-0.034
3	C	0.188
4	O	-0.233
5	H	0.250
6	H	0.250

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	-2.690	2.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.638 0.000 0.000 y 0.000 -22.324 0.000 z 0.000 0.000 -21.345

Traceless   x y z x -0.803 0.000 0.000 y 0.000 -0.333 0.000 z 0.000 0.000 1.136

Polar 3z2-r2 2.272 x2-y2 -0.314 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	2.203	0.000	0.000
y	0.000	2.894	0.000
z	0.000	0.000	10.294

<r²> (average value of r²) Ų

<r2>	81.916
(<r2>)1/2	9.051

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-190.479347
Energy at 298.15K
HF Energy	-190.479347
Nuclear repulsion energy	88.828018

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/6-311G*

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'	3176	3045	12.91	124.19	0.70	0.82
2	A'	3099	2970	35.00	166.54	0.14	0.25
3	A'	2301	2205	978.23	36.09	0.40	0.57
4	A'	1806	1731	12.64	1.43	0.51	0.68
5	A'	1494	1432	0.95	16.18	0.58	0.74
6	A'	1077	1032	11.78	4.27	0.12	0.21
7	A'	958	918	4.33	35.06	0.21	0.35
8	A'	511	490	15.71	4.77	0.58	0.73
9	A'	131	126	22.04	5.90	0.73	0.84
10	A"	1022	980	26.62	0.72	0.75	0.86
11	A"	702	673	20.97	2.00	0.75	0.86
12	A"	261	250	0.70	4.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8268.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 7925.5 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/6-311G*

A	B	C
6.15615	0.14451	0.14120

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.870	-1.612	0.000
C2	0.000	-0.620	0.000
C3	-0.302	0.633	0.000
O4	-0.738	1.713	0.000
H5	1.950	-1.452	0.000
H6	0.549	-2.654	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3192	2.5323	3.6939	1.0917	1.0898
C2	1.3192		1.2889	2.4476	2.1196	2.1061
C3	2.5323	1.2889		1.1653	3.0684	3.3948
O4	3.6939	2.4476	1.1653		4.1525	4.5527
H5	1.0917	2.1196	3.0684	4.1525		1.8456
H6	1.0898	2.1061	3.3948	4.5527	1.8456

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	152.294		C2	C1	H5	122.805
C2	C1	H6	121.629		C2	C3	O4	171.546
H5	C1	H6	115.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.433
2	C	-0.127
3	C	0.290
4	O	-0.226
5	H	0.245
6	H	0.250

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

	x	y	z	Total
	1.674	-1.854	0.000	2.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.808 -0.952 0.000 y -0.952 -22.207 0.000 z 0.000 0.000 -22.717

Traceless   x y z x 0.654 -0.952 0.000 y -0.952 0.056 0.000 z 0.000 0.000 -0.710

Polar 3z2-r2 -1.420 x2-y2 0.398 xy -0.952 xz 0.000 yz 0.000

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

	x	y	z
x	4.499	-2.579	0.000
y	-2.579	8.779	0.000
z	0.000	0.000	2.250

<r²> (average value of r²) Ų

<r2>	80.381
(<r2>)1/2	8.966