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/3-21G

	hartrees
Energy at 0K	-190.784962
Energy at 298.15K
HF Energy	-190.784962
Nuclear repulsion energy	101.585520

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3143	9.23
2	A'	3114	3097	2.94
3	A'	3069	3052	5.80
4	A'	2763	2748	123.49
5	A'	1638	1629	90.34
6	A'	1624	1615	25.37
7	A'	1454	1446	9.12
8	A'	1389	1382	4.76
9	A'	1293	1286	1.70
10	A'	1132	1126	23.24
11	A'	901	896	32.94
12	A'	550	547	3.69
13	A'	314	312	6.23
14	A"	1031	1025	9.70
15	A"	1011	1005	8.71
16	A"	965	960	45.10
17	A"	605	602	10.25
18	A"	187	186	1.56

Unscaled Zero Point Vibrational Energy (zpe) 13099.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 13027.4 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/3-21G

A	B	C
1.58421	0.15041	0.13736

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.145	-0.747
C2	0.000	0.732
C3	1.218	1.308
O4	-1.230	-1.361
H5	0.847	-1.271
H6	-0.924	1.315
H7	1.355	2.390
H8	2.127	0.697

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4857	2.4654	1.2465	1.1212	2.2038	3.4776	2.6921
C2	1.4857		1.3469	2.4269	2.1738	1.0923	2.1420	2.1271
C3	2.4654	1.3469		3.6207	2.6049	2.1412	1.0912	1.0952
O4	1.2465	2.4269	3.6207		2.0785	2.6926	4.5554	3.9374
H5	1.1212	2.1738	2.6049	2.0785		3.1332	3.6960	2.3478
H6	2.2038	1.0923	2.1412	2.6926	3.1332		2.5201	3.1123
H7	3.4776	2.1420	1.0912	4.5554	3.6960	2.5201		1.8603
H8	2.6921	2.1271	1.0952	3.9374	2.3478	3.1123	1.8603

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.923	C1	C2	H6	116.663
C2	C1	O4	125.082	C2	C1	H5	112.236
C2	C3	H7	122.583	C2	C3	H8	120.808
C3	C2	H6	122.415	O4	C1	H5	122.682
H7	C3	H8	116.610

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.221
2	C	-0.216
3	C	-0.325
4	O	-0.394
5	H	0.133
6	H	0.193
7	H	0.197
8	H	0.190

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

	x	y	z	Total
	2.076	1.980	0.000	2.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.943	-2.154	0.000
y	-2.154	-23.826	0.000
z	0.000	0.000	-24.732

Traceless
	x	y	z
x	0.336	-2.154	0.000
y	-2.154	0.512	0.000
z	0.000	0.000	-0.848

Polar
3z²-r²	-1.696
x²-y²	-0.117
xy	-2.154
xz	0.000
yz	0.000

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

	x	y	z
x	6.360	1.679	0.000
y	1.679	5.990	0.000
z	0.000	0.000	1.575

<r²> (average value of r²) Å²

<r²>	85.319
(<r²>)^1/2	9.237

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-190.784471
Energy at 298.15K
HF Energy	-190.784471
Nuclear repulsion energy	103.373889

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/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'	3171	3154	4.82	53.06	0.52	0.69
2	A'	3109	3091	10.14	97.99	0.31	0.47
3	A'	3078	3061	4.99	58.03	0.10	0.19
4	A'	2816	2801	169.11	138.06	0.33	0.50
5	A'	1670	1661	14.79	1.30	0.31	0.48
6	A'	1573	1564	70.16	40.42	0.30	0.46
7	A'	1438	1430	37.56	9.20	0.24	0.39
8	A'	1406	1398	7.50	12.07	0.71	0.83
9	A'	1318	1311	2.85	13.90	0.49	0.66
10	A'	1071	1066	7.32	6.35	0.72	0.84
11	A'	894	889	59.22	5.52	0.19	0.31
12	A'	681	677	2.61	0.72	0.69	0.82
13	A'	285	283	8.52	2.95	0.49	0.66
14	A"	1036	1030	3.29	10.09	0.75	0.86
15	A"	1014	1009	28.10	0.84	0.75	0.86
16	A"	981	976	21.52	0.10	0.75	0.86
17	A"	568	565	11.66	7.80	0.75	0.86
18	A"	245	244	5.85	1.34	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13177.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 13105.1 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 BLYP/3-21G

A	B	C
0.73049	0.20673	0.16113

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.897	-0.275
C2	0.000	0.919
C3	1.338	0.762
O4	-0.496	-1.458
H5	-1.983	-0.017
H6	-0.477	1.902
H7	2.036	1.600
H8	1.750	-0.252

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4938	2.4633	1.2491	1.1162	2.2179	3.4809	2.6471
C2	1.4938		1.3468	2.4289	2.1927	1.0926	2.1466	2.1057
C3	2.4633	1.3468		2.8795	3.4104	2.1431	1.0909	1.0940
O4	1.2491	2.4289	2.8795		2.0705	3.3609	3.9703	2.5501
H5	1.1162	2.1927	3.4104	2.0705		2.4398	4.3317	3.7403
H6	2.2179	1.0926	2.1431	3.3609	2.4398		2.5307	3.0982
H7	3.4809	2.1466	1.0909	3.9703	4.3317	2.5307		1.8732
H8	2.6471	2.1057	1.0940	2.5501	3.7403	3.0982	1.8732

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.175	C1	C2	H6	117.236
C2	C1	O4	124.396	C2	C1	H5	113.521
C2	C3	H7	123.081	C2	C3	H8	118.882
C3	C2	H6	122.589	O4	C1	H5	122.083
H7	C3	H8	118.037

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.217
2	C	-0.242
3	C	-0.297
4	O	-0.392
5	H	0.141
6	H	0.176
7	H	0.190
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
	0.344	2.357	0.000	2.382
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.514	-0.566	0.000
y	-0.566	-25.565	0.000
z	0.000	0.000	-24.712

Traceless
	x	y	z
x	4.625	-0.566	0.000
y	-0.566	-2.952	0.000
z	0.000	0.000	-1.673

Polar
3z²-r²	-3.346
x²-y²	5.051
xy	-0.566
xz	0.000
yz	0.000

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

	x	y	z
x	6.655	0.512	0.000
y	0.512	5.305	0.000
z	0.000	0.000	1.579

<r²> (average value of r²) Å²

<r²>	75.898
(<r²>)^1/2	8.712

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: BLYP/3-21G

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/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)