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 PBE1PBE/6-31G

	hartrees
Energy at 0K	-191.627841
Energy at 298.15K
HF Energy	-191.627841
Nuclear repulsion energy	102.539668

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 PBE1PBE/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'	3291	3146	7.36	66.56	0.52	0.68
2	A'	3234	3091	1.66	90.10	0.32	0.49
3	A'	3187	3046	4.60	68.71	0.10	0.19
4	A'	2987	2856	88.61	88.90	0.28	0.43
5	A'	1753	1675	158.82	89.05	0.34	0.50
6	A'	1707	1631	28.14	3.96	0.11	0.21
7	A'	1492	1427	8.94	10.07	0.48	0.64
8	A'	1425	1362	8.47	17.99	0.46	0.63
9	A'	1332	1273	2.33	10.66	0.33	0.50
10	A'	1214	1161	30.82	11.75	0.63	0.77
11	A'	957	915	22.70	1.16	0.11	0.21
12	A'	583	558	8.08	7.09	0.38	0.55
13	A'	324	310	9.87	0.66	0.30	0.46
14	A"	1059	1012	3.01	1.60	0.75	0.86
15	A"	1052	1005	26.57	5.48	0.75	0.86
16	A"	1027	981	50.86	1.71	0.75	0.86
17	A"	625	598	13.08	5.67	0.75	0.86
18	A"	184	175	4.99	1.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13715.9 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 13111.0 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 PBE1PBE/6-31G

A	B	C
1.60370	0.15376	0.14031

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.136	-0.742
C2	0.000	0.715
C3	1.207	1.298
O4	-1.221	-1.336
H5	0.815	-1.306
H6	-0.921	1.291
H7	1.331	2.376
H8	2.119	0.705

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4638	2.4428	1.2371	1.1058	2.1797	3.4457	2.6794
C2	1.4638		1.3403	2.3873	2.1796	1.0863	2.1280	2.1188
C3	2.4428	1.3403		3.5826	2.6337	2.1279	1.0844	1.0880
O4	1.2371	2.3873	3.5826		2.0368	2.6442	4.5044	3.9144
H5	1.1058	2.1796	2.6337	2.0368		3.1242	3.7177	2.3967
H6	2.1797	1.0863	2.1279	2.6442	3.1242		2.4996	3.0959
H7	3.4457	2.1280	1.0844	4.5044	3.7177	2.4996		1.8470
H8	2.6794	2.1188	1.0880	3.9144	2.3967	3.0959	1.8470

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.121	C1	C2	H6	116.680
C2	C1	O4	124.012	C2	C1	H5	115.326
C2	C3	H7	122.364	C2	C3	H8	121.167
C3	C2	H6	122.199	O4	C1	H5	120.662
H7	C3	H8	116.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.179
2	C	-0.137
3	C	-0.342
4	O	-0.412
5	H	0.144
6	H	0.200
7	H	0.188
8	H	0.182

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

	x	y	z	Total
	2.707	2.292	0.000	3.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.479	-3.014	0.000
y	-3.014	-23.986	0.000
z	0.000	0.000	-24.659

Traceless
	x	y	z
x	-0.157	-3.014	0.000
y	-3.014	0.583	0.000
z	0.000	0.000	-0.427

Polar
3z²-r²	-0.853
x²-y²	-0.493
xy	-3.014
xz	0.000
yz	0.000

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

	x	y	z
x	6.716	1.887	0.000
y	1.887	6.038	0.000
z	0.000	0.000	1.839

<r²> (average value of r²) Å²

<r²>	84.061
(<r²>)^1/2	9.168

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-191.625651
Energy at 298.15K
HF Energy	-191.625651
Nuclear repulsion energy	104.144922

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 PBE1PBE/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'	3300	3154	3.05	54.23	0.59	0.75
2	A'	3223	3081	10.29	112.15	0.24	0.39
3	A'	3195	3054	3.73	51.01	0.12	0.22
4	A'	3020	2887	123.96	141.83	0.32	0.48
5	A'	1752	1675	33.66	4.14	0.69	0.81
6	A'	1691	1616	113.75	61.17	0.28	0.43
7	A'	1475	1410	42.12	9.10	0.39	0.56
8	A'	1454	1390	4.90	10.89	0.50	0.67
9	A'	1352	1293	2.41	15.85	0.43	0.61
10	A'	1104	1056	6.53	4.60	0.75	0.86
11	A'	978	935	57.54	5.89	0.24	0.39
12	A'	701	670	10.56	1.09	0.74	0.85
13	A'	290	278	8.62	3.87	0.50	0.67
14	A"	1068	1021	1.10	9.89	0.75	0.86
15	A"	1052	1006	67.27	0.25	0.75	0.86
16	A"	1037	991	0.84	1.77	0.75	0.86
17	A"	585	559	12.95	6.93	0.75	0.86
18	A"	197	189	9.42	0.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13737.8 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 13132.0 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 PBE1PBE/6-31G

A	B	C
0.75048	0.20822	0.16300

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.891	-0.272
C2	0.000	0.899
C3	1.334	0.766
O4	-0.499	-1.447
H5	-1.972	-0.052
H6	-0.474	1.877
H7	2.000	1.622
H8	1.782	-0.224

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4718	2.4557	1.2389	1.1026	2.1892	3.4570	2.6737
C2	1.4718		1.3404	2.3986	2.1893	1.0868	2.1271	2.1059
C3	2.4557	1.3404		2.8739	3.4056	2.1216	1.0845	1.0867
O4	1.2389	2.3986	2.8739		2.0288	3.3242	3.9581	2.5882
H5	1.1026	2.1893	3.4056	2.0288		2.4423	4.3108	3.7577
H6	2.1892	1.0868	2.1216	3.3242	2.4423		2.4877	3.0823
H7	3.4570	2.1271	1.0845	3.9581	4.3108	2.4877		1.8584
H8	2.6737	2.1059	1.0867	2.5882	3.7577	3.0823	1.8584

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.611	C1	C2	H6	116.857
C2	C1	O4	124.244	C2	C1	H5	115.772
C2	C3	H7	122.261	C2	C3	H8	120.018
C3	C2	H6	121.532	O4	C1	H5	119.984
H7	C3	H8	117.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.176
2	C	-0.170
3	C	-0.309
4	O	-0.409
5	H	0.146
6	H	0.179
7	H	0.181
8	H	0.208

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

	x	y	z	Total
	0.290	2.973	0.000	2.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.715	-0.717	0.000
y	-0.717	-26.476	0.000
z	0.000	0.000	-24.632

Traceless
	x	y	z
x	5.839	-0.717	0.000
y	-0.717	-4.302	0.000
z	0.000	0.000	-1.536

Polar
3z²-r²	-3.073
x²-y²	6.761
xy	-0.717
xz	0.000
yz	0.000

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

	x	y	z
x	6.713	0.502	0.000
y	0.502	5.520	0.000
z	0.000	0.000	1.837

<r²> (average value of r²) Å²

<r²>	75.248
(<r²>)^1/2	8.675

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)