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 HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-189.237016
Energy at 298.15K
HF Energy	-189.237016
Nuclear repulsion energy	101.090554

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 HSEh1PBE/STO-3G

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'	3588	3169	0.96	36.72	0.69	0.82
2	A'	3500	3091	3.51	48.24	0.27	0.43
3	A'	3431	3030	24.26	32.06	0.13	0.23
4	A'	3231	2853	33.62	34.20	0.37	0.53
5	A'	1852	1635	41.91	52.81	0.23	0.37
6	A'	1825	1612	0.61	4.06	0.24	0.39
7	A'	1564	1381	8.20	14.03	0.43	0.61
8	A'	1474	1302	5.31	18.51	0.62	0.77
9	A'	1391	1228	0.08	7.82	0.56	0.72
10	A'	1212	1071	19.54	12.63	0.71	0.83
11	A'	970	857	18.97	0.21	0.06	0.11
12	A'	570	503	2.73	3.68	0.40	0.57
13	A'	318	281	3.59	0.39	0.36	0.53
14	A"	1121	990	9.28	0.00	0.75	0.86
15	A"	1030	909	16.16	0.63	0.75	0.86
16	A"	997	880	1.34	3.61	0.75	0.86
17	A"	621	548	6.67	3.00	0.75	0.86
18	A"	160	141	1.20	0.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14426.7 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12740.2 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 HSEh1PBE/STO-3G

A	B	C
1.57203	0.14844	0.13563

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.131	-0.766
C2	0.000	0.739
C3	1.195	1.339
O4	-1.217	-1.385
H5	0.863	-1.289
H6	-0.933	1.317
H7	1.306	2.429
H8	2.122	0.755

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5102	2.4878	1.2506	1.1237	2.2318	3.5028	2.7180
C2	1.5102		1.3371	2.4481	2.2042	1.0973	2.1357	2.1220
C3	2.4878	1.3371		3.6389	2.6495	2.1272	1.0951	1.0963
O4	1.2506	2.4481	3.6389		2.0829	2.7173	4.5730	3.9662
H5	1.1237	2.2042	2.6495	2.0829		3.1652	3.7444	2.4005
H6	2.2318	1.0973	2.1272	2.7173	3.1652		2.4990	3.1058
H7	3.5028	2.1357	1.0951	4.5730	3.7444	2.4990		1.8627
H8	2.7180	2.1220	1.0963	3.9662	2.4005	3.1058	1.8627

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.669	C1	C2	H6	116.832
C2	C1	O4	124.662	C2	C1	H5	112.793
C2	C3	H7	122.509	C2	C3	H8	121.074
C3	C2	H6	121.499	O4	C1	H5	122.544
H7	C3	H8	116.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	-0.098
3	C	-0.149
4	O	-0.165
5	H	0.063
6	H	0.093
7	H	0.093
8	H	0.089

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

	x	y	z	Total
	1.447	1.198	0.000	1.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.015	-1.796	0.000
y	-1.796	-21.924	0.000
z	0.000	0.000	-22.174

Traceless
	x	y	z
x	0.034	-1.796	0.000
y	-1.796	0.171	0.000
z	0.000	0.000	-0.205

Polar
3z²-r²	-0.410
x²-y²	-0.091
xy	-1.796
xz	0.000
yz	0.000

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

	x	y	z
x	4.060	1.376	0.000
y	1.376	3.760	0.000
z	0.000	0.000	0.734

<r²> (average value of r²) Å²

<r²>	84.882
(<r²>)^1/2	9.213

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-189.235728
Energy at 298.15K
HF Energy	-189.235728
Nuclear repulsion energy	102.764981

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 HSEh1PBE/STO-3G

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'	3591	3171	1.73	33.45	0.68	0.81
2	A'	3499	3090	1.87	51.00	0.27	0.43
3	A'	3431	3030	20.78	30.09	0.14	0.24
4	A'	3244	2865	43.50	59.66	0.36	0.53
5	A'	1871	1652	3.57	0.06	0.06	0.11
6	A'	1793	1583	40.15	39.66	0.24	0.39
7	A'	1545	1365	17.95	14.54	0.42	0.59
8	A'	1496	1322	12.35	9.82	0.71	0.83
9	A'	1398	1235	0.97	14.27	0.59	0.74
10	A'	1124	992	3.26	4.73	0.75	0.86
11	A'	976	862	34.21	2.73	0.26	0.41
12	A'	693	612	5.93	1.13	0.75	0.86
13	A'	254	225	2.10	2.20	0.50	0.67
14	A"	1116	985	9.56	0.03	0.75	0.86
15	A"	1037	916	14.25	0.81	0.75	0.86
16	A"	1001	884	0.57	4.45	0.75	0.86
17	A"	580	512	6.19	3.81	0.75	0.86
18	A"	184	162	2.89	0.45	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14415.9 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12730.7 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 HSEh1PBE/STO-3G

A	B	C
0.74184	0.20038	0.15776

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.901	-0.302
C2	0.000	0.915
C3	1.333	0.808
O4	-0.488	-1.483
H5	-1.995	-0.052
H6	-0.495	1.894
H7	1.996	1.679
H8	1.807	-0.181

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5142	2.4939	1.2513	1.1227	2.2329	3.5096	2.7108
C2	1.5142		1.3372	2.4475	2.2171	1.0969	2.1375	2.1139
C3	2.4939	1.3372		2.9263	3.4371	2.1266	1.0952	1.0967
O4	1.2513	2.4475	2.9263		2.0785	3.3770	4.0213	2.6390
H5	1.1227	2.2171	3.4371	2.0785		2.4565	4.3506	3.8047
H6	2.2329	1.0969	2.1266	3.3770	2.4565		2.5011	3.0997
H7	3.5096	2.1375	1.0952	4.0213	4.3506	2.5011		1.8695
H8	2.7108	2.1139	1.0967	2.6390	3.8047	3.0997	1.8695

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.888	C1	C2	H6	116.649
C2	C1	O4	124.240	C2	C1	H5	113.626
C2	C3	H7	122.681	C2	C3	H8	120.254
C3	C2	H6	121.463	O4	C1	H5	122.134
H7	C3	H8	117.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.073
2	C	-0.101
3	C	-0.146
4	O	-0.166
5	H	0.064
6	H	0.086
7	H	0.092
8	H	0.098

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

	x	y	z	Total
	0.049	1.595	0.000	1.596
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.561	-0.407	0.000
y	-0.407	-23.106	0.000
z	0.000	0.000	-22.169

Traceless
	x	y	z
x	3.076	-0.407	0.000
y	-0.407	-2.241	0.000
z	0.000	0.000	-0.835

Polar
3z²-r²	-1.670
x²-y²	3.545
xy	-0.407
xz	0.000
yz	0.000

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

	x	y	z
x	4.091	0.405	0.000
y	0.405	3.385	0.000
z	0.000	0.000	0.734

<r²> (average value of r²) Å²

<r²>	75.934
(<r²>)^1/2	8.714

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HSEh1PBE/STO-3G

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: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)