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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-191.722312
Energy at 298.15K
HF Energy	-191.722312
Nuclear repulsion energy	102.482117

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 PBEPBE/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'	3157	3125	9.85	71.21	0.54	0.70
2	A'	3103	3071	4.27	114.34	0.34	0.50
3	A'	3063	3031	9.80	76.59	0.13	0.23
4	A'	2770	2741	132.88	120.35	0.30	0.46
5	A'	1729	1711	207.05	53.01	0.46	0.63
6	A'	1635	1618	2.73	25.52	0.19	0.32
7	A'	1414	1400	12.10	6.03	0.60	0.75
8	A'	1350	1336	6.81	19.23	0.45	0.62
9	A'	1261	1248	4.21	6.87	0.24	0.39
10	A'	1140	1128	31.76	10.00	0.51	0.68
11	A'	898	889	21.70	1.59	0.09	0.16
12	A'	558	552	5.40	6.46	0.35	0.51
13	A'	309	305	8.32	1.14	0.36	0.53
14	A"	1004	994	14.19	1.06	0.75	0.86
15	A"	981	971	8.49	4.09	0.75	0.86
16	A"	943	933	41.16	0.64	0.75	0.86
17	A"	589	583	10.16	2.04	0.75	0.86
18	A"	167	166	2.68	1.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13035.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12900.1 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 PBEPBE/6-311G*

A	B	C
1.59015	0.15348	0.13997

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.747
C2	0.000	0.721
C3	1.214	1.295
O4	-1.219	-1.333
H5	0.822	-1.313
H6	-0.925	1.306
H7	1.350	2.379
H8	2.125	0.685

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4756	2.4563	1.2188	1.1252	2.1949	3.4679	2.6889
C2	1.4756		1.3432	2.3885	2.1937	1.0950	2.1386	2.1251
C3	2.4563	1.3432		3.5819	2.6375	2.1395	1.0924	1.0957
O4	1.2188	2.3885	3.5819		2.0413	2.6560	4.5148	3.9061
H5	1.1252	2.1937	2.6375	2.0413		3.1488	3.7297	2.3858
H6	2.1949	1.0950	2.1395	2.6560	3.1488		2.5157	3.1126
H7	3.4679	2.1386	1.0924	4.5148	3.7297	2.5157		1.8621
H8	2.6889	2.1251	1.0957	3.9061	2.3858	3.1126	1.8621

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.170	C1	C2	H6	116.481
C2	C1	O4	124.595	C2	C1	H5	114.337
C2	C3	H7	122.474	C2	C3	H8	120.887
C3	C2	H6	122.349	O4	C1	H5	121.068
H7	C3	H8	116.639

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.070
2	C	-0.215
3	C	-0.401
4	O	-0.261
5	H	0.144
6	H	0.209
7	H	0.230
8	H	0.222

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

	x	y	z	Total
	2.263	2.052	0.000	3.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.269	-2.354	0.000
y	-2.354	-23.854	0.000
z	0.000	0.000	-25.013

Traceless
	x	y	z
x	0.165	-2.354	0.000
y	-2.354	0.787	0.000
z	0.000	0.000	-0.952

Polar
3z²-r²	-1.904
x²-y²	-0.415
xy	-2.354
xz	0.000
yz	0.000

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

	x	y	z
x	7.149	1.696	0.000
y	1.696	6.710	0.000
z	0.000	0.000	2.582

<r²> (average value of r²) Å²

<r²>	84.281
(<r²>)^1/2	9.180

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-191.719654
Energy at 298.15K
HF Energy	-191.719654
Nuclear repulsion energy	104.026084

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 PBEPBE/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'	3170	3137	5.05	58.91	0.64	0.78
2	A'	3091	3059	14.65	148.38	0.24	0.39
3	A'	3073	3041	10.45	46.96	0.20	0.34
4	A'	2807	2778	183.64	192.85	0.32	0.49
5	A'	1734	1716	92.17	11.66	0.67	0.80
6	A'	1619	1602	73.01	44.81	0.22	0.37
7	A'	1393	1379	37.35	8.14	0.75	0.86
8	A'	1384	1369	6.27	8.35	0.26	0.41
9	A'	1279	1266	3.02	15.30	0.38	0.55
10	A'	1042	1031	5.38	4.84	0.66	0.80
11	A'	912	903	57.41	4.67	0.19	0.32
12	A'	666	659	7.90	0.72	0.73	0.84
13	A'	279	276	6.68	3.58	0.45	0.62
14	A"	996	986	23.27	4.21	0.75	0.86
15	A"	992	982	9.26	3.87	0.75	0.86
16	A"	953	943	21.36	0.58	0.75	0.86
17	A"	537	531	10.46	4.84	0.75	0.86
18	A"	187	185	6.23	0.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13056.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12920.9 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 PBEPBE/6-311G*

A	B	C
0.75614	0.20621	0.16202

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.890	-0.290
C2	0.000	0.901
C3	1.337	0.777
O4	-0.501	-1.446
H5	-1.988	-0.063
H6	-0.482	1.885
H7	2.003	1.643
H8	1.790	-0.219

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4869	2.4695	1.2200	1.1214	2.2129	3.4791	2.6806
C2	1.4869		1.3429	2.4001	2.2094	1.0959	2.1357	2.1114
C3	2.4695	1.3429		2.8843	3.4296	2.1305	1.0924	1.0940
O4	1.2200	2.4001	2.8843		2.0315	3.3313	3.9762	2.5982
H5	1.1214	2.2094	3.4296	2.0315		2.4619	4.3401	3.7810
H6	2.2129	1.0959	2.1305	3.3313	2.4619		2.4969	3.0968
H7	3.4791	2.1357	1.0924	3.9762	4.3401	2.4969		1.8744
H8	2.6806	2.1114	1.0940	2.5982	3.7810	3.0968	1.8744

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.460	C1	C2	H6	117.117
C2	C1	O4	124.618	C2	C1	H5	115.075
C2	C3	H7	122.231	C2	C3	H8	119.741
C3	C2	H6	121.424	O4	C1	H5	120.308
H7	C3	H8	118.027

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.061
2	C	-0.256
3	C	-0.356
4	O	-0.256
5	H	0.154
6	H	0.198
7	H	0.223
8	H	0.232

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

	x	y	z	Total
	0.324	2.555	0.000	2.576
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.480	-0.551	0.000
y	-0.551	-25.808	0.000
z	0.000	0.000	-24.988

Traceless
	x	y	z
x	4.919	-0.551	0.000
y	-0.551	-3.074	0.000
z	0.000	0.000	-1.845

Polar
3z²-r²	-3.689
x²-y²	5.328
xy	-0.551
xz	0.000
yz	0.000

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

	x	y	z
x	7.456	0.536	0.000
y	0.536	5.980	0.000
z	0.000	0.000	2.572

<r²> (average value of r²) Å²

<r²>	75.757
(<r²>)^1/2	8.704

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)