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	-191.745876
Energy at 298.15K
HF Energy	-191.745876
Nuclear repulsion energy	103.329552

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'	3249	3118	8.29	64.76	0.54	0.70
2	A'	3199	3069	2.86	103.95	0.34	0.51
3	A'	3153	3026	8.22	71.40	0.14	0.24
4	A'	2900	2783	112.94	107.05	0.29	0.45
5	A'	1824	1750	245.72	61.31	0.44	0.61
6	A'	1704	1635	2.48	31.90	0.19	0.32
7	A'	1464	1405	13.04	5.92	0.60	0.75
8	A'	1399	1343	8.30	19.50	0.44	0.61
9	A'	1304	1251	4.09	7.25	0.25	0.40
10	A'	1181	1133	35.28	11.35	0.53	0.69
11	A'	929	892	22.28	1.17	0.06	0.11
12	A'	577	554	6.40	5.52	0.34	0.50
13	A'	320	307	9.70	1.02	0.38	0.55
14	A"	1042	1000	10.34	1.64	0.75	0.86
15	A"	1027	986	9.92	3.69	0.75	0.86
16	A"	993	953	49.46	1.11	0.75	0.86
17	A"	611	586	11.79	2.38	0.75	0.86
18	A"	173	166	3.77	1.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13524.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 12977.7 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/6-311G*

A	B	C
1.60821	0.15607	0.14226

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	-0.744
C2	0.000	0.718
C3	1.207	1.281
O4	-1.210	-1.320
H5	0.807	-1.310
H6	-0.916	1.302
H7	1.345	2.357
H8	2.109	0.673

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4696	2.4388	1.2047	1.1134	2.1843	3.4435	2.6676
C2	1.4696		1.3321	2.3696	2.1826	1.0866	2.1208	2.1091
C3	2.4388	1.3321		3.5506	2.6220	2.1233	1.0847	1.0877
O4	1.2047	2.3696	3.5506		2.0171	2.6382	4.4775	3.8707
H5	1.1134	2.1826	2.6220	2.0171		3.1294	3.7064	2.3718
H6	2.1843	1.0866	2.1233	2.6382	3.1294		2.4956	3.0895
H7	3.4435	2.1208	1.0847	4.4775	3.7064	2.4956		1.8491
H8	2.6676	2.1091	1.0877	3.8707	2.3718	3.0895	1.8491

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.946	C1	C2	H6	116.612
C2	C1	O4	124.468	C2	C1	H5	114.635
C2	C3	H7	122.358	C2	C3	H8	120.958
C3	C2	H6	122.442	O4	C1	H5	120.897
H7	C3	H8	116.684

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.102
2	C	-0.254
3	C	-0.420
4	O	-0.296
5	H	0.161
6	H	0.228
7	H	0.243
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
	2.418	2.062	0.000	3.178
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.159	-2.571	0.000
y	-2.571	-23.740	0.000
z	0.000	0.000	-24.949

Traceless
	x	y	z
x	0.185	-2.571	0.000
y	-2.571	0.814	0.000
z	0.000	0.000	-0.999

Polar
3z²-r²	-1.999
x²-y²	-0.419
xy	-2.571
xz	0.000
yz	0.000

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

	x	y	z
x	6.933	1.688	0.000
y	1.688	6.299	0.000
z	0.000	0.000	2.546

<r²> (average value of r²) Å²

<r²>	83.119
(<r²>)^1/2	9.117

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-191.743225
Energy at 298.15K
HF Energy	-191.743225
Nuclear repulsion energy	104.927786

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'	3262	3130	3.91	54.57	0.64	0.78
2	A'	3188	3059	13.05	126.08	0.26	0.42
3	A'	3163	3036	8.04	51.92	0.17	0.29
4	A'	2929	2811	161.89	172.38	0.32	0.48
5	A'	1826	1752	122.68	14.57	0.61	0.76
6	A'	1695	1626	69.72	47.30	0.20	0.34
7	A'	1444	1386	35.25	8.39	0.73	0.85
8	A'	1434	1376	13.82	7.67	0.25	0.39
9	A'	1321	1268	2.72	16.00	0.37	0.54
10	A'	1076	1033	5.75	4.35	0.68	0.81
11	A'	945	907	62.00	4.04	0.19	0.31
12	A'	690	662	11.08	0.80	0.71	0.83
13	A'	288	276	7.14	3.50	0.46	0.63
14	A"	1042	1000	5.34	8.42	0.75	0.86
15	A"	1031	989	33.33	0.17	0.75	0.86
16	A"	1006	966	21.28	0.81	0.75	0.86
17	A"	562	539	11.86	4.07	0.75	0.86
18	A"	183	175	7.60	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13542.2 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 12995.1 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
0.76841	0.20987	0.16485

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	-0.884	-0.291
C2	0.000	0.896
C3	1.325	0.769
O4	-0.495	-1.432
H5	-1.973	-0.072
H6	-0.478	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		1.4803	2.4505	1.2054	1.1106	2.2019	3.4542	2.6592
C2	1.4803		1.3315	2.3799	2.1979	1.0873	2.1187	2.0961
C3	2.4505	1.3315		2.8555	3.4039	2.1143	1.0846	1.0859
O4	1.2054	2.3799	2.8555		2.0085	3.3048	3.9397	2.5719
H5	1.1106	2.1979	3.4039	2.0085		2.4536	4.3107	3.7500
H6	2.2019	1.0873	2.1143	3.3048	2.4536		2.4786	3.0743
H7	3.4542	2.1187	1.0846	3.9397	4.3107	2.4786		1.8594
H8	2.6592	2.0961	1.0859	2.5719	3.7500	3.0743	1.8594

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.180	C1	C2	H6	117.266
C2	C1	O4	124.465	C2	C1	H5	115.316
C2	C3	H7	122.214	C2	C3	H8	119.903
C3	C2	H6	121.554	O4	C1	H5	120.219
H7	C3	H8	117.883

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.097
2	C	-0.302
3	C	-0.371
4	O	-0.293
5	H	0.169
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
	0.251	2.652	0.000	2.664
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.022	-0.615	0.000
y	-0.615	-25.873	0.000
z	0.000	0.000	-24.921

Traceless
	x	y	z
x	5.375	-0.615	0.000
y	-0.615	-3.401	0.000
z	0.000	0.000	-1.973

Polar
3z²-r²	-3.947
x²-y²	5.851
xy	-0.615
xz	0.000
yz	0.000

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

	x	y	z
x	7.122	0.457	0.000
y	0.457	5.646	0.000
z	0.000	0.000	2.534

<r²> (average value of r²) Å²

<r²>	74.634
(<r²>)^1/2	8.639

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)