CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-190.753635
Energy at 298.15K
HF Energy	-190.753635
Nuclear repulsion energy	102.634617

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 M06-2X/3-21G

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'	3277	3141	3.06	57.31	0.32	0.49
2	A'	3247	3112	0.10	70.87	0.48	0.64
3	A'	3177	3045	1.87	60.74	0.11	0.20
4	A'	2955	2833	74.62	65.72	0.27	0.43
5	A'	1780	1706	139.79	52.37	0.36	0.53
6	A'	1726	1654	2.91	14.06	0.16	0.28
7	A'	1503	1441	12.56	10.51	0.46	0.63
8	A'	1439	1380	3.54	15.62	0.55	0.71
9	A'	1333	1278	2.17	8.32	0.38	0.55
10	A'	1176	1127	25.50	10.88	0.64	0.78
11	A'	942	903	33.79	0.78	0.16	0.27
12	A'	575	551	5.65	5.28	0.34	0.51
13	A'	330	316	8.28	0.44	0.33	0.49
14	A"	1077	1033	0.00	5.13	0.75	0.86
15	A"	1067	1023	12.12	3.45	0.75	0.86
16	A"	1039	997	68.04	0.88	0.75	0.86
17	A"	631	604	15.78	6.42	0.75	0.86
18	A"	187	180	3.52	1.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13729.0 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 13162.0 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 M06-2X/3-21G

A	B	C
1.59328	0.15397	0.14040

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.147	-0.742
C2	0.000	0.731
C3	1.212	1.284
O4	-1.221	-1.338
H5	0.821	-1.276
H6	-0.912	1.317
H7	1.361	2.356
H8	2.107	0.665

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4807	2.4390	1.2284	1.1053	2.1967	3.4457	2.6568
C2	1.4807		1.3317	2.4025	2.1686	1.0840	2.1195	2.1077
C3	2.4390	1.3317		3.5763	2.5889	2.1243	1.0831	1.0876
O4	1.2284	2.4025	3.5763		2.0431	2.6726	4.5068	3.8841
H5	1.1053	2.1686	2.5889	2.0431		3.1187	3.6720	2.3282
H6	2.1967	1.0840	2.1243	2.6726	3.1187		2.4993	3.0884
H7	3.4457	2.1195	1.0831	4.5068	3.6720	2.4993		1.8483
H8	2.6568	2.1077	1.0876	3.8841	2.3282	3.0884	1.8483

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.182	C1	C2	H6	117.010
C2	C1	O4	124.696	C2	C1	H5	113.184
C2	C3	H7	122.391	C2	C3	H8	120.867
C3	C2	H6	122.807	O4	C1	H5	122.120
H7	C3	H8	116.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.254
2	C	-0.300
3	C	-0.368
4	O	-0.439
5	H	0.171
6	H	0.239
7	H	0.227
8	H	0.215

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

	x	y	z	Total
	2.377	1.982	0.000	3.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.165	-2.638	0.000
y	-2.638	-23.954	0.000
z	0.000	0.000	-25.008

Traceless
	x	y	z
x	0.316	-2.638	0.000
y	-2.638	0.633	0.000
z	0.000	0.000	-0.949

Polar
3z²-r²	-1.897
x²-y²	-0.211
xy	-2.638
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.154	1.582	0.000
y	1.582	5.424	0.000
z	0.000	0.000	1.522

<r²> (average value of r²) Å²

<r²>	83.959
(<r²>)^1/2	9.163

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-190.753900
Energy at 298.15K
HF Energy	-190.753900
Nuclear repulsion energy	104.633312

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 M06-2X/3-21G

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'	3281	3145	1.18	49.98	0.42	0.59
2	A'	3236	3102	3.12	75.59	0.37	0.54
3	A'	3182	3051	1.45	54.81	0.10	0.18
4	A'	3009	2885	102.32	113.04	0.32	0.48
5	A'	1779	1705	35.26	3.13	0.75	0.85
6	A'	1696	1626	69.04	40.81	0.23	0.38
7	A'	1481	1420	26.24	7.39	0.31	0.47
8	A'	1458	1398	18.87	10.41	0.74	0.85
9	A'	1356	1300	1.61	12.82	0.46	0.63
10	A'	1105	1059	9.48	5.54	0.73	0.84
11	A'	940	901	64.08	4.28	0.20	0.33
12	A'	710	680	5.79	0.89	0.62	0.76
13	A'	304	291	10.21	2.61	0.50	0.67
14	A"	1097	1052	0.25	10.32	0.75	0.86
15	A"	1065	1021	63.67	0.08	0.75	0.86
16	A"	1055	1012	6.12	1.90	0.75	0.86
17	A"	605	580	16.84	7.30	0.75	0.86
18	A"	233	223	9.04	1.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13795.2 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 13225.5 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 M06-2X/3-21G

A	B	C
0.73726	0.21424	0.16600

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.894	-0.270
C2	0.000	0.918
C3	1.319	0.735
O4	-0.482	-1.430
H5	-1.970	-0.041
H6	-0.461	1.899
H7	2.028	1.555
H8	1.710	-0.278

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4869	2.4311	1.2313	1.0998	2.2112	3.4448	2.6044
C2	1.4869		1.3320	2.3971	2.1909	1.0835	2.1254	2.0872
C3	2.4311	1.3320		2.8167	3.3796	2.1269	1.0831	1.0866
O4	1.2313	2.3971	2.8167		2.0357	3.3287	3.8996	2.4761
H5	1.0998	2.1909	3.3796	2.0357		2.4571	4.3044	3.6877
H6	2.2112	1.0835	2.1269	3.3287	2.4571		2.5128	3.0749
H7	3.4448	2.1254	1.0831	3.8996	4.3044	2.5128		1.8604
H8	2.6044	2.0872	1.0866	2.4761	3.6877	3.0749	1.8604

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.084	C1	C2	H6	117.831
C2	C1	O4	123.467	C2	C1	H5	114.954
C2	C3	H7	122.968	C2	C3	H8	118.963
C3	C2	H6	123.085	O4	C1	H5	121.579
H7	C3	H8	118.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.249
2	C	-0.331
3	C	-0.337
4	O	-0.439
5	H	0.182
6	H	0.219
7	H	0.219
8	H	0.239

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

	x	y	z	Total
	0.129	2.539	0.000	2.542
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.935	-0.684	0.000
y	-0.684	-26.038	0.000
z	0.000	0.000	-24.983

Traceless
	x	y	z
x	5.575	-0.684	0.000
y	-0.684	-3.578	0.000
z	0.000	0.000	-1.997

Polar
3z²-r²	-3.994
x²-y²	6.102
xy	-0.684
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.183	0.313	0.000
y	0.313	4.930	0.000
z	0.000	0.000	1.526

<r²> (average value of r²) Å²

<r²>	74.203
(<r²>)^1/2	8.614

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: M06-2X/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: M06-2X/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)