CCCBDB calculation results Page

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

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-191.898541
Energy at 298.15K
HF Energy	-191.898541
Nuclear repulsion energy	103.555854

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/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'	3256	3110	2.72	61.45	0.49	0.66
2	A'	3209	3065	0.41	93.32	0.32	0.49
3	A'	3161	3019	2.88	75.84	0.11	0.20
4	A'	2942	2810	74.93	94.12	0.26	0.41
5	A'	1850	1767	259.95	63.59	0.39	0.57
6	A'	1718	1641	1.89	40.94	0.18	0.30
7	A'	1463	1398	12.85	5.57	0.60	0.75
8	A'	1399	1336	6.88	19.48	0.38	0.55
9	A'	1301	1242	3.77	7.24	0.22	0.36
10	A'	1176	1123	38.43	12.42	0.62	0.76
11	A'	928	887	20.37	1.04	0.06	0.10
12	A'	578	552	5.38	5.07	0.28	0.44
13	A'	329	314	11.08	0.81	0.39	0.56
14	A"	1046	999	4.96	2.34	0.75	0.86
15	A"	1044	997	5.91	2.35	0.75	0.86
16	A"	1019	973	50.40	0.92	0.75	0.86
17	A"	619	591	11.57	1.66	0.75	0.86
18	A"	167	159	4.93	1.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13602.3 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 12991.5 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/cc-pVTZ

A	B	C
1.59996	0.15706	0.14302

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.744
C2	0.000	0.723
C3	1.207	1.273
O4	-1.210	-1.312
H5	0.802	-1.309
H6	-0.912	1.306
H7	1.355	2.343
H8	2.095	0.651

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4747	2.4311	1.2017	1.1077	2.1869	3.4349	2.6442
C2	1.4747		1.3262	2.3677	2.1841	1.0827	2.1120	2.0967
C3	2.4311	1.3262		3.5386	2.6125	2.1195	1.0810	1.0843
O4	1.2017	2.3677	3.5386		2.0120	2.6352	4.4654	3.8443
H5	1.1077	2.1841	2.6125	2.0120		3.1265	3.6934	2.3477
H6	2.1869	1.0827	2.1195	2.6352	3.1265		2.4930	3.0783
H7	3.4349	2.1120	1.0810	4.4654	3.6934	2.4930		1.8474
H8	2.6442	2.0967	1.0843	3.8443	2.3477	3.0783	1.8474

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.351	C1	C2	H6	116.710
C2	C1	O4	124.095	C2	C1	H5	114.763
C2	C3	H7	122.331	C2	C3	H8	120.545
C3	C2	H6	122.939	O4	C1	H5	121.142
H7	C3	H8	117.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.156
2	C	-0.064
3	C	-0.276
4	O	-0.291
5	H	0.063
6	H	0.151
7	H	0.129
8	H	0.132

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

	x	y	z	Total
	2.503	2.040	0.000	3.229
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.511	-2.705	0.000
y	-2.705	-23.978	0.000
z	0.000	0.000	-25.012

Traceless
	x	y	z
x	-0.016	-2.705	0.000
y	-2.705	0.784	0.000
z	0.000	0.000	-0.768

Polar
3z²-r²	-1.535
x²-y²	-0.533
xy	-2.705
xz	0.000
yz	0.000

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

	x	y	z
x	7.150	1.639	0.000
y	1.639	6.525	0.000
z	0.000	0.000	3.210

<r²> (average value of r²) Å²

<r²>	82.873
(<r²>)^1/2	9.103

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-191.895613
Energy at 298.15K
HF Energy	-191.895613
Nuclear repulsion energy	105.165575

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/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'	3264	3118	0.74	51.50	0.58	0.73
2	A'	3203	3059	6.67	107.42	0.27	0.43
3	A'	3169	3026	2.78	65.45	0.11	0.20
4	A'	2971	2838	114.79	151.76	0.29	0.45
5	A'	1847	1764	132.16	14.42	0.55	0.71
6	A'	1709	1632	56.91	51.58	0.16	0.27
7	A'	1442	1377	43.27	6.81	0.75	0.86
8	A'	1433	1368	4.30	9.03	0.21	0.35
9	A'	1320	1261	1.93	15.96	0.34	0.50
10	A'	1073	1025	4.63	4.32	0.73	0.84
11	A'	940	898	63.83	4.29	0.15	0.27
12	A'	688	657	13.98	0.94	0.69	0.82
13	A'	298	285	7.13	3.11	0.43	0.60
14	A"	1056	1009	0.01	7.39	0.75	0.86
15	A"	1042	995	53.63	0.02	0.75	0.86
16	A"	1034	987	0.00	0.00	0.75	0.86
17	A"	573	547	11.12	2.55	0.75	0.86
18	A"	152	145	7.31	0.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13606.3 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 12995.3 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 M06-2X/cc-pVTZ

A	B	C
0.76874	0.21136	0.16578

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.293
C2	0.000	0.899
C3	1.319	0.766
O4	-0.486	-1.427
H5	-1.971	-0.084
H6	-0.476	1.872
H7	1.981	1.621
H8	1.759	-0.224

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4858	2.4463	1.2026	1.1046	2.2035	3.4470	2.6458
C2	1.4858		1.3258	2.3770	2.2027	1.0828	2.1080	2.0869
C3	2.4463	1.3258		2.8404	3.3980	2.1087	1.0810	1.0830
O4	1.2026	2.3770	2.8404		2.0020	3.2991	3.9211	2.5470
H5	1.1046	2.2027	3.3980	2.0020		2.4617	4.3037	3.7321
H6	2.2035	1.0828	2.1087	3.2991	2.4617		2.4699	3.0639
H7	3.4470	2.1080	1.0810	3.9211	4.3037	2.4699		1.8579
H8	2.6458	2.0869	1.0830	2.5470	3.7321	3.0639	1.8579

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.828	C1	C2	H6	117.290
C2	C1	O4	123.956	C2	C1	H5	115.713
C2	C3	H7	121.959	C2	C3	H8	119.736
C3	C2	H6	121.883	O4	C1	H5	120.330
H7	C3	H8	118.304

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.157
2	C	-0.113
3	C	-0.241
4	O	-0.290
5	H	0.073
6	H	0.134
7	H	0.125
8	H	0.154

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

	x	y	z	Total
	0.111	2.679	0.000	2.681
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.096	-0.670	0.000
y	-0.670	-26.276	0.000
z	0.000	0.000	-24.991

Traceless
	x	y	z
x	5.538	-0.670	0.000
y	-0.670	-3.733	0.000
z	0.000	0.000	-1.805

Polar
3z²-r²	-3.611
x²-y²	6.180
xy	-0.670
xz	0.000
yz	0.000

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

	x	y	z
x	7.276	0.457	0.000
y	0.457	5.919	0.000
z	0.000	0.000	3.205

<r²> (average value of r²) Å²

<r²>	74.399
(<r²>)^1/2	8.625

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)