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	-191.706767
Energy at 298.15K
HF Energy	-191.521828
Nuclear repulsion energy	102.799038

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'	3285	3119	6.85	64.16	0.54	0.70
2	A'	3232	3068	1.89	90.69	0.31	0.48
3	A'	3192	3030	5.27	67.24	0.11	0.20
4	A'	2943	2793	101.87	84.51	0.28	0.44
5	A'	1786	1696	183.02	59.56	0.37	0.54
6	A'	1700	1614	2.64	13.71	0.17	0.29
7	A'	1487	1411	9.27	7.12	0.50	0.67
8	A'	1420	1348	4.61	21.15	0.43	0.60
9	A'	1320	1253	2.70	7.88	0.34	0.51
10	A'	1194	1133	35.79	12.68	0.63	0.77
11	A'	940	892	21.00	0.99	0.10	0.17
12	A'	575	545	5.51	5.37	0.35	0.52
13	A'	323	306	9.66	0.69	0.33	0.49
14	A"	1046	993	10.14	2.16	0.75	0.86
15	A"	1025	973	12.49	4.44	0.75	0.86
16	A"	992	941	32.62	0.41	0.75	0.86
17	A"	614	583	8.36	4.83	0.75	0.86
18	A"	171	162	4.18	1.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13622.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12930.0 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
1.59596	0.15451	0.14087

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	-0.148	-0.746
C2	0.000	0.721
C3	1.214	1.287
O4	-1.220	-1.326
H5	0.811	-1.308
H6	-0.915	1.305
H7	1.351	2.362
H8	2.114	0.679

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4736	2.4462	1.2194	1.1110	2.1892	3.4502	2.6731
C2	1.4736		1.3394	2.3827	2.1845	1.0857	2.1262	2.1148
C3	2.4462	1.3394		3.5708	2.6260	2.1290	1.0839	1.0867
O4	1.2194	2.3827	3.5708		2.0306	2.6484	4.4961	3.8907
H5	1.1110	2.1845	2.6260	2.0306		3.1311	3.7095	2.3764
H6	2.1892	1.0857	2.1290	2.6484	3.1311		2.5012	3.0936
H7	3.4502	2.1262	1.0839	4.4961	3.7095	2.5012		1.8480
H8	2.6731	2.1148	1.0867	3.8907	2.3764	3.0936	1.8480

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.759	C1	C2	H6	116.797
C2	C1	O4	124.178	C2	C1	H5	114.663
C2	C3	H7	122.316	C2	C3	H8	120.963
C3	C2	H6	122.444	O4	C1	H5	121.159
H7	C3	H8	116.721

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.225
2	C	-0.130
3	C	-0.334
4	O	-0.399
5	H	0.115
6	H	0.175
7	H	0.178
8	H	0.171

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

	x	y	z	Total
	2.387	2.040	0.000	3.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.175	-2.531	-0.002
y	-2.531	-23.821	-0.002
z	-0.002	-0.002	-24.453

Traceless
	x	y	z
x	-0.038	-2.531	-0.002
y	-2.531	0.493	-0.002
z	-0.002	-0.002	-0.455

Polar
3z²-r²	-0.910
x²-y²	-0.354
xy	-2.531
xz	-0.002
yz	-0.002

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

	x	y	z
x	6.593	1.651	0.000
y	1.651	6.038	0.000
z	0.000	0.000	2.045

<r²> (average value of r²) Å²

<r²>	83.660
(<r²>)^1/2	9.147

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-191.704305
Energy at 298.15K
HF Energy	-191.519232
Nuclear repulsion energy	104.415034

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'	3299	3131	2.97	51.71	0.66	0.79
2	A'	3219	3055	10.81	127.17	0.20	0.34
3	A'	3202	3040	5.45	37.48	0.22	0.36
4	A'	2975	2824	146.44	142.14	0.32	0.48
5	A'	1787	1696	75.55	9.11	0.52	0.68
6	A'	1690	1604	67.34	41.40	0.24	0.39
7	A'	1467	1392	40.45	9.13	0.58	0.73
8	A'	1455	1382	0.46	10.72	0.34	0.50
9	A'	1336	1268	2.29	15.04	0.44	0.61
10	A'	1086	1031	4.68	4.94	0.73	0.84
11	A'	953	905	59.85	4.34	0.20	0.34
12	A'	688	653	10.86	0.86	0.72	0.84
13	A'	293	278	7.18	2.90	0.47	0.64
14	A"	1037	985	14.89	8.10	0.75	0.86
15	A"	1036	983	21.10	1.62	0.75	0.86
16	A"	1000	949	11.82	0.55	0.75	0.86
17	A"	567	538	7.44	6.97	0.75	0.86
18	A"	183	174	7.32	0.87	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13635.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12943.0 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
0.75563	0.20877	0.16358

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	-0.891	-0.284
C2	0.000	0.902
C3	1.332	0.765
O4	-0.496	-1.439
H5	-1.977	-0.063
H6	-0.473	1.880
H7	1.999	1.620
H8	1.774	-0.225

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4831	2.4585	1.2208	1.1079	2.2037	3.4607	2.6661
C2	1.4831		1.3392	2.3928	2.1994	1.0865	2.1240	2.1021
C3	2.4585	1.3392		2.8641	3.4110	2.1215	1.0838	1.0849
O4	1.2208	2.3928	2.8641		2.0214	3.3189	3.9475	2.5747
H5	1.1079	2.1994	3.4110	2.0214		2.4564	4.3170	3.7546
H6	2.2037	1.0865	2.1215	3.3189	2.4564		2.4856	3.0794
H7	3.4607	2.1240	1.0838	3.9475	4.3170	2.4856		1.8588
H8	2.6661	2.1021	1.0849	2.5747	3.7546	3.0794	1.8588

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.088	C1	C2	H6	117.261
C2	C1	O4	124.203	C2	C1	H5	115.412
C2	C3	H7	122.120	C2	C3	H8	119.894
C3	C2	H6	121.651	O4	C1	H5	120.385
H7	C3	H8	117.986

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.218
2	C	-0.159
3	C	-0.305
4	O	-0.393
5	H	0.119
6	H	0.158
7	H	0.170
8	H	0.193

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

	x	y	z	Total
	0.231	2.610	0.000	2.620
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.140	-0.687	-0.001
y	-0.687	-25.856	-0.002
z	-0.001	-0.002	-24.430

Traceless
	x	y	z
x	5.003	-0.687	-0.001
y	-0.687	-3.571	-0.002
z	-0.001	-0.002	-1.432

Polar
3z²-r²	-2.863
x²-y²	5.716
xy	-0.687
xz	-0.001
yz	-0.002

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

	x	y	z
x	6.729	0.481	0.000
y	0.481	5.475	0.000
z	0.000	0.000	2.041

<r²> (average value of r²) Å²

<r²>	74.977
(<r²>)^1/2	8.659

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)