All results from a given calculation for C₃H₂O (Propadienal)

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-187.982436
Energy at 298.15K
HF Energy	-187.982436
Nuclear repulsion energy	86.881735

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 HSEh1PBE/STO-3G

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	3348	2957	6.14	88.31	0.13	0.23
2	A1	2449	2163	375.30	24.52	0.33	0.49
3	A1	1886	1665	5.73	1.39	0.75	0.85
4	A1	1610	1422	0.58	23.74	0.68	0.81
5	A1	966	853	0.52	25.47	0.31	0.47
6	B1	1031	910	13.51	0.00	0.75	0.86
7	B1	631	557	7.30	2.69	0.75	0.86
8	B1	231	204	0.00	1.86	0.75	0.86
9	B2	3477	3071	0.10	69.32	0.75	0.86
10	B2	1141	1008	0.82	0.00	0.75	0.86
11	B2	378	333	8.27	0.61	0.75	0.86
12	B2	64i	57i	10.11	0.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8540.9 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 7542.5 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 HSEh1PBE/STO-3G

A	B	C
9.70648	0.13491	0.13306

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.891
C2	0.000	0.000	-0.572
C3	0.000	0.000	0.711
O4	0.000	0.000	1.937
H5	0.000	0.928	-2.490
H6	0.000	-0.928	-2.490

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3190	2.6020	3.8279	1.1048	1.1048
C2	1.3190		1.2830	2.5089	2.1310	2.1310
C3	2.6020	1.2830		1.2259	3.3331	3.3331
O4	3.8279	2.5089	1.2259		4.5234	4.5234
H5	1.1048	2.1310	3.3331	4.5234		1.8565
H6	1.1048	2.1310	3.3331	4.5234	1.8565

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	180.000		C2	C1	H5	122.842
C2	C1	H6	122.842		C2	C3	O4	180.000
H5	C1	H6	114.316

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.120
2	C	-0.091
3	C	0.135
4	O	-0.118
5	H	0.097
6	H	0.097

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	-1.492	1.492
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.276 0.000 0.000 y 0.000 -20.294 0.000 z 0.000 0.000 -19.851

Traceless   x y z x -0.203 0.000 0.000 y 0.000 -0.231 0.000 z 0.000 0.000 0.434

Polar 3z2-r2 0.868 x2-y2 0.018 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	0.642	0.000	0.000
y	0.000	1.122	0.000
z	0.000	0.000	7.250

<r²> (average value of r²) Ų

<r2>	83.170
(<r2>)1/2	9.120

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-187.982492
Energy at 298.15K
HF Energy	-187.982492
Nuclear repulsion energy	86.901909

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 HSEh1PBE/STO-3G

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'	3484	3077	0.26	67.91	0.73	0.84
2	A'	3351	2960	6.93	83.29	0.13	0.23
3	A'	2409	2127	359.69	25.78	0.33	0.50
4	A'	1881	1661	8.79	1.21	0.69	0.82
5	A'	1607	1419	0.96	23.78	0.68	0.81
6	A'	1136	1004	3.05	0.47	0.15	0.26
7	A'	970	857	0.28	23.93	0.28	0.44
8	A'	388	342	8.19	0.98	0.64	0.78
9	A'	88	77	10.38	1.30	0.75	0.86
10	A"	1029	909	13.92	0.05	0.75	0.86
11	A"	655	578	6.03	3.10	0.75	0.86
12	A"	240	212	0.18	2.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8618.5 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 7611.0 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 HSEh1PBE/STO-3G

A	B	C
8.15800	0.13626	0.13402

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.535	-1.802	0.000
C2	0.000	-0.594	0.000
C3	-0.159	0.687	0.000
O4	-0.476	1.870	0.000
H5	1.626	-1.981	0.000
H6	-0.078	-2.720	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6
C1		1.3214	2.5840	3.8085	1.1052	1.1035
C2	1.3214		1.2907	2.5092	2.1370	2.1274
C3	2.5840	1.2907		1.2245	3.2098	3.4079
O4	3.8085	2.5092	1.2245		4.3868	4.6070
H5	1.1052	2.1370	3.2098	4.3868		1.8567
H6	1.1035	2.1274	3.4079	4.6070	1.8567

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	163.181		C2	C1	H5	123.200
C2	C1	H6	122.388		C2	C3	O4	172.076
H5	C1	H6	114.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.123
2	C	-0.093
3	C	0.137
4	O	-0.117
5	H	0.096
6	H	0.099

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

	x	y	z	Total
	0.668	-1.304	0.000	1.465
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -20.180 -0.393 0.000 y -0.393 -20.036 0.000 z 0.000 0.000 -20.290

Traceless   x y z x -0.017 -0.393 0.000 y -0.393 0.199 0.000 z 0.000 0.000 -0.182

Polar 3z2-r2 -0.364 x2-y2 -0.144 xy -0.393 xz 0.000 yz 0.000

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

	x	y	z
x	1.565	-1.440	0.000
y	-1.440	6.801	0.000
z	0.000	0.000	0.657

<r²> (average value of r²) Ų

<r2>	82.652
(<r2>)1/2	9.091