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/6-311G*

	hartrees
Energy at 0K	-191.728588
Energy at 298.15K
HF Energy	-191.728588
Nuclear repulsion energy	103.320172

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/6-311G*

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'	3251	3116	7.94	64.05	0.54	0.71
2	A'	3201	3068	2.65	103.34	0.34	0.51
3	A'	3155	3024	7.88	70.73	0.14	0.24
4	A'	2905	2784	111.34	105.70	0.29	0.45
5	A'	1829	1753	245.89	61.37	0.43	0.60
6	A'	1706	1635	2.45	32.07	0.19	0.32
7	A'	1464	1403	13.17	5.90	0.60	0.75
8	A'	1399	1341	8.27	19.49	0.44	0.61
9	A'	1303	1249	4.11	7.16	0.25	0.40
10	A'	1181	1132	35.27	11.30	0.53	0.69
11	A'	929	891	22.21	1.17	0.06	0.11
12	A'	577	553	6.39	5.46	0.34	0.50
13	A'	319	306	9.63	1.01	0.37	0.54
14	A"	1042	999	10.27	1.67	0.75	0.86
15	A"	1027	984	10.11	3.70	0.75	0.86
16	A"	993	952	49.32	1.10	0.75	0.86
17	A"	611	585	11.84	2.41	0.75	0.86
18	A"	172	165	3.78	1.38	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13531.4 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12969.9 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 PBE1PBE/6-311G*

A	B	C
1.60737	0.15604	0.14223

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.744
C2	0.000	0.718
C3	1.207	1.282
O4	-1.210	-1.320
H5	0.807	-1.310
H6	-0.916	1.303
H7	1.345	2.358
H8	2.109	0.673

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4701	2.4392	1.2046	1.1135	2.1850	3.4441	2.6680
C2	1.4701		1.3322	2.3698	2.1833	1.0868	2.1208	2.1094
C3	2.4392	1.3322		3.5507	2.6227	2.1234	1.0849	1.0879
O4	1.2046	2.3698	3.5507		2.0169	2.6387	4.4778	3.8709
H5	1.1135	2.1833	2.6227	2.0169		3.1303	3.7074	2.3725
H6	2.1850	1.0868	2.1234	2.6387	3.1303		2.4955	3.0899
H7	3.4441	2.1208	1.0849	4.4778	3.7074	2.4955		1.8496
H8	2.6680	2.1094	1.0879	3.8709	2.3725	3.0899	1.8496

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.938	C1	C2	H6	116.625
C2	C1	O4	124.456	C2	C1	H5	114.654
C2	C3	H7	122.340	C2	C3	H8	120.966
C3	C2	H6	122.437	O4	C1	H5	120.890
H7	C3	H8	116.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.106
2	C	-0.259
3	C	-0.419
4	O	-0.298
5	H	0.162
6	H	0.229
7	H	0.244
8	H	0.235

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

	x	y	z	Total
	2.416	2.055	0.000	3.172
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.141	-2.572	0.000
y	-2.572	-23.728	0.000
z	0.000	0.000	-24.946

Traceless
	x	y	z
x	0.195	-2.572	0.000
y	-2.572	0.816	0.000
z	0.000	0.000	-1.012

Polar
3z²-r²	-2.023
x²-y²	-0.414
xy	-2.572
xz	0.000
yz	0.000

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

	x	y	z
x	6.926	1.685	0.000
y	1.685	6.287	0.000
z	0.000	0.000	2.544

<r²> (average value of r²) Å²

<r²>	83.126
(<r²>)^1/2	9.117

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-191.725990
Energy at 298.15K
HF Energy	-191.725990
Nuclear repulsion energy	104.920052

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/6-311G*

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'	3264	3129	3.66	54.03	0.65	0.79
2	A'	3190	3058	12.59	124.94	0.26	0.41
3	A'	3166	3034	7.72	51.60	0.17	0.29
4	A'	2933	2811	159.81	170.52	0.32	0.48
5	A'	1830	1754	123.71	14.70	0.60	0.75
6	A'	1697	1627	68.53	47.06	0.20	0.33
7	A'	1444	1384	34.86	8.38	0.73	0.84
8	A'	1434	1374	14.11	7.64	0.25	0.40
9	A'	1321	1266	2.66	15.89	0.37	0.54
10	A'	1076	1031	5.73	4.32	0.68	0.81
11	A'	946	907	61.96	4.05	0.19	0.32
12	A'	690	661	11.14	0.81	0.71	0.83
13	A'	288	276	7.07	3.48	0.46	0.63
14	A"	1042	999	5.49	8.43	0.75	0.86
15	A"	1031	988	33.24	0.19	0.75	0.86
16	A"	1007	965	21.33	0.80	0.75	0.86
17	A"	562	538	11.88	4.08	0.75	0.86
18	A"	182	174	7.61	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13550.3 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12988.0 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/6-311G*

A	B	C
0.76831	0.20984	0.16482

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.884	-0.291
C2	0.000	0.896
C3	1.325	0.769
O4	-0.495	-1.432
H5	-1.973	-0.072
H6	-0.477	1.873
H7	1.989	1.627
H8	1.774	-0.220

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4806	2.4508	1.2053	1.1108	2.2024	3.4546	2.6595
C2	1.4806		1.3315	2.3801	2.1984	1.0875	2.1188	2.0964
C3	2.4508	1.3315		2.8556	3.4044	2.1145	1.0848	1.0861
O4	1.2053	2.3801	2.8556		2.0085	3.3051	3.9400	2.5720
H5	1.1108	2.1984	3.4044	2.0085		2.4544	4.3114	3.7506
H6	2.2024	1.0875	2.1145	3.3051	2.4544		2.4786	3.0748
H7	3.4546	2.1188	1.0848	3.9400	4.3114	2.4786		1.8598
H8	2.6595	2.0964	1.0861	2.5720	3.7506	3.0748	1.8598

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.174	C1	C2	H6	117.275
C2	C1	O4	124.460	C2	C1	H5	115.327
C2	C3	H7	122.196	C2	C3	H8	119.910
C3	C2	H6	121.551	O4	C1	H5	120.213
H7	C3	H8	117.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.101
2	C	-0.306
3	C	-0.370
4	O	-0.294
5	H	0.170
6	H	0.215
7	H	0.236
8	H	0.249

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

	x	y	z	Total
	0.249	2.646	0.000	2.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.010	-0.618	0.000
y	-0.618	-25.856	0.000
z	0.000	0.000	-24.919

Traceless
	x	y	z
x	5.377	-0.618	0.000
y	-0.618	-3.391	0.000
z	0.000	0.000	-1.986

Polar
3z²-r²	-3.972
x²-y²	5.846
xy	-0.618
xz	0.000
yz	0.000

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

	x	y	z
x	7.112	0.455	0.000
y	0.455	5.638	0.000
z	0.000	0.000	2.532

<r²> (average value of r²) Å²

<r²>	74.637
(<r²>)^1/2	8.639

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)