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 B2PLYP/6-31G

	hartrees
Energy at 0K	-191.591924
Energy at 298.15K
HF Energy	-191.455835
Nuclear repulsion energy	101.972501

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 B2PLYP/6-31G

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'	3279	3279	10.46	67.63	0.52	0.68
2	A'	3222	3222	2.23	89.14	0.32	0.48
3	A'	3179	3179	6.02	69.49	0.10	0.19
4	A'	2981	2981	92.87	90.49	0.27	0.42
5	A'	1705	1705	54.81	57.60	0.29	0.45
6	A'	1651	1651	89.42	15.59	0.56	0.72
7	A'	1497	1497	3.72	9.47	0.45	0.62
8	A'	1426	1426	6.84	18.36	0.44	0.61
9	A'	1337	1337	1.78	12.66	0.33	0.50
10	A'	1210	1210	30.70	12.67	0.63	0.78
11	A'	955	955	23.03	0.99	0.10	0.18
12	A'	576	576	6.52	7.26	0.38	0.55
13	A'	326	326	10.12	0.47	0.26	0.41
14	A"	1045	1045	22.64	0.50	0.75	0.86
15	A"	1029	1029	6.37	6.05	0.75	0.86
16	A"	1013	1013	40.50	1.82	0.75	0.86
17	A"	619	619	11.35	6.21	0.75	0.86
18	A"	178	178	5.24	1.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13613.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13613.1 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 B2PLYP/6-31G

A	B	C
1.59490	0.15181	0.13862

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.132	-0.747
C2	0.000	0.718
C3	1.209	1.311
O4	-1.227	-1.348
H5	0.819	-1.311
H6	-0.923	1.291
H7	1.327	2.389
H8	2.125	0.725

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4710	2.4564	1.2496	1.1049	2.1859	3.4584	2.6944
C2	1.4710		1.3470	2.4032	2.1879	1.0861	2.1336	2.1255
C3	2.4564	1.3470		3.6066	2.6508	2.1326	1.0841	1.0876
O4	1.2496	2.4032	3.6066		2.0460	2.6562	4.5264	3.9416
H5	1.1049	2.1879	2.6508	2.0460		3.1306	3.7343	2.4189
H6	2.1859	1.0861	2.1326	2.6562	3.1306		2.5039	3.1006
H7	3.4584	2.1336	1.0841	4.5264	3.7343	2.5039		1.8456
H8	2.6944	2.1255	1.0876	3.9416	2.4189	3.1006	1.8456

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.245	C1	C2	H6	116.672
C2	C1	O4	123.888	C2	C1	H5	115.552
C2	C3	H7	122.348	C2	C3	H8	121.261
C3	C2	H6	122.083	O4	C1	H5	120.559
H7	C3	H8	116.390

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.198
2	C	-0.108
3	C	-0.288
4	O	-0.405
5	H	0.121
6	H	0.169
7	H	0.159
8	H	0.153

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

	x	y	z	Total
	2.634	2.221	0.000	3.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.911	-3.003	-0.002
y	-3.003	-24.458	-0.002
z	-0.002	-0.002	-24.735

Traceless
	x	y	z
x	-0.314	-3.003	-0.002
y	-3.003	0.365	-0.002
z	-0.002	-0.002	-0.051

Polar
3z²-r²	-0.102
x²-y²	-0.453
xy	-3.003
xz	-0.002
yz	-0.002

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

	x	y	z
x	6.670	1.841	0.000
y	1.841	6.014	0.000
z	0.000	0.000	1.804

<r²> (average value of r²) Å²

<r²>	85.065
(<r²>)^1/2	9.223

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-191.589870
Energy at 298.15K
HF Energy	-191.453745
Nuclear repulsion energy	103.534525

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 B2PLYP/6-31G

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'	3289	3289	5.19	54.75	0.61	0.76
2	A'	3210	3210	12.08	120.82	0.22	0.37
3	A'	3188	3188	5.18	44.41	0.15	0.26
4	A'	3016	3016	128.51	144.14	0.31	0.48
5	A'	1707	1707	9.14	7.47	0.20	0.33
6	A'	1636	1636	99.95	46.76	0.33	0.50
7	A'	1489	1489	37.64	11.73	0.34	0.50
8	A'	1448	1448	4.73	11.89	0.43	0.60
9	A'	1356	1356	2.65	15.34	0.45	0.62
10	A'	1107	1107	6.06	5.03	0.75	0.86
11	A'	962	962	56.26	5.41	0.22	0.37
12	A'	695	695	9.90	1.36	0.71	0.83
13	A'	292	292	8.39	3.61	0.51	0.67
14	A"	1044	1044	40.33	2.64	0.75	0.86
15	A"	1037	1037	17.32	8.37	0.75	0.86
16	A"	1023	1023	2.54	0.65	0.75	0.86
17	A"	580	580	11.07	7.76	0.75	0.86
18	A"	191	191	8.68	0.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13635.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13635.0 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 B2PLYP/6-31G

A	B	C
0.74339	0.20525	0.16084

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.897	-0.273
C2	0.000	0.903
C3	1.341	0.775
O4	-0.501	-1.460
H5	-1.977	-0.055
H6	-0.476	1.881
H7	2.003	1.634
H8	1.796	-0.211

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4796	2.4714	1.2514	1.1015	2.1946	3.4711	2.6939
C2	1.4796		1.3469	2.4163	2.1971	1.0868	2.1322	2.1135
C3	2.4714	1.3469		2.8967	3.4201	2.1262	1.0842	1.0861
O4	1.2514	2.4163	2.8967		2.0377	3.3410	3.9805	2.6150
H5	1.1015	2.1971	3.4201	2.0377		2.4497	4.3237	3.7761
H6	2.1946	1.0868	2.1262	3.3410	2.4497		2.4913	3.0877
H7	3.4711	2.1322	1.0842	3.9805	4.3237	2.4913		1.8558
H8	2.6939	2.1135	1.0861	2.6150	3.7761	3.0877	1.8558

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.869	C1	C2	H6	116.717
C2	C1	O4	124.228	C2	C1	H5	115.913
C2	C3	H7	122.217	C2	C3	H8	120.236
C3	C2	H6	121.414	O4	C1	H5	119.859
H7	C3	H8	117.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.196
2	C	-0.138
3	C	-0.258
4	O	-0.401
5	H	0.122
6	H	0.149
7	H	0.152
8	H	0.178

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

	x	y	z	Total
	0.221	2.903	0.000	2.912
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.224	-0.739	-0.000
y	-0.739	-26.884	-0.002
z	-0.000	-0.002	-24.711

Traceless
	x	y	z
x	5.574	-0.739	-0.000
y	-0.739	-4.417	-0.002
z	-0.000	-0.002	-1.157

Polar
3z²-r²	-2.313
x²-y²	6.660
xy	-0.739
xz	-0.000
yz	-0.002

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

	x	y	z
x	6.657	0.472	0.000
y	0.472	5.547	0.000
z	0.000	0.000	1.801

<r²> (average value of r²) Å²

<r²>	76.215
(<r²>)^1/2	8.730

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP/6-31G

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: B2PLYP/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)