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/3-21G

	hartrees
Energy at 0K	-190.639636
Energy at 298.15K
HF Energy	-190.639636
Nuclear repulsion energy	102.700664

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/3-21G

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'	3268	3148	4.28	58.82	0.43	0.60
2	A'	3225	3106	0.79	79.20	0.39	0.57
3	A'	3167	3051	3.25	61.56	0.11	0.19
4	A'	2915	2808	98.01	75.15	0.28	0.44
5	A'	1750	1686	134.54	54.81	0.37	0.54
6	A'	1705	1642	3.74	12.88	0.16	0.27
7	A'	1495	1440	13.64	10.18	0.46	0.63
8	A'	1432	1380	5.15	16.23	0.52	0.69
9	A'	1330	1282	2.45	8.89	0.37	0.54
10	A'	1179	1136	24.99	10.54	0.62	0.77
11	A'	943	908	32.73	0.76	0.10	0.18
12	A'	576	555	5.76	5.86	0.34	0.51
13	A'	325	313	7.53	0.67	0.34	0.51
14	A"	1070	1031	4.41	6.66	0.75	0.86
15	A"	1062	1023	9.85	1.54	0.75	0.86
16	A"	1022	984	69.54	0.60	0.75	0.86
17	A"	630	607	14.92	6.05	0.75	0.86
18	A"	190	183	2.54	1.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13641.6 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 13140.9 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 HSEh1PBE/3-21G

A	B	C
1.60250	0.15421	0.14067

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.148	-0.737
C2	0.000	0.727
C3	1.212	1.282
O4	-1.221	-1.337
H5	0.828	-1.266
H6	-0.912	1.314
H7	1.359	2.356
H8	2.108	0.664

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4711	2.4343	1.2301	1.1096	2.1889	3.4408	2.6556
C2	1.4711		1.3334	2.3982	2.1574	1.0850	2.1221	2.1092
C3	2.4343	1.3334		3.5753	2.5763	2.1248	1.0842	1.0885
O4	1.2301	2.3982	3.5753		2.0506	2.6692	4.5058	3.8848
H5	1.1096	2.1574	2.5763	2.0506		3.1117	3.6605	2.3157
H6	2.1889	1.0850	2.1248	2.6692	3.1117		2.4994	3.0898
H7	3.4408	2.1221	1.0842	4.5058	3.6605	2.4994		1.8504
H8	2.6556	2.1092	1.0885	3.8848	2.3157	3.0898	1.8504

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.372	C1	C2	H6	117.014
C2	C1	O4	124.964	C2	C1	H5	112.687
C2	C3	H7	122.414	C2	C3	H8	120.794
C3	C2	H6	122.614	O4	C1	H5	122.350
H7	C3	H8	116.792

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.238
2	C	-0.300
3	C	-0.396
4	O	-0.437
5	H	0.177
6	H	0.248
7	H	0.240
8	H	0.230

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

	x	y	z	Total
	2.318	2.039	0.000	3.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.871	-2.481	0.000
y	-2.481	-23.702	0.000
z	0.000	0.000	-24.922

Traceless
	x	y	z
x	0.441	-2.481	0.000
y	-2.481	0.695	0.000
z	0.000	0.000	-1.136

Polar
3z²-r²	-2.272
x²-y²	-0.170
xy	-2.481
xz	0.000
yz	0.000

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

	x	y	z
x	6.254	1.654	0.000
y	1.654	5.625	0.000
z	0.000	0.000	1.549

<r²> (average value of r²) Å²

<r²>	83.701
(<r²>)^1/2	9.149

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-190.639245
Energy at 298.15K
HF Energy	-190.639245
Nuclear repulsion energy	104.592243

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/3-21G

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'	3278	3158	1.58	49.04	0.50	0.67
2	A'	3222	3104	5.62	86.30	0.33	0.50
3	A'	3178	3061	2.71	55.57	0.10	0.18
4	A'	2972	2863	134.01	128.16	0.32	0.49
5	A'	1759	1694	27.70	2.87	0.74	0.85
6	A'	1674	1613	77.53	45.50	0.25	0.40
7	A'	1476	1422	35.55	7.10	0.30	0.46
8	A'	1452	1399	13.25	10.87	0.72	0.84
9	A'	1357	1307	2.31	13.83	0.46	0.63
10	A'	1106	1065	9.17	5.43	0.73	0.84
11	A'	948	913	62.57	4.57	0.20	0.33
12	A'	709	683	4.91	0.71	0.68	0.81
13	A'	298	287	9.81	2.94	0.49	0.66
14	A"	1089	1049	1.91	11.28	0.75	0.86
15	A"	1052	1013	46.49	0.75	0.75	0.86
16	A"	1043	1005	22.87	0.01	0.75	0.86
17	A"	597	575	16.59	7.16	0.75	0.86
18	A"	243	234	8.18	1.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13726.1 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 13222.3 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/3-21G

A	B	C
0.74151	0.21315	0.16556

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.268
C2	0.000	0.912
C3	1.322	0.741
O4	-0.489	-1.434
H5	-1.966	-0.024
H6	-0.464	1.893
H7	2.024	1.567
H8	1.721	-0.271

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4777	2.4310	1.2331	1.1042	2.2022	3.4433	2.6103
C2	1.4777		1.3335	2.3968	2.1774	1.0850	2.1275	2.0883
C3	2.4310	1.3335		2.8307	3.3763	2.1259	1.0840	1.0874
O4	1.2331	2.3968	2.8307		2.0425	3.3272	3.9147	2.4976
H5	1.1042	2.1774	3.3763	2.0425		2.4348	4.2957	3.6954
H6	2.2022	1.0850	2.1259	3.3272	2.4348		2.5097	3.0751
H7	3.4433	2.1275	1.0840	3.9147	4.2957	2.5097		1.8628
H8	2.6103	2.0883	1.0874	2.4976	3.6954	3.0751	1.8628

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.623	C1	C2	H6	117.666
C2	C1	O4	124.056	C2	C1	H5	114.212
C2	C3	H7	122.963	C2	C3	H8	118.878
C3	C2	H6	122.711	O4	C1	H5	121.732
H7	C3	H8	118.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.232
2	C	-0.332
3	C	-0.363
4	O	-0.436
5	H	0.187
6	H	0.229
7	H	0.232
8	H	0.251

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

	x	y	z	Total
	0.264	2.530	0.000	2.544
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.914	-0.658	0.000
y	-0.658	-25.685	0.000
z	0.000	0.000	-24.898

Traceless
	x	y	z
x	5.377	-0.658	0.000
y	-0.658	-3.279	0.000
z	0.000	0.000	-2.098

Polar
3z²-r²	-4.196
x²-y²	5.770
xy	-0.658
xz	0.000
yz	0.000

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

	x	y	z
x	6.384	0.406	0.000
y	0.406	5.042	0.000
z	0.000	0.000	1.554

<r²> (average value of r²) Å²

<r²>	74.256
(<r²>)^1/2	8.617

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HSEh1PBE/3-21G

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/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)