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 HF/CEP-31G*

	hartrees
Energy at 0K	-34.451315
Energy at 298.15K
HF Energy	-34.451315
Nuclear repulsion energy	55.226138

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 HF/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'	3435	3084	23.51	61.86	0.58	0.73
2	A'	3402	3055	2.03	92.15	0.45	0.62
3	A'	3346	3005	16.73	68.96	0.24	0.39
4	A'	3196	2870	95.36	64.55	0.34	0.51
5	A'	1990	1787	412.17	119.57	0.31	0.47
6	A'	1834	1647	3.40	61.64	0.18	0.30
7	A'	1578	1417	8.30	7.87	0.51	0.68
8	A'	1501	1348	8.95	29.89	0.41	0.58
9	A'	1399	1257	1.45	11.86	0.25	0.40
10	A'	1264	1135	51.14	16.75	0.68	0.81
11	A'	980	880	20.35	1.08	0.20	0.33
12	A'	600	539	8.82	5.26	0.34	0.51
13	A'	345	310	14.12	1.73	0.62	0.77
14	A"	1134	1018	0.32	9.93	0.75	0.86
15	A"	1128	1013	35.79	1.59	0.75	0.86
16	A"	1112	999	46.79	5.04	0.75	0.86
17	A"	667	599	12.74	3.24	0.75	0.86
18	A"	185	166	8.49	1.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14547.9 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 13064.0 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 HF/CEP-31G*

A	B	C
1.57672	0.15404	0.14033

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.162	-0.755
C2	0.000	0.731
C3	1.232	1.277
O4	-1.225	-1.316
H5	0.778	-1.328
H6	-0.901	1.327
H7	1.379	2.349
H8	2.123	0.662

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4951	2.4641	1.2020	1.1002	2.2093	3.4653	2.6884
C2	1.4951		1.3475	2.3856	2.2009	1.0802	2.1256	2.1242
C3	2.4641	1.3475		3.5720	2.6438	2.1339	1.0821	1.0827
O4	1.2020	2.3856	3.5720		2.0028	2.6623	4.4956	3.8884
H5	1.1002	2.2009	2.6438	2.0028		3.1409	3.7254	2.4015
H6	2.2093	1.0802	2.1339	2.6623	3.1409		2.4988	3.0965
H7	3.4653	2.1256	1.0821	4.4956	3.7254	2.4988		1.8440
H8	2.6884	2.1242	1.0827	3.8884	2.4015	3.0965	1.8440

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.095	C1	C2	H6	117.245
C2	C1	O4	124.015	C2	C1	H5	115.147
C2	C3	H7	121.685	C2	C3	H8	121.492
C3	C2	H6	122.659	O4	C1	H5	120.838
H7	C3	H8	116.823

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.286
2	C	0.199
3	C	-0.602
4	O	-0.185
5	H	0.160
6	H	0.302
7	H	0.197
8	H	0.216

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

	x	y	z	Total
	3.026	2.169	0.000	3.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.598	-3.385	0.000
y	-3.385	-24.152	0.000
z	0.000	0.000	-25.197

Traceless
	x	y	z
x	0.076	-3.385	0.000
y	-3.385	0.746	0.000
z	0.000	0.000	-0.822

Polar
3z²-r²	-1.645
x²-y²	-0.447
xy	-3.385
xz	0.000
yz	0.000

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

	x	y	z
x	6.918	2.052	0.000
y	2.052	5.596	0.000
z	0.000	0.000	2.638

<r²> (average value of r²) Å²

<r²>	69.209
(<r²>)^1/2	8.319

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-34.447924
Energy at 298.15K
HF Energy	-34.447924
Nuclear repulsion energy	56.001735

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 HF/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'	3452	3100	11.08	50.57	0.70	0.82
2	A'	3387	3041	20.40	114.87	0.34	0.51
3	A'	3354	3012	18.87	52.06	0.25	0.40
4	A'	3202	2875	156.25	121.30	0.31	0.48
5	A'	1978	1776	249.04	22.69	0.39	0.56
6	A'	1837	1650	69.33	79.71	0.18	0.30
7	A'	1551	1392	51.04	10.28	0.58	0.73
8	A'	1533	1376	2.02	10.11	0.29	0.45
9	A'	1414	1270	2.27	20.89	0.35	0.52
10	A'	1141	1024	5.36	5.73	0.75	0.86
11	A'	999	897	69.03	6.81	0.22	0.37
12	A'	723	649	23.10	2.30	0.74	0.85
13	A'	301	271	7.76	5.04	0.55	0.71
14	A"	1153	1035	10.95	11.84	0.75	0.86
15	A"	1137	1021	58.66	4.70	0.75	0.86
16	A"	1106	994	6.92	2.81	0.75	0.86
17	A"	618	555	16.32	2.67	0.75	0.86
18	A"	175	157	13.63	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14528.9 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 13047.0 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 HF/CEP-31G*

A	B	C
0.76285	0.20555	0.16192

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.894	-0.302
C2	0.000	0.906
C3	1.342	0.776
O4	-0.504	-1.440
H5	-1.973	-0.088
H6	-0.476	1.877
H7	1.991	1.642
H8	1.801	-0.202

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5028	2.4820	1.2031	1.1003	2.2187	3.4786	2.6969
C2	1.5028		1.3482	2.3996	2.2098	1.0812	2.1224	2.1146
C3	2.4820	1.3482		2.8838	3.4260	2.1251	1.0823	1.0803
O4	1.2031	2.3996	2.8838		1.9966	3.3171	3.9651	2.6163
H5	1.1003	2.2098	3.4260	1.9966		2.4710	4.3253	3.7761
H6	2.2187	1.0812	2.1251	3.3171	2.4710		2.4775	3.0831
H7	3.4786	2.1224	1.0823	3.9651	4.3253	2.4775		1.8538
H8	2.6969	2.1146	1.0803	2.6163	3.7761	3.0831	1.8538

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.958	C1	C2	H6	117.399
C2	C1	O4	124.576	C2	C1	H5	115.310
C2	C3	H7	121.289	C2	C3	H8	120.700
C3	C2	H6	121.643	O4	C1	H5	120.115
H7	C3	H8	118.011

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.149
2	C	0.006
3	C	-0.507
4	O	-0.196
5	H	0.141
6	H	0.272
7	H	0.189
8	H	0.244

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

	x	y	z	Total
	0.120	3.113	0.000	3.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.093	-0.905	0.000
y	-0.905	-26.912	0.000
z	0.000	0.000	-25.150

Traceless
	x	y	z
x	6.938	-0.905	0.000
y	-0.905	-4.790	0.000
z	0.000	0.000	-2.147

Polar
3z²-r²	-4.295
x²-y²	7.819
xy	-0.905
xz	0.000
yz	0.000

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

	x	y	z
x	6.842	0.443	0.000
y	0.443	5.021	0.000
z	0.000	0.000	2.536

<r²> (average value of r²) Å²

<r²>	62.829
(<r²>)^1/2	7.926

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HF/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: HF/CEP-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)