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/6-311G**

	hartrees
Energy at 0K	-191.752518
Energy at 298.15K
HF Energy	-191.752518
Nuclear repulsion energy	103.351202

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/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'	3247	3118	4.97	66.94	0.54	0.70
2	A'	3195	3068	1.73	106.03	0.33	0.50
3	A'	3149	3024	5.41	75.33	0.13	0.23
4	A'	2890	2776	104.78	109.74	0.29	0.44
5	A'	1821	1749	242.83	59.92	0.44	0.61
6	A'	1698	1630	2.60	33.94	0.20	0.33
7	A'	1451	1393	13.94	5.90	0.62	0.76
8	A'	1388	1333	7.83	19.33	0.42	0.59
9	A'	1293	1242	4.58	6.78	0.25	0.40
10	A'	1173	1126	35.52	11.13	0.53	0.70
11	A'	923	887	21.16	1.22	0.06	0.12
12	A'	576	553	6.41	5.49	0.33	0.50
13	A'	317	305	9.71	1.03	0.38	0.55
14	A"	1044	1003	8.41	1.73	0.75	0.86
15	A"	1032	992	8.31	3.41	0.75	0.86
16	A"	1000	960	48.37	0.97	0.75	0.86
17	A"	615	590	11.27	2.18	0.75	0.86
18	A"	173	166	3.95	1.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13491.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 12957.3 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/6-311G**

A	B	C
1.60544	0.15625	0.14239

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.743
C2	0.000	0.719
C3	1.209	1.279
O4	-1.211	-1.318
H5	0.809	-1.305
H6	-0.915	1.304
H7	1.350	2.354
H8	2.105	0.663

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4699	2.4371	1.2048	1.1135	2.1845	3.4418	2.6598
C2	1.4699		1.3320	2.3693	2.1796	1.0861	2.1200	2.1061
C3	2.4371	1.3320		3.5490	2.6142	2.1240	1.0842	1.0874
O4	1.2048	2.3693	3.5490		2.0207	2.6378	4.4761	3.8631
H5	1.1135	2.1796	2.6142	2.0207		3.1271	3.6982	2.3567
H6	2.1845	1.0861	2.1240	2.6378	3.1271		2.4966	3.0876
H7	3.4418	2.1200	1.0842	4.4761	3.6982	2.4966		1.8512
H8	2.6598	2.1061	1.0874	3.8631	2.3567	3.0876	1.8512

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.787	C1	C2	H6	116.639
C2	C1	O4	124.404	C2	C1	H5	114.357
C2	C3	H7	122.335	C2	C3	H8	120.699
C3	C2	H6	122.574	O4	C1	H5	121.239
H7	C3	H8	116.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.192
2	C	-0.199
3	C	-0.188
4	O	-0.293
5	H	0.074
6	H	0.134
7	H	0.145
8	H	0.135

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

	x	y	z	Total
	2.415	2.042	0.000	3.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.211	-2.562	0.000
y	-2.562	-23.789	0.000
z	0.000	0.000	-24.800

Traceless
	x	y	z
x	0.084	-2.562	0.000
y	-2.562	0.717	0.000
z	0.000	0.000	-0.800

Polar
3z²-r²	-1.601
x²-y²	-0.422
xy	-2.562
xz	0.000
yz	0.000

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

	x	y	z
x	6.993	1.683	0.000
y	1.683	6.341	0.000
z	0.000	0.000	2.633

<r²> (average value of r²) Å²

<r²>	83.035
(<r²>)^1/2	9.112

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-191.749884
Energy at 298.15K
HF Energy	-191.749884
Nuclear repulsion energy	104.964709

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/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'	3258	3129	1.87	57.24	0.62	0.77
2	A'	3184	3058	10.34	124.86	0.27	0.42
3	A'	3158	3033	5.09	57.53	0.15	0.26
4	A'	2921	2805	149.77	176.65	0.31	0.47
5	A'	1822	1750	121.32	14.27	0.61	0.76
6	A'	1688	1621	68.40	47.86	0.20	0.33
7	A'	1433	1377	32.86	8.16	0.70	0.83
8	A'	1422	1365	15.99	7.52	0.26	0.41
9	A'	1313	1261	2.76	16.09	0.38	0.55
10	A'	1068	1026	5.35	4.37	0.68	0.81
11	A'	944	906	62.66	4.12	0.18	0.31
12	A'	687	659	11.11	0.77	0.71	0.83
13	A'	289	277	7.29	3.54	0.46	0.63
14	A"	1048	1006	3.47	8.22	0.75	0.86
15	A"	1032	991	33.64	0.13	0.75	0.86
16	A"	1015	975	18.87	0.47	0.75	0.86
17	A"	565	543	11.28	3.77	0.75	0.86
18	A"	181	174	7.49	0.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13513.4 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 12978.3 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/6-311G**

A	B	C
0.76663	0.21047	0.16513

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.885	-0.290
C2	0.000	0.897
C3	1.325	0.766
O4	-0.493	-1.430
H5	-1.973	-0.068
H6	-0.477	1.874
H7	1.990	1.622
H8	1.765	-0.227

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4808	2.4494	1.2056	1.1105	2.2018	3.4527	2.6514
C2	1.4808		1.3314	2.3787	2.1967	1.0866	2.1177	2.0927
C3	2.4494	1.3314		2.8506	3.4020	2.1150	1.0840	1.0858
O4	1.2056	2.3787	2.8506		2.0116	3.3036	3.9342	2.5589
H5	1.1105	2.1967	3.4020	2.0116		2.4514	4.3083	3.7421
H6	2.2018	1.0866	2.1150	3.3036	2.4514		2.4793	3.0722
H7	3.4527	2.1177	1.0840	3.9342	4.3083	2.4793		1.8623
H8	2.6514	2.0927	1.0858	2.5589	3.7421	3.0722	1.8623

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.054	C1	C2	H6	117.263
C2	C1	O4	124.295	C2	C1	H5	115.183
C2	C3	H7	122.169	C2	C3	H8	119.594
C3	C2	H6	121.683	O4	C1	H5	120.522
H7	C3	H8	118.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.193
2	C	-0.248
3	C	-0.146
4	O	-0.292
5	H	0.083
6	H	0.122
7	H	0.138
8	H	0.150

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

	x	y	z	Total
	0.234	2.629	0.000	2.640
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.072	-0.611	0.000
y	-0.611	-25.922	0.000
z	0.000	0.000	-24.772

Traceless
	x	y	z
x	5.275	-0.611	0.000
y	-0.611	-3.500	0.000
z	0.000	0.000	-1.775

Polar
3z²-r²	-3.550
x²-y²	5.850
xy	-0.611
xz	0.000
yz	0.000

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

	x	y	z
x	7.180	0.447	0.000
y	0.447	5.687	0.000
z	0.000	0.000	2.619

<r²> (average value of r²) Å²

<r²>	74.515
(<r²>)^1/2	8.632

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)