All results from a given calculation for CH₂CHCHO (Acrolein)

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pCVTZ

	hartrees
Energy at 0K	-191.895420
Energy at 298.15K
HF Energy	-191.601259
Nuclear repulsion energy	103.258124

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 B2PLYP=FULLultrafine/aug-cc-pCVTZ

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'	3254	3254	3.55	64.55	0.51	0.68
2	A'	3201	3201	0.92	97.26	0.27	0.43
3	A'	3158	3158	4.27	87.27	0.08	0.14
4	A'	2918	2918	82.99	111.25	0.26	0.41
5	A'	1748	1748	237.40	93.58	0.35	0.51
6	A'	1672	1672	3.22	31.77	0.09	0.16
7	A'	1464	1464	10.39	6.40	0.44	0.61
8	A'	1393	1393	5.33	22.29	0.27	0.42
9	A'	1306	1306	2.72	11.48	0.14	0.25
10	A'	1180	1180	39.23	13.06	0.61	0.75
11	A'	928	928	19.74	1.54	0.01	0.01
12	A'	573	573	4.06	6.32	0.16	0.28
13	A'	322	322	10.37	1.04	0.31	0.47
14	A"	1038	1038	12.98	0.25	0.75	0.86
15	A"	1027	1027	5.01	1.82	0.75	0.86
16	A"	1001	1001	37.85	2.61	0.75	0.86
17	A"	616	616	10.40	0.66	0.75	0.86
18	A"	165	165	4.57	0.45	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13481.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13481.1 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 B2PLYP=FULLultrafine/aug-cc-pCVTZ

A	B	C
1.60750	0.15590	0.14211

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pCVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.149	-0.741	0.000
C2	0.000	0.720	0.000
C3	1.210	1.280	0.000
O4	-1.214	-1.320	0.000
H5	0.803	-1.305	0.000
H6	-0.910	1.304	0.000
H7	1.348	2.350	0.000
H8	2.102	0.666	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4688	2.4353	1.2126	1.1064	2.1827	3.4348	2.6542
C2	1.4688		1.3333	2.3741	2.1783	1.0813	2.1155	2.1024
C3	2.4353	1.3333		3.5548	2.6162	2.1201	1.0793	1.0822
O4	1.2126	2.3741	3.5548		2.0177	2.6422	4.4763	3.8652
H5	1.1064	2.1783	2.6162	2.0177		3.1213	3.6952	2.3600
H6	2.1827	1.0813	2.1201	2.6422	3.1213		2.4884	3.0783
H7	3.4348	2.1155	1.0793	4.4763	3.6952	2.4884		1.8448
H8	2.6542	2.1024	1.0822	3.8652	2.3600	3.0783	1.8448

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	120.627		C1	C2	H6	116.908
C2	C1	O4	124.326		C2	C1	H5	114.808
C2	C3	H7	122.172		C2	C3	H8	120.644
C3	C2	H6	122.465		O4	C1	H5	120.866
H7	C3	H8	117.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pCVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.017
2	C	-0.338
3	C	-0.932
4	O	-0.616
5	H	0.475
6	H	0.546
7	H	0.457
8	H	0.391

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

	x	y	z	Total
	2.572	2.165	0.000	3.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.989 -2.750 -0.006 y -2.750 -24.357 -0.007 z -0.006 -0.007 -25.205

Traceless   x y z x -0.208 -2.750 -0.006 y -2.750 0.740 -0.007 z -0.006 -0.007 -0.532

Polar 3z2-r2 -1.065 x2-y2 -0.632 xy -2.750 xz -0.006 yz -0.007

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

	x	y	z
x	7.705	1.726	0.001
y	1.726	7.274	0.001
z	0.001	0.001	4.223

<r²> (average value of r²) Ų

<r2>	83.489
(<r2>)1/2	9.137

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pCVTZ

	hartrees
Energy at 0K	-191.891758
Energy at 298.15K
Nuclear repulsion energy

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 B2PLYP=FULLultrafine/aug-cc-pCVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/aug-cc-pCVTZ

A	B	C
1.60750	0.15590	0.14211

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pCVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability