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/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.901482
Energy at 298.15K
HF Energy	-191.901482
Nuclear repulsion energy	103.546770

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/aug-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'	3255	3111	2.33	61.26	0.48	0.65
2	A'	3208	3066	0.30	93.31	0.28	0.44
3	A'	3161	3021	2.61	79.03	0.08	0.14
4	A'	2947	2817	66.87	94.61	0.25	0.40
5	A'	1841	1760	285.76	81.48	0.36	0.53
6	A'	1715	1639	1.94	53.75	0.12	0.21
7	A'	1463	1398	12.85	6.09	0.46	0.63
8	A'	1397	1335	6.33	20.53	0.29	0.45
9	A'	1301	1243	3.33	8.89	0.15	0.27
10	A'	1176	1124	40.03	12.82	0.64	0.78
11	A'	927	886	19.75	1.51	0.01	0.01
12	A'	577	552	5.00	5.60	0.17	0.28
13	A'	330	316	11.31	0.93	0.30	0.46
14	A"	1046	999	1.68	1.85	0.75	0.86
15	A"	1039	993	8.31	1.11	0.75	0.86
16	A"	1018	973	47.81	1.68	0.75	0.86
17	A"	619	591	11.28	0.67	0.75	0.86
18	A"	165	158	5.11	0.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13592.5 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 12990.3 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/aug-cc-pVTZ

A	B	C
1.59920	0.15706	0.14301

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.743
C2	0.000	0.723
C3	1.208	1.272
O4	-1.210	-1.312
H5	0.801	-1.309
H6	-0.912	1.307
H7	1.356	2.342
H8	2.096	0.649

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4744	2.4304	1.2024	1.1072	2.1872	3.4340	2.6430
C2	1.4744		1.3265	2.3680	2.1846	1.0826	2.1119	2.0968
C3	2.4304	1.3265		3.5388	2.6129	2.1197	1.0810	1.0842
O4	1.2024	2.3680	3.5388		2.0110	2.6363	4.4655	3.8438
H5	1.1072	2.1846	2.6129	2.0110		3.1271	3.6937	2.3478
H6	2.1872	1.0826	2.1197	2.6363	3.1271		2.4925	3.0783
H7	3.4340	2.1119	1.0810	4.4655	3.6937	2.4925		1.8479
H8	2.6430	2.0968	1.0842	3.8438	2.3478	3.0783	1.8479

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.296	C1	C2	H6	116.771
C2	C1	O4	124.101	C2	C1	H5	114.865
C2	C3	H7	122.285	C2	C3	H8	120.537
C3	C2	H6	122.933	O4	C1	H5	121.034
H7	C3	H8	117.178

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.109
2	C	0.090
3	C	-0.813
4	O	-0.694
5	H	0.447
6	H	0.302
7	H	0.336
8	H	0.224

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

	x	y	z	Total
	2.604	2.121	0.000	3.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.772	-2.800	0.000
y	-2.800	-24.097	0.000
z	0.000	0.000	-25.165

Traceless
	x	y	z
x	-0.141	-2.800	0.000
y	-2.800	0.871	0.000
z	0.000	0.000	-0.730

Polar
3z²-r²	-1.460
x²-y²	-0.675
xy	-2.800
xz	0.000
yz	0.000

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

	x	y	z
x	7.540	1.656	0.000
y	1.656	7.030	0.000
z	0.000	0.000	4.149

<r²> (average value of r²) Å²

<r²>	82.985
(<r²>)^1/2	9.110

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.898090
Energy at 298.15K
HF Energy	-191.898090
Nuclear repulsion energy	105.125067

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/aug-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'	3263	3118	0.54	50.81	0.58	0.73
2	A'	3201	3059	6.34	112.12	0.23	0.38
3	A'	3168	3028	2.68	67.70	0.09	0.16
4	A'	2973	2841	106.38	151.48	0.27	0.43
5	A'	1839	1758	144.07	19.46	0.53	0.70
6	A'	1706	1630	57.56	68.92	0.11	0.20
7	A'	1441	1377	45.71	6.18	0.72	0.84
8	A'	1431	1368	1.77	10.01	0.11	0.21
9	A'	1317	1259	1.85	19.34	0.26	0.42
10	A'	1071	1023	4.35	3.61	0.70	0.83
11	A'	939	897	63.74	6.11	0.06	0.12
12	A'	686	655	14.78	0.74	0.74	0.85
13	A'	295	282	7.08	3.18	0.31	0.48
14	A"	1056	1009	0.03	4.91	0.75	0.86
15	A"	1039	993	48.05	0.25	0.75	0.86
16	A"	1029	984	2.48	0.15	0.75	0.86
17	A"	570	545	10.97	0.70	0.75	0.86
18	A"	140	133	7.20	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13581.1 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 12979.5 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/aug-cc-pVTZ

A	B	C
0.77007	0.21082	0.16551

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.294
C2	0.000	0.898
C3	1.320	0.769
O4	-0.487	-1.429
H5	-1.970	-0.086
H6	-0.479	1.870
H7	1.977	1.628
H8	1.765	-0.218

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4854	2.4484	1.2031	1.1043	2.2017	3.4477	2.6519
C2	1.4854		1.3260	2.3778	2.2025	1.0828	2.1068	2.0884
C3	2.4484	1.3260		2.8453	3.3993	2.1083	1.0810	1.0829
O4	1.2031	2.3778	2.8453		2.0013	3.2987	3.9258	2.5568
H5	1.1043	2.2025	3.3993	2.0013		2.4595	4.3028	3.7377
H6	2.2017	1.0828	2.1083	3.2987	2.4595		2.4670	3.0646
H7	3.4477	2.1068	1.0810	3.9258	4.3028	2.4670		1.8578
H8	2.6519	2.0884	1.0829	2.5568	3.7377	3.0646	1.8578

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.016	C1	C2	H6	117.161
C2	C1	O4	124.022	C2	C1	H5	115.741
C2	C3	H7	121.825	C2	C3	H8	119.872
C3	C2	H6	121.824	O4	C1	H5	120.238
H7	C3	H8	118.302

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.016
2	C	0.109
3	C	-0.684
4	O	-0.724
5	H	0.437
6	H	0.283
7	H	0.252
8	H	0.311

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

	x	y	z	Total
	0.119	2.754	0.000	2.757
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.150	-0.686	0.000
y	-0.686	-26.589	0.000
z	0.000	0.000	-25.137

Traceless
	x	y	z
x	5.713	-0.686	0.000
y	-0.686	-3.946	0.000
z	0.000	0.000	-1.768

Polar
3z²-r²	-3.535
x²-y²	6.439
xy	-0.686
xz	0.000
yz	0.000

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

	x	y	z
x	7.587	0.547	0.000
y	0.547	6.453	0.000
z	0.000	0.000	4.130

<r²> (average value of r²) Å²

<r²>	74.599
(<r²>)^1/2	8.637

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)