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/cc-pVDZ

	hartrees
Energy at 0K	-191.699007
Energy at 298.15K
HF Energy	-191.699007
Nuclear repulsion energy	102.990992

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/cc-pVDZ

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'	3268	3143	2.86	67.98	0.56	0.72
2	A'	3209	3086	1.21	110.91	0.30	0.47
3	A'	3161	3039	3.62	74.67	0.10	0.19
4	A'	2897	2786	101.51	105.53	0.28	0.44
5	A'	1837	1766	232.40	57.63	0.43	0.60
6	A'	1709	1643	2.33	32.62	0.20	0.34
7	A'	1433	1378	13.06	4.91	0.65	0.79
8	A'	1374	1321	7.53	20.53	0.45	0.62
9	A'	1281	1232	6.16	5.87	0.31	0.47
10	A'	1168	1123	31.49	10.38	0.58	0.73
11	A'	920	884	17.87	1.50	0.11	0.20
12	A'	574	552	6.58	5.22	0.33	0.50
13	A'	312	300	8.92	1.01	0.38	0.55
14	A"	1041	1001	3.85	2.58	0.75	0.86
15	A"	1027	987	12.68	3.16	0.75	0.86
16	A"	991	952	34.36	0.87	0.75	0.86
17	A"	612	588	8.59	3.19	0.75	0.86
18	A"	174	168	3.48	1.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13492.7 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12973.2 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 PBE1PBE/cc-pVDZ

A	B	C
1.59048	0.15540	0.14157

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.745
C2	0.000	0.719
C3	1.213	1.282
O4	-1.216	-1.320
H5	0.818	-1.309
H6	-0.922	1.307
H7	1.353	2.365
H8	2.116	0.662

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4724	2.4441	1.2086	1.1218	2.1923	3.4553	2.6692
C2	1.4724		1.3370	2.3738	2.1864	1.0938	2.1303	2.1164
C3	2.4441	1.3370		3.5590	2.6204	2.1352	1.0920	1.0951
O4	1.2086	2.3738	3.5590		2.0336	2.6434	4.4915	3.8763
H5	1.1218	2.1864	2.6204	2.0336		3.1417	3.7122	2.3596
H6	2.1923	1.0938	2.1352	2.6434	3.1417		2.5088	3.1056
H7	3.4553	2.1303	1.0920	4.4915	3.7122	2.5088		1.8660
H8	2.6692	2.1164	1.0951	3.8763	2.3596	3.1056	1.8660

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.834	C1	C2	H6	116.587
C2	C1	O4	124.317	C2	C1	H5	114.195
C2	C3	H7	122.255	C2	C3	H8	120.632
C3	C2	H6	122.579	O4	C1	H5	121.488
H7	C3	H8	117.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.179
2	C	-0.127
3	C	0.005
4	O	-0.212
5	H	-0.002
6	H	0.035
7	H	0.066
8	H	0.056

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

	x	y	z	Total
	2.281	1.969	0.000	3.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.004	-2.340	0.000
y	-2.340	-23.660	0.000
z	0.000	0.000	-24.564

Traceless
	x	y	z
x	0.108	-2.340	0.000
y	-2.340	0.624	0.000
z	0.000	0.000	-0.732

Polar
3z²-r²	-1.464
x²-y²	-0.344
xy	-2.340
xz	0.000
yz	0.000

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

	x	y	z
x	6.891	1.604	0.000
y	1.604	6.315	0.000
z	0.000	0.000	2.369

<r²> (average value of r²) Å²

<r²>	83.334
(<r²>)^1/2	9.129

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-191.696549
Energy at 298.15K
HF Energy	-191.696549
Nuclear repulsion energy	104.645385

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/cc-pVDZ

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'	3281	3155	0.64	58.39	0.64	0.78
2	A'	3200	3077	8.84	124.81	0.25	0.40
3	A'	3170	3048	3.52	60.43	0.12	0.22
4	A'	2929	2817	146.47	174.04	0.31	0.47
5	A'	1832	1762	118.87	13.32	0.57	0.73
6	A'	1700	1635	63.04	45.85	0.21	0.35
7	A'	1424	1369	24.63	9.58	0.63	0.77
8	A'	1401	1347	21.14	5.90	0.29	0.45
9	A'	1301	1251	2.78	16.29	0.42	0.59
10	A'	1060	1019	4.99	4.64	0.71	0.83
11	A'	952	915	58.45	4.49	0.19	0.32
12	A'	682	655	10.96	0.67	0.72	0.83
13	A'	287	276	7.04	3.16	0.45	0.62
14	A"	1043	1003	4.10	8.57	0.75	0.86
15	A"	1027	987	27.53	0.26	0.75	0.86
16	A"	1006	967	11.69	0.31	0.75	0.86
17	A"	564	542	8.38	5.51	0.75	0.86
18	A"	187	180	6.35	0.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13523.2 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 13002.5 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 PBE1PBE/cc-pVDZ

A	B	C
0.75764	0.21027	0.16459

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.287
C2	0.000	0.900
C3	1.330	0.760
O4	-0.494	-1.430
H5	-1.984	-0.060
H6	-0.474	1.886
H7	2.004	1.619
H8	1.763	-0.244

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4823	2.4528	1.2099	1.1187	2.2115	3.4637	2.6524
C2	1.4823		1.3370	2.3822	2.2039	1.0941	2.1289	2.1019
C3	2.4528	1.3370		2.8507	3.4136	2.1265	1.0919	1.0937
O4	1.2099	2.3822	2.8507		2.0243	3.3163	3.9422	2.5507
H5	1.1187	2.2039	3.4136	2.0243		2.4626	4.3267	3.7520
H6	2.2115	1.0941	2.1265	3.3163	2.4626		2.4924	3.0892
H7	3.4637	2.1289	1.0919	3.9422	4.3267	2.4924		1.8785
H8	2.6524	2.1019	1.0937	2.5507	3.7520	3.0892	1.8785

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.829	C1	C2	H6	117.477
C2	C1	O4	124.160	C2	C1	H5	115.129
C2	C3	H7	122.117	C2	C3	H8	119.365
C3	C2	H6	121.693	O4	C1	H5	120.711
H7	C3	H8	118.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.188
2	C	-0.178
3	C	0.038
4	O	-0.209
5	H	0.009
6	H	0.024
7	H	0.061
8	H	0.067

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

	x	y	z	Total
	0.248	2.495	0.000	2.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.160	-0.598	0.000
y	-0.598	-25.612	0.000
z	0.000	0.000	-24.541

Traceless
	x	y	z
x	4.917	-0.598	0.000
y	-0.598	-3.262	0.000
z	0.000	0.000	-1.654

Polar
3z²-r²	-3.309
x²-y²	5.453
xy	-0.598
xz	0.000
yz	0.000

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

	x	y	z
x	7.158	0.448	0.000
y	0.448	5.616	0.000
z	0.000	0.000	2.366

<r²> (average value of r²) Å²

<r²>	74.656
(<r²>)^1/2	8.640

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)