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 B3LYP/CEP-31G

	hartrees
Energy at 0K	-35.235731
Energy at 298.15K
HF Energy	-35.235731
Nuclear repulsion energy	54.159025

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 B3LYP/CEP-31G

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	3152	27.14	70.67	0.54	0.70
2	A'	3202	3101	2.13	94.80	0.39	0.56
3	A'	3152	3052	9.94	75.77	0.20	0.33
4	A'	2968	2875	99.47	80.47	0.33	0.50
5	A'	1685	1632	81.99	119.18	0.24	0.38
6	A'	1628	1577	124.37	15.76	0.52	0.69
7	A'	1458	1412	6.41	9.27	0.52	0.69
8	A'	1383	1340	9.48	24.02	0.38	0.56
9	A'	1305	1264	1.19	12.52	0.27	0.42
10	A'	1193	1155	33.30	15.49	0.70	0.82
11	A'	927	898	24.03	1.68	0.18	0.30
12	A'	559	541	8.40	8.88	0.40	0.57
13	A'	318	308	11.40	1.45	0.56	0.72
14	A"	1064	1031	4.86	6.22	0.75	0.86
15	A"	1039	1006	110.88	5.25	0.75	0.86
16	A"	1002	970	4.95	0.20	0.75	0.86
17	A"	625	605	16.05	2.04	0.75	0.86
18	A"	187	181	6.33	1.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13474.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 13048.7 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 B3LYP/CEP-31G

A	B	C
1.54153	0.14849	0.13544

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.144	-0.754
C2	0.000	0.733
C3	1.246	1.307
O4	-1.254	-1.349
H5	0.808	-1.333
H6	-0.920	1.323
H7	1.380	2.393
H8	2.156	0.697

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4934	2.4855	1.2594	1.1145	2.2170	3.4965	2.7198
C2	1.4934		1.3717	2.4307	2.2181	1.0934	2.1588	2.1565
C3	2.4855	1.3717		3.6475	2.6758	2.1664	1.0949	1.0956
O4	1.2594	2.4307	3.6475		2.0616	2.6934	4.5764	3.9771
H5	1.1145	2.2181	2.6758	2.0616		3.1688	3.7700	2.4371
H6	2.2170	1.0934	2.1664	2.6934	3.1688		2.5367	3.1397
H7	3.4965	2.1588	1.0949	4.5764	3.7700	2.5367		1.8657
H8	2.7198	2.1565	1.0956	3.9771	2.4371	3.1397	1.8657

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.278	C1	C2	H6	117.127
C2	C1	O4	123.790	C2	C1	H5	115.777
C2	C3	H7	121.739	C2	C3	H8	121.460
C3	C2	H6	122.595	O4	C1	H5	120.434
H7	C3	H8	116.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.446
2	C	0.247
3	C	-0.630
4	O	-0.111
5	H	0.193
6	H	0.313
7	H	0.202
8	H	0.232

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

	x	y	z	Total
	3.102	2.427	0.000	3.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.880	-3.727	0.000
y	-3.727	-24.210	0.000
z	0.000	0.000	-25.173

Traceless
	x	y	z
x	-0.188	-3.727	0.000
y	-3.727	0.817	0.000
z	0.000	0.000	-0.629

Polar
3z²-r²	-1.257
x²-y²	-0.670
xy	-3.727
xz	0.000
yz	0.000

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

	x	y	z
x	6.992	2.334	0.000
y	2.334	6.201	0.000
z	0.000	0.000	2.421

<r²> (average value of r²) Å²

<r²>	71.157
(<r²>)^1/2	8.435

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-35.232746
Energy at 298.15K
HF Energy	-35.232746
Nuclear repulsion energy	54.911056

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 B3LYP/CEP-31G

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'	3265	3162	15.84	54.74	0.61	0.76
2	A'	3189	3088	19.00	128.31	0.30	0.47
3	A'	3157	3057	10.73	52.77	0.21	0.34
4	A'	2982	2888	154.42	138.24	0.32	0.48
5	A'	1680	1627	11.37	17.48	0.22	0.36
6	A'	1624	1573	155.18	73.73	0.26	0.41
7	A'	1441	1395	46.43	11.26	0.38	0.55
8	A'	1405	1361	4.49	13.14	0.32	0.49
9	A'	1322	1280	1.97	14.54	0.41	0.58
10	A'	1073	1039	5.90	5.71	0.71	0.83
11	A'	942	912	55.20	8.32	0.23	0.38
12	A'	676	655	11.62	3.29	0.73	0.84
13	A'	278	269	8.01	6.00	0.53	0.69
14	A"	1062	1029	3.73	10.47	0.75	0.86
15	A"	1045	1012	96.02	2.87	0.75	0.86
16	A"	1006	974	1.76	1.05	0.75	0.86
17	A"	579	561	21.32	1.53	0.75	0.86
18	A"	197	191	12.29	0.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13461.0 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 13035.6 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 B3LYP/CEP-31G

A	B	C
0.72535	0.19960	0.15653

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.907	-0.278
C2	0.000	0.919
C3	1.365	0.780
O4	-0.515	-1.476
H5	-1.999	-0.056
H6	-0.477	1.904
H7	2.031	1.650
H8	1.818	-0.215

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5018	2.5066	1.2608	1.1148	2.2237	3.5138	2.7261
C2	1.5018		1.3723	2.4504	2.2242	1.0944	2.1584	2.1432
C3	2.5066	1.3723		2.9378	3.4668	2.1581	1.0949	1.0939
O4	1.2608	2.4504	2.9378		2.0545	3.3805	4.0320	2.6529
H5	1.1148	2.2242	3.4668	2.0545		2.4809	4.3761	3.8210
H6	2.2237	1.0944	2.1581	3.3805	2.4809		2.5212	3.1243
H7	3.5138	2.1584	1.0949	4.0320	4.3761	2.5212		1.8770
H8	2.7261	2.1432	1.0939	2.6529	3.8210	3.1243	1.8770

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.348	C1	C2	H6	116.986
C2	C1	O4	124.763	C2	C1	H5	115.636
C2	C3	H7	121.645	C2	C3	H8	120.273
C3	C2	H6	121.666	O4	C1	H5	119.601
H7	C3	H8	118.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.312
2	C	0.092
3	C	-0.559
4	O	-0.109
5	H	0.157
6	H	0.280
7	H	0.194
8	H	0.258

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

	x	y	z	Total
	0.223	3.380	0.000	3.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.220	-0.978	0.000
y	-0.978	-27.066	0.000
z	0.000	0.000	-25.118

Traceless
	x	y	z
x	6.872	-0.978	0.000
y	-0.978	-4.897	0.000
z	0.000	0.000	-1.975

Polar
3z²-r²	-3.949
x²-y²	7.846
xy	-0.978
xz	0.000
yz	0.000

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

	x	y	z
x	6.953	0.723	0.000
y	0.723	5.556	0.000
z	0.000	0.000	2.328

<r²> (average value of r²) Å²

<r²>	64.461
(<r²>)^1/2	8.029

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYP/CEP-31G

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: B3LYP/CEP-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)