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-121G

	hartrees
Energy at 0K	-35.246556
Energy at 298.15K
HF Energy	-35.246556
Nuclear repulsion energy	54.406258

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-121G

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'	3215	3133	18.34	72.76	0.53	0.69
2	A'	3160	3079	3.62	110.00	0.32	0.49
3	A'	3105	3026	8.96	81.03	0.13	0.23
4	A'	2929	2855	96.87	108.25	0.30	0.46
5	A'	1668	1626	126.73	118.65	0.29	0.44
6	A'	1625	1583	86.56	4.97	0.75	0.86
7	A'	1455	1418	5.28	11.57	0.45	0.62
8	A'	1385	1349	9.61	25.06	0.40	0.57
9	A'	1297	1263	1.55	16.62	0.26	0.42
10	A'	1177	1147	31.95	14.36	0.62	0.76
11	A'	926	902	24.67	1.56	0.07	0.13
12	A'	558	544	7.18	8.49	0.36	0.53
13	A'	316	308	10.75	1.08	0.32	0.48
14	A"	1034	1007	24.77	0.41	0.75	0.86
15	A"	1019	993	24.86	5.43	0.75	0.86
16	A"	1001	975	32.78	2.02	0.75	0.86
17	A"	616	601	12.94	3.27	0.75	0.86
18	A"	177	173	5.53	1.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13330.2 cm^-1
Scaled (by 0.9745) 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 B3LYP/CEP-121G

A	B	C
1.57036	0.14944	0.13645

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.132	-0.757
C2	0.000	0.725
C3	1.219	1.324
O4	-1.235	-1.357
H5	0.819	-1.328
H6	-0.929	1.294
H7	1.329	2.406
H8	2.139	0.737

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4876	2.4809	1.2559	1.1097	2.1999	3.4838	2.7186
C2	1.4876		1.3585	2.4210	2.2100	1.0891	2.1428	2.1392
C3	2.4809	1.3585		3.6349	2.6811	2.1483	1.0877	1.0908
O4	1.2559	2.4210	3.6349		2.0550	2.6688	4.5537	3.9716
H5	1.1097	2.2100	2.6811	2.0550		3.1508	3.7679	2.4504
H6	2.1999	1.0891	2.1483	2.6688	3.1508		2.5167	3.1179
H7	3.4838	2.1428	1.0877	4.5537	3.7679	2.5167		1.8547
H8	2.7186	2.1392	1.0908	3.9716	2.4504	3.1179	1.8547

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.247	C1	C2	H6	116.395
C2	C1	O4	123.659	C2	C1	H5	115.853
C2	C3	H7	121.942	C2	C3	H8	121.328
C3	C2	H6	122.358	O4	C1	H5	120.488
H7	C3	H8	116.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	0.158
3	C	-0.403
4	O	-0.153
5	H	0.091
6	H	0.171
7	H	0.150
8	H	0.156

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

	x	y	z	Total
	2.866	2.368	0.000	3.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.117	-3.286	0.000
y	-3.286	-24.484	0.000
z	0.000	0.000	-25.255

Traceless
	x	y	z
x	-0.247	-3.286	0.000
y	-3.286	0.702	0.000
z	0.000	0.000	-0.454

Polar
3z²-r²	-0.909
x²-y²	-0.633
xy	-3.286
xz	0.000
yz	0.000

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

	x	y	z
x	7.471	2.083	0.000
y	2.083	6.692	0.000
z	0.000	0.000	2.657

<r²> (average value of r²) Å²

<r²>	70.855
(<r²>)^1/2	8.418

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-35.243965
Energy at 298.15K
HF Energy	-35.243965
Nuclear repulsion energy	55.184026

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-121G

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'	3226	3144	9.36	57.99	0.63	0.77
2	A'	3148	3067	19.23	138.69	0.24	0.39
3	A'	3113	3034	8.54	58.94	0.17	0.29
4	A'	2950	2875	136.99	168.46	0.32	0.49
5	A'	1670	1627	25.92	7.15	0.41	0.58
6	A'	1612	1571	139.25	76.28	0.26	0.41
7	A'	1440	1403	45.27	15.79	0.37	0.53
8	A'	1414	1378	5.20	12.35	0.34	0.51
9	A'	1315	1282	2.80	22.10	0.38	0.55
10	A'	1075	1048	7.13	5.24	0.74	0.85
11	A'	932	908	56.59	7.87	0.21	0.35
12	A'	678	660	11.39	1.51	0.75	0.86
13	A'	278	271	7.80	4.97	0.49	0.66
14	A"	1041	1014	11.50	7.85	0.75	0.86
15	A"	1030	1003	58.20	2.29	0.75	0.86
16	A"	1010	984	0.58	1.88	0.75	0.86
17	A"	572	558	14.33	4.71	0.75	0.86
18	A"	186	181	9.09	0.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13344.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 13003.7 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-121G

A	B	C
0.73644	0.20099	0.15790

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.904	-0.281
C2	0.000	0.911
C3	1.353	0.789
O4	-0.506	-1.474
H5	-1.990	-0.065
H6	-0.485	1.887
H7	2.006	1.659
H8	1.816	-0.197

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4958	2.4975	1.2572	1.1075	2.2081	3.4974	2.7210
C2	1.4958		1.3585	2.4376	2.2160	1.0899	2.1411	2.1270
C3	2.4975	1.3585		2.9283	3.4501	2.1409	1.0880	1.0889
O4	1.2572	2.4376	2.9283		2.0465	3.3607	4.0155	2.6499
H5	1.1075	2.2160	3.4501	2.0465		2.4643	4.3519	3.8081
H6	2.2081	1.0899	2.1409	3.3607	2.4643		2.5014	3.1040
H7	3.4974	2.1411	1.0880	4.0155	4.3519	2.5014		1.8654
H8	2.7210	2.1270	1.0889	2.6499	3.8081	3.1040	1.8654

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.024	C1	C2	H6	116.414
C2	C1	O4	124.382	C2	C1	H5	115.892
C2	C3	H7	121.747	C2	C3	H8	120.310
C3	C2	H6	121.562	O4	C1	H5	119.726
H7	C3	H8	117.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	0.088
3	C	-0.356
4	O	-0.149
5	H	0.085
6	H	0.157
7	H	0.141
8	H	0.177

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

	x	y	z	Total
	0.273	3.145	0.000	3.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.926	-0.745	0.000
y	-0.745	-27.218	0.000
z	0.000	0.000	-25.209

Traceless
	x	y	z
x	6.287	-0.745	0.000
y	-0.745	-4.651	0.000
z	0.000	0.000	-1.636

Polar
3z²-r²	-3.273
x²-y²	7.292
xy	-0.745
xz	0.000
yz	0.000

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

	x	y	z
x	7.487	0.538	0.000
y	0.538	6.082	0.000
z	0.000	0.000	2.641

<r²> (average value of r²) Å²

<r²>	64.216
(<r²>)^1/2	8.013

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)