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 BLYP/6-311G*

	hartrees
Energy at 0K	-191.899490
Energy at 298.15K
HF Energy	-191.899490
Nuclear repulsion energy	102.243036

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3131	13.56
2	A'	3084	3076	5.64
3	A'	3052	3044	11.79
4	A'	2756	2749	137.86
5	A'	1698	1694	202.77
6	A'	1623	1619	2.44
7	A'	1424	1421	9.64
8	A'	1358	1354	6.37
9	A'	1269	1266	2.94
10	A'	1136	1133	33.52
11	A'	897	894	24.97
12	A'	556	554	4.78
13	A'	314	313	8.66
14	A"	1006	1004	14.50
15	A"	982	980	6.90
16	A"	946	944	39.40
17	A"	590	588	9.37
18	A"	168	168	2.98

Unscaled Zero Point Vibrational Energy (zpe) 12998.3 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12965.8 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 BLYP/6-311G*

A	B	C
1.59339	0.15231	0.13902

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.146	-0.754
C2	0.000	0.721
C3	1.209	1.310
O4	-1.216	-1.343
H5	0.825	-1.319
H6	-0.929	1.297
H7	1.331	2.394
H8	2.128	0.717

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4819	2.4692	1.2217	1.1232	2.1959	3.4775	2.7083
C2	1.4819		1.3450	2.3957	2.1999	1.0936	2.1382	2.1280
C3	2.4692	1.3450		3.5948	2.6568	2.1381	1.0910	1.0939
O4	1.2217	2.3957	3.5948		2.0412	2.6564	4.5230	3.9279
H5	1.1232	2.1999	2.6568	2.0412		3.1498	3.7474	2.4171
H6	2.1959	1.0936	2.1381	2.6564	3.1498		2.5120	3.1117
H7	3.4775	2.1382	1.0910	4.5230	3.7474	2.5120		1.8572
H8	2.7083	2.1280	1.0939	3.9279	2.4171	3.1117	1.8572

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.652	C1	C2	H6	116.176
C2	C1	O4	124.497	C2	C1	H5	114.526
C2	C3	H7	122.406	C2	C3	H8	121.164
C3	C2	H6	122.171	O4	C1	H5	120.976
H7	C3	H8	116.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.073
2	C	-0.185
3	C	-0.379
4	O	-0.260
5	H	0.133
6	H	0.196
7	H	0.215
8	H	0.207

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

	x	y	z	Total
	2.275	2.059	0.000	3.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.547	-2.409	0.000
y	-2.409	-24.149	0.000
z	0.000	0.000	-25.045

Traceless
	x	y	z
x	0.051	-2.409	0.000
y	-2.409	0.647	0.000
z	0.000	0.000	-0.697

Polar
3z²-r²	-1.394
x²-y²	-0.397
xy	-2.409
xz	0.000
yz	0.000

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

	x	y	z
x	7.160	1.717	0.000
y	1.717	6.779	0.000
z	0.000	0.000	2.577

<r²> (average value of r²) Å²

<r²>	84.860
(<r²>)^1/2	9.212

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-191.896885
Energy at 298.15K
HF Energy	-191.896885
Nuclear repulsion energy	103.712237

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 BLYP/6-311G*

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'	3152	3144	7.61	61.50	0.66	0.80
2	A'	3072	3064	14.51	167.65	0.20	0.34
3	A'	3060	3052	15.99	34.35	0.42	0.59
4	A'	2786	2779	193.35	197.34	0.33	0.49
5	A'	1710	1705	82.62	9.86	0.71	0.83
6	A'	1600	1596	79.43	44.79	0.24	0.39
7	A'	1403	1399	42.31	8.88	0.51	0.68
8	A'	1392	1388	0.89	9.74	0.38	0.55
9	A'	1287	1284	3.52	16.65	0.37	0.54
10	A'	1050	1048	5.24	5.11	0.65	0.79
11	A'	896	893	60.14	4.73	0.19	0.32
12	A'	668	666	7.63	0.76	0.74	0.85
13	A'	281	280	6.55	3.72	0.46	0.63
14	A"	998	995	26.77	3.13	0.75	0.86
15	A"	992	990	4.84	5.20	0.75	0.86
16	A"	957	954	19.66	0.57	0.75	0.86
17	A"	539	538	9.55	5.13	0.75	0.86
18	A"	189	189	6.15	0.79	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13014.9 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12982.4 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 BLYP/6-311G*

A	B	C
0.75892	0.20334	0.16037

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.891	-0.297
C2	0.000	0.901
C3	1.340	0.792
O4	-0.503	-1.457
H5	-1.988	-0.069
H6	-0.491	1.879
H7	1.994	1.666
H8	1.810	-0.194

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4933	2.4834	1.2227	1.1201	2.2132	3.4896	2.7031
C2	1.4933		1.3448	2.4104	2.2116	1.0946	2.1354	2.1151
C3	2.4834	1.3448		2.9077	3.4378	2.1294	1.0909	1.0920
O4	1.2227	2.4104	2.9077		2.0327	3.3360	3.9978	2.6349
H5	1.1201	2.2116	3.4378	2.0327		2.4570	4.3429	3.7997
H6	2.2132	1.0946	2.1294	3.3360	2.4570		2.4933	3.0967
H7	3.4896	2.1354	1.0909	3.9978	4.3429	2.4933		1.8688
H8	2.7031	2.1151	1.0920	2.6349	3.7997	3.0967	1.8688

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.013	C1	C2	H6	116.730
C2	C1	O4	124.826	C2	C1	H5	114.871
C2	C3	H7	122.149	C2	C3	H8	120.090
C3	C2	H6	121.257	O4	C1	H5	120.303
H7	C3	H8	117.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.064
2	C	-0.223
3	C	-0.337
4	O	-0.256
5	H	0.141
6	H	0.185
7	H	0.208
8	H	0.217

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

	x	y	z	Total
	0.317	2.583	0.000	2.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.722	-0.549	0.000
y	-0.549	-26.139	0.000
z	0.000	0.000	-25.022

Traceless
	x	y	z
x	4.858	-0.549	0.000
y	-0.549	-3.267	0.000
z	0.000	0.000	-1.591

Polar
3z²-r²	-3.182
x²-y²	5.417
xy	-0.549
xz	0.000
yz	0.000

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

	x	y	z
x	7.509	0.564	0.000
y	0.564	6.027	0.000
z	0.000	0.000	2.566

<r²> (average value of r²) Å²

<r²>	76.465
(<r²>)^1/2	8.744

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)