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/cc-pVDZ

	hartrees
Energy at 0K	-191.715094
Energy at 298.15K
HF Energy	-191.715094
Nuclear repulsion energy	102.996104

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/cc-pVDZ

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'	3266	3142	3.20	68.99	0.56	0.71
2	A'	3207	3085	1.40	112.17	0.31	0.47
3	A'	3159	3039	3.93	75.41	0.10	0.19
4	A'	2892	2782	103.96	106.82	0.28	0.44
5	A'	1832	1763	231.91	57.56	0.43	0.60
6	A'	1707	1642	2.36	32.43	0.20	0.34
7	A'	1433	1378	12.91	5.00	0.65	0.79
8	A'	1374	1321	7.44	20.65	0.45	0.62
9	A'	1281	1232	6.16	5.91	0.31	0.47
10	A'	1167	1123	31.58	10.41	0.58	0.73
11	A'	920	885	17.79	1.52	0.11	0.20
12	A'	574	552	6.57	5.27	0.33	0.50
13	A'	312	300	8.99	1.02	0.38	0.55
14	A"	1041	1001	3.91	2.54	0.75	0.86
15	A"	1027	988	12.45	3.22	0.75	0.86
16	A"	990	953	33.98	0.84	0.75	0.86
17	A"	613	589	8.43	3.18	0.75	0.86
18	A"	175	169	3.45	1.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13484.4 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 12970.6 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/cc-pVDZ

A	B	C
1.59087	0.15542	0.14159

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.153	-0.745
C2	0.000	0.719
C3	1.213	1.281
O4	-1.216	-1.320
H5	0.818	-1.308
H6	-0.922	1.307
H7	1.354	2.364
H8	2.115	0.661

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4719	2.4436	1.2087	1.1220	2.1918	3.4548	2.6684
C2	1.4719		1.3371	2.3738	2.1856	1.0938	2.1305	2.1162
C3	2.4436	1.3371		3.5589	2.6191	2.1353	1.0918	1.0951
O4	1.2087	2.3738	3.5589		2.0340	2.6434	4.4916	3.8756
H5	1.1220	2.1856	2.6191	2.0340		3.1411	3.7108	2.3577
H6	2.1918	1.0938	2.1353	2.6434	3.1411		2.5093	3.1055
H7	3.4548	2.1305	1.0918	4.4916	3.7108	2.5093		1.8658
H8	2.6684	2.1162	1.0951	3.8756	2.3577	3.1055	1.8658

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.822	C1	C2	H6	116.586
C2	C1	O4	124.342	C2	C1	H5	114.157
C2	C3	H7	122.277	C2	C3	H8	120.613
C3	C2	H6	122.592	O4	C1	H5	121.501
H7	C3	H8	117.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.176
2	C	-0.123
3	C	0.006
4	O	-0.209
5	H	-0.003
6	H	0.033
7	H	0.065
8	H	0.055

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

	x	y	z	Total
	2.277	1.974	0.000	3.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.020	-2.330	0.000
y	-2.330	-23.670	0.000
z	0.000	0.000	-24.552

Traceless
	x	y	z
x	0.091	-2.330	0.000
y	-2.330	0.616	0.000
z	0.000	0.000	-0.707

Polar
3z²-r²	-1.415
x²-y²	-0.350
xy	-2.330
xz	0.000
yz	0.000

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

	x	y	z
x	6.904	1.603	0.000
y	1.603	6.330	0.000
z	0.000	0.000	2.367

<r²> (average value of r²) Å²

<r²>	83.326
(<r²>)^1/2	9.128

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-191.712588
Energy at 298.15K
HF Energy	-191.712588
Nuclear repulsion energy	104.650870

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/cc-pVDZ

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	3154	0.81	59.23	0.63	0.78
2	A'	3198	3076	9.37	126.09	0.25	0.40
3	A'	3167	3047	3.79	61.18	0.12	0.22
4	A'	2925	2814	149.76	176.20	0.31	0.47
5	A'	1829	1759	117.95	13.20	0.58	0.73
6	A'	1698	1633	63.94	45.96	0.21	0.35
7	A'	1423	1369	24.38	9.69	0.63	0.77
8	A'	1401	1348	21.17	5.91	0.29	0.44
9	A'	1301	1252	2.85	16.47	0.42	0.59
10	A'	1060	1019	4.99	4.70	0.71	0.83
11	A'	952	915	58.48	4.52	0.19	0.32
12	A'	682	656	10.93	0.65	0.72	0.84
13	A'	287	276	7.11	3.17	0.45	0.62
14	A"	1044	1004	4.19	8.61	0.75	0.86
15	A"	1027	987	26.99	0.27	0.75	0.86
16	A"	1005	967	11.62	0.30	0.75	0.86
17	A"	564	543	8.23	5.57	0.75	0.86
18	A"	188	181	6.29	0.87	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13514.5 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 12999.6 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/cc-pVDZ

A	B	C
0.75751	0.21033	0.16462

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.286
C2	0.000	0.900
C3	1.330	0.760
O4	-0.494	-1.430
H5	-1.984	-0.059
H6	-0.474	1.886
H7	2.004	1.618
H8	1.763	-0.244

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4820	2.4524	1.2100	1.1188	2.2112	3.4633	2.6515
C2	1.4820		1.3370	2.3821	2.2035	1.0940	2.1290	2.1016
C3	2.4524	1.3370		2.8503	3.4133	2.1266	1.0918	1.0936
O4	1.2100	2.3821	2.8503		2.0245	3.3162	3.9417	2.5498
H5	1.1188	2.2035	3.4133	2.0245		2.4620	4.3265	3.7512
H6	2.2112	1.0940	2.1266	3.3162	2.4620		2.4929	3.0891
H7	3.4633	2.1290	1.0918	3.9417	4.3265	2.4929		1.8783
H8	2.6515	2.1016	1.0936	2.5498	3.7512	3.0891	1.8783

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.817	C1	C2	H6	117.474
C2	C1	O4	124.164	C2	C1	H5	115.115
C2	C3	H7	122.140	C2	C3	H8	119.344
C3	C2	H6	121.709	O4	C1	H5	120.721
H7	C3	H8	118.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.185
2	C	-0.173
3	C	0.039
4	O	-0.206
5	H	0.007
6	H	0.023
7	H	0.060
8	H	0.066

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

	x	y	z	Total
	0.253	2.495	0.000	2.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.182	-0.593	0.000
y	-0.593	-25.621	0.000
z	0.000	0.000	-24.528

Traceless
	x	y	z
x	4.893	-0.593	0.000
y	-0.593	-3.266	0.000
z	0.000	0.000	-1.627

Polar
3z²-r²	-3.253
x²-y²	5.440
xy	-0.593
xz	0.000
yz	0.000

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

	x	y	z
x	7.175	0.448	0.000
y	0.448	5.628	0.000
z	0.000	0.000	2.365

<r²> (average value of r²) Å²

<r²>	74.647
(<r²>)^1/2	8.640

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)