All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-190.501216
Energy at 298.15K
HF Energy	-190.501216
Nuclear repulsion energy	88.738379

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/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	3087	2966	28.04	213.29	0.12	0.21
2	A1	2349	2258	971.22	37.80	0.40	0.57
3	A1	1819	1748	30.24	0.53	0.73	0.84
4	A1	1476	1418	1.69	13.71	0.55	0.71
5	A1	939	902	5.41	42.59	0.23	0.38
6	B1	1026	986	24.40	0.93	0.75	0.86
7	B1	657	631	22.00	0.74	0.75	0.86
8	B1	221	212	0.48	3.29	0.75	0.86
9	B2	3156	3033	6.98	130.74	0.75	0.86
10	B2	1063	1021	1.85	0.13	0.75	0.86
11	B2	470	452	11.38	2.64	0.75	0.86
12	B2	118i	113i	16.21	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8072.1 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 7757.3 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/cc-pVTZ

A	B	C
9.80354	0.14021	0.13823

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.866
C2	0.000	0.000	-0.554
C3	0.000	0.000	0.718
O4	0.000	0.000	1.887
H5	0.000	0.924	-2.443
H6	0.000	-0.924	-2.443

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3113	2.5840	3.7532	1.0894	1.0894
C2	1.3113		1.2727	2.4419	2.1026	2.1026
C3	2.5840	1.2727		1.1692	3.2938	3.2938
O4	3.7532	2.4419	1.1692		4.4282	4.4282
H5	1.0894	2.1026	3.2938	4.4282		1.8473
H6	1.0894	2.1026	3.2938	4.4282	1.8473

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	122.020
C2	C1	H6	122.020		C2	C3	O4	180.000
H5	C1	H6	115.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.244
2	C	-0.171
3	C	0.314
4	O	-0.190
5	H	0.145
6	H	0.145

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	-2.684	2.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -22.635 0.000 0.000 y 0.000 -22.394 0.000 z 0.000 0.000 -21.490

Traceless   x y z x -0.693 0.000 0.000 y 0.000 -0.332 0.000 z 0.000 0.000 1.025

Polar 3z2-r2 2.050 x2-y2 -0.241 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	2.880	0.000	0.000
y	0.000	3.467	0.000
z	0.000	0.000	10.658

<r²> (average value of r²) Ų

<r2>	81.821
(<r2>)1/2	9.046

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-190.501828
Energy at 298.15K
HF Energy	-190.501828
Nuclear repulsion energy	88.941125

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/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'	3169	3046	6.56	119.59	0.71	0.83
2	A'	3093	2973	27.51	177.79	0.12	0.22
3	A'	2278	2189	982.41	42.14	0.43	0.60
4	A'	1797	1727	10.86	2.20	0.39	0.56
5	A'	1479	1421	0.80	14.04	0.57	0.73
6	A'	1070	1028	15.33	3.77	0.10	0.18
7	A'	958	921	3.33	36.31	0.18	0.30
8	A'	507	488	13.55	4.75	0.69	0.82
9	A'	143	138	21.92	5.59	0.75	0.86
10	A"	1033	992	24.03	1.10	0.75	0.86
11	A"	701	673	16.73	1.20	0.75	0.86
12	A"	264	254	0.95	3.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8245.7 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 7924.1 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 PBE1PBE/cc-pVTZ

A	B	C
5.95604	0.14530	0.14184

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.899	-1.590	0.000
C2	0.000	-0.627	0.000
C3	-0.309	0.626	0.000
O4	-0.765	1.697	0.000
H5	1.971	-1.393	0.000
H6	0.609	-2.638	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3175	2.5236	3.6840	1.0894	1.0878
C2	1.3175		1.2900	2.4464	2.1143	2.1016
C3	2.5236	1.2900		1.1642	3.0451	3.3905
O4	3.6840	2.4464	1.1642		4.1268	4.5476
H5	1.0894	2.1143	3.0451	4.1268		1.8452
H6	1.0878	2.1016	3.3905	4.5476	1.8452

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	150.840		C2	C1	H5	122.622
C2	C1	H6	121.497		C2	C3	O4	170.833
H5	C1	H6	115.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.210
2	C	-0.154
3	C	0.239
4	O	-0.162
5	H	0.144
6	H	0.142

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

	x	y	z	Total
	1.683	-1.793	0.000	2.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.885 -0.922 0.000 y -0.922 -22.318 0.000 z 0.000 0.000 -22.725

Traceless   x y z x 0.636 -0.922 0.000 y -0.922 -0.013 0.000 z 0.000 0.000 -0.623

Polar 3z2-r2 -1.246 x2-y2 0.433 xy -0.922 xz 0.000 yz 0.000

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

	x	y	z
x	5.103	-2.551	0.000
y	-2.551	9.049	0.000
z	0.000	0.000	2.912

<r²> (average value of r²) Ų

<r2>	80.100
(<r2>)1/2	8.950