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 wB97X-D/CEP-31G

	hartrees
Energy at 0K	-35.238493
Energy at 298.15K
HF Energy	-35.238493
Nuclear repulsion energy	54.336782

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 wB97X-D/CEP-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'	3283	3283	29.77	76.63	0.54	0.70
2	A'	3232	3232	3.57	83.09	0.42	0.59
3	A'	3175	3175	23.41	90.06	0.20	0.33
4	A'	3006	3006	102.64	80.43	0.33	0.49
5	A'	1731	1731	108.64	160.25	0.25	0.40
6	A'	1669	1669	118.03	7.38	0.66	0.80
7	A'	1477	1477	8.52	10.84	0.52	0.69
8	A'	1404	1404	9.41	27.40	0.40	0.57
9	A'	1320	1320	1.41	13.40	0.28	0.44
10	A'	1205	1205	35.29	18.35	0.67	0.81
11	A'	939	939	26.26	1.19	0.23	0.37
12	A'	566	566	8.18	7.87	0.40	0.57
13	A'	324	324	12.58	1.57	0.60	0.75
14	A"	1078	1078	1.40	10.79	0.75	0.86
15	A"	1055	1055	109.52	2.83	0.75	0.86
16	A"	1016	1016	3.36	0.74	0.75	0.86
17	A"	629	629	16.87	2.84	0.75	0.86
18	A"	181	181	7.13	1.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13645.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13645.4 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 wB97X-D/CEP-31G

A	B	C
1.54319	0.14957	0.13635

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.146	-0.754
C2	0.000	0.734
C3	1.243	1.300
O4	-1.250	-1.343
H5	0.801	-1.334
H6	-0.917	1.324
H7	1.378	2.384
H8	2.150	0.689

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4944	2.4792	1.2513	1.1110	2.2168	3.4879	2.7113
C2	1.4944		1.3661	2.4233	2.2179	1.0911	2.1499	2.1506
C3	2.4792	1.3661		3.6329	2.6712	2.1604	1.0923	1.0938
O4	1.2513	2.4233	3.6329		2.0511	2.6879	4.5597	3.9605
H5	1.1110	2.2179	2.6712	2.0511		3.1660	3.7628	2.4316
H6	2.2168	1.0911	2.1604	2.6879	3.1660		2.5277	3.1325
H7	3.4879	2.1499	1.0923	4.5597	3.7628	2.5277		1.8628
H8	2.7113	2.1506	1.0938	3.9605	2.4316	3.1325	1.8628

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.090	C1	C2	H6	117.201
C2	C1	O4	123.675	C2	C1	H5	115.923
C2	C3	H7	121.578	C2	C3	H8	121.529
C3	C2	H6	122.709	O4	C1	H5	120.401
H7	C3	H8	116.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	C	0.234
3	C	-0.613
4	O	-0.117
5	H	0.184
6	H	0.307
7	H	0.198
8	H	0.225

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

	x	y	z	Total
	3.165	2.367	0.000	3.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.759	-3.751	0.000
y	-3.751	-24.048	0.000
z	0.000	0.000	-25.018

Traceless
	x	y	z
x	-0.226	-3.751	0.000
y	-3.751	0.841	0.000
z	0.000	0.000	-0.615

Polar
3z²-r²	-1.229
x²-y²	-0.711
xy	-3.751
xz	0.000
yz	0.000

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

	x	y	z
x	7.247	2.418	0.000
y	2.418	6.043	0.000
z	0.000	0.000	2.413

<r²> (average value of r²) Å²

<r²>	70.705
(<r²>)^1/2	8.409

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-35.236527
Energy at 298.15K
HF Energy	-35.236527
Nuclear repulsion energy	55.144553

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 wB97X-D/CEP-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'	3295	3295	17.63	61.08	0.59	0.74
2	A'	3225	3225	20.69	104.74	0.33	0.50
3	A'	3185	3185	20.71	80.72	0.18	0.31
4	A'	3031	3031	156.83	140.34	0.30	0.46
5	A'	1717	1717	13.92	23.88	0.25	0.40
6	A'	1669	1669	161.66	78.43	0.25	0.40
7	A'	1457	1457	50.34	12.14	0.41	0.58
8	A'	1424	1424	4.90	12.62	0.34	0.50
9	A'	1336	1336	2.13	16.36	0.40	0.58
10	A'	1086	1086	5.29	6.32	0.73	0.85
11	A'	955	955	60.62	7.51	0.28	0.43
12	A'	685	685	13.60	3.58	0.75	0.86
13	A'	285	285	8.27	6.40	0.52	0.69
14	A"	1084	1084	5.69	14.54	0.75	0.86
15	A"	1063	1063	87.59	0.36	0.75	0.86
16	A"	1022	1022	4.38	1.55	0.75	0.86
17	A"	591	591	22.52	2.30	0.75	0.86
18	A"	198	198	13.55	0.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13653.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13653.9 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 wB97X-D/CEP-31G

A	B	C
0.72640	0.20235	0.15826

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.907	-0.276
C2	0.000	0.919
C3	1.359	0.769
O4	-0.510	-1.465
H5	-1.996	-0.061
H6	-0.471	1.905
H7	2.029	1.632
H8	1.804	-0.228

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5007	2.4955	1.2535	1.1099	2.2240	3.5013	2.7110
C2	1.5007		1.3672	2.4382	2.2237	1.0918	2.1501	2.1377
C3	2.4955	1.3672		2.9126	3.4561	2.1532	1.0922	1.0920
O4	1.2535	2.4382	2.9126		2.0444	3.3698	4.0042	2.6230
H5	1.1099	2.2237	3.4561	2.0444		2.4882	4.3661	3.8031
H6	2.2240	1.0918	2.1532	3.3698	2.4882		2.5139	3.1177
H7	3.5013	2.1501	1.0922	4.0042	4.3661	2.5139		1.8738
H8	2.7110	2.1377	1.0920	2.6230	3.8031	3.1177	1.8738

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.880	C1	C2	H6	117.285
C2	C1	O4	124.328	C2	C1	H5	116.019
C2	C3	H7	121.506	C2	C3	H8	120.332
C3	C2	H6	121.836	O4	C1	H5	119.653
H7	C3	H8	118.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.293
2	C	0.080
3	C	-0.542
4	O	-0.118
5	H	0.154
6	H	0.275
7	H	0.190
8	H	0.253

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

	x	y	z	Total
	0.180	3.353	0.000	3.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.884	-0.926	0.000
y	-0.926	-27.026	0.000
z	0.000	0.000	-24.965

Traceless
	x	y	z
x	7.111	-0.926	0.000
y	-0.926	-5.101	0.000
z	0.000	0.000	-2.010

Polar
3z²-r²	-4.020
x²-y²	8.142
xy	-0.926
xz	0.000
yz	0.000

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

	x	y	z
x	7.018	0.602	0.000
y	0.602	5.442	0.000
z	0.000	0.000	2.318

<r²> (average value of r²) Å²

<r²>	63.841
(<r²>)^1/2	7.990

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: wB97X-D/CEP-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: wB97X-D/CEP-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)