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/6-311G**

	hartrees
Energy at 0K	-191.778030
Energy at 298.15K
HF Energy	-191.574544
Nuclear repulsion energy	103.000979

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/6-311G**

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'	3253	3253	6.44	67.20	0.55	0.71
2	A'	3200	3200	1.90	103.06	0.33	0.50
3	A'	3156	3156	5.53	76.76	0.13	0.23
4	A'	2903	2903	107.55	110.78	0.28	0.44
5	A'	1768	1768	198.73	58.68	0.42	0.60
6	A'	1676	1676	2.55	19.49	0.16	0.28
7	A'	1462	1462	11.10	5.99	0.59	0.75
8	A'	1397	1397	5.65	20.13	0.41	0.58
9	A'	1300	1300	3.50	7.82	0.25	0.40
10	A'	1174	1174	35.95	11.70	0.54	0.71
11	A'	925	925	21.79	1.05	0.05	0.10
12	A'	573	573	5.34	5.62	0.33	0.50
13	A'	320	320	9.74	0.81	0.35	0.52
14	A"	1042	1042	10.18	1.48	0.75	0.86
15	A"	1025	1025	13.87	3.34	0.75	0.86
16	A"	988	988	37.32	1.09	0.75	0.86
17	A"	612	612	10.58	2.43	0.75	0.86
18	A"	170	170	3.99	1.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13471.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13471.2 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/6-311G**

A	B	C
1.60004	0.15498	0.14130

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.149	-0.747
C2	0.000	0.720
C3	1.211	1.287
O4	-1.215	-1.324
H5	0.810	-1.307
H6	-0.915	1.303
H7	1.346	2.361
H8	2.109	0.677

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4755	2.4473	1.2118	1.1111	2.1884	3.4494	2.6705
C2	1.4755		1.3371	2.3784	2.1839	1.0846	2.1220	2.1099
C3	2.4473	1.3371		3.5642	2.6251	2.1265	1.0826	1.0856
O4	1.2118	2.3784	3.5642		2.0255	2.6437	4.4876	3.8804
H5	1.1111	2.1839	2.6251	2.0255		3.1288	3.7073	2.3719
H6	2.1884	1.0846	2.1265	2.6437	3.1288		2.4966	3.0886
H7	3.4494	2.1220	1.0826	4.4876	3.7073	2.4966		1.8489
H8	2.6705	2.1099	1.0856	3.8804	2.3719	3.0886	1.8489

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.868	C1	C2	H6	116.647
C2	C1	O4	124.224	C2	C1	H5	114.457
C2	C3	H7	122.209	C2	C3	H8	120.772
C3	C2	H6	122.485	O4	C1	H5	121.319
H7	C3	H8	117.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.194
2	C	-0.181
3	C	-0.164
4	O	-0.283
5	H	0.063
6	H	0.121
7	H	0.130
8	H	0.119

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

	x	y	z	Total
	2.352	1.967	0.000	3.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.510	-2.553	-0.004
y	-2.553	-24.126	-0.004
z	-0.004	-0.004	-24.911

Traceless
	x	y	z
x	0.009	-2.553	-0.004
y	-2.553	0.584	-0.004
z	-0.004	-0.004	-0.593

Polar
3z²-r²	-1.186
x²-y²	-0.383
xy	-2.553
xz	-0.004
yz	-0.004

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

	x	y	z
x	6.937	1.651	0.000
y	1.651	6.287	0.000
z	0.000	0.000	2.607

<r²> (average value of r²) Å²

<r²>	83.682
(<r²>)^1/2	9.148

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-191.775583
Energy at 298.15K
HF Energy	-191.571965
Nuclear repulsion energy	104.577131

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/6-311G**

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	3265	2.77	56.58	0.64	0.78
2	A'	3188	3188	11.41	128.24	0.26	0.41
3	A'	3165	3165	5.07	55.34	0.16	0.28
4	A'	2935	2935	152.97	179.32	0.31	0.47
5	A'	1769	1769	89.06	10.65	0.64	0.78
6	A'	1666	1666	65.58	43.11	0.21	0.34
7	A'	1443	1443	43.49	7.80	0.68	0.81
8	A'	1435	1435	0.63	9.57	0.27	0.43
9	A'	1318	1318	2.63	15.87	0.37	0.54
10	A'	1073	1073	4.66	4.48	0.69	0.81
11	A'	937	937	61.46	3.83	0.18	0.30
12	A'	686	686	10.50	0.92	0.68	0.81
13	A'	291	291	7.01	3.37	0.46	0.63
14	A"	1038	1038	6.83	7.47	0.75	0.86
15	A"	1030	1030	30.39	0.20	0.75	0.86
16	A"	1000	1000	15.78	0.97	0.75	0.86
17	A"	565	565	10.64	4.09	0.75	0.86
18	A"	181	181	7.10	0.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13491.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13491.5 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/6-311G**

A	B	C
0.76196	0.20853	0.16372

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.291
C2	0.000	0.900
C3	1.330	0.771
O4	-0.495	-1.438
H5	-1.975	-0.069
H6	-0.476	1.875
H7	1.990	1.629
H8	1.774	-0.218

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4862	2.4606	1.2130	1.1079	2.2051	3.4608	2.6649
C2	1.4862		1.3368	2.3896	2.1997	1.0853	2.1195	2.0974
C3	2.4606	1.3368		2.8653	3.4103	2.1175	1.0826	1.0840
O4	1.2130	2.3896	2.8653		2.0160	3.3131	3.9474	2.5764
H5	1.1079	2.1997	3.4103	2.0160		2.4548	4.3133	3.7524
H6	2.2051	1.0853	2.1175	3.3131	2.4548		2.4785	3.0738
H7	3.4608	2.1195	1.0826	3.9474	4.3133	2.4785		1.8599
H8	2.6649	2.0974	1.0840	2.5764	3.7524	3.0738	1.8599

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.211	C1	C2	H6	117.222
C2	C1	O4	124.266	C2	C1	H5	115.206
C2	C3	H7	121.991	C2	C3	H8	119.726
C3	C2	H6	121.567	O4	C1	H5	120.528
H7	C3	H8	118.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.194
2	C	-0.225
3	C	-0.127
4	O	-0.282
5	H	0.074
6	H	0.109
7	H	0.123
8	H	0.134

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

	x	y	z	Total
	0.178	2.562	0.000	2.569
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.453	-0.635	-0.002
y	-0.635	-26.197	-0.004
z	-0.002	-0.004	-24.888

Traceless
	x	y	z
x	5.089	-0.635	-0.002
y	-0.635	-3.527	-0.004
z	-0.002	-0.004	-1.562

Polar
3z²-r²	-3.124
x²-y²	5.744
xy	-0.635
xz	-0.002
yz	-0.004

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

	x	y	z
x	7.104	0.421	0.000
y	0.421	5.685	0.000
z	0.000	0.000	2.594

<r²> (average value of r²) Å²

<r²>	75.149
(<r²>)^1/2	8.669

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)