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 wB97X-D/cc-pVQZ

	hartrees
Energy at 0K	-191.930837
Energy at 298.15K
HF Energy	-191.930837
Nuclear repulsion energy	103.550482

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 wB97X-D/cc-pVQZ

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'	3246	3246	3.98	64.16	0.49	0.66
2	A'	3198	3198	1.11	99.28	0.30	0.47
3	A'	3150	3150	4.96	79.03	0.09	0.17
4	A'	2899	2899	87.16	105.63	0.27	0.42
5	A'	1826	1826	272.18	73.96	0.39	0.56
6	A'	1710	1710	1.83	44.05	0.15	0.27
7	A'	1466	1466	13.31	5.71	0.56	0.72
8	A'	1400	1400	7.11	20.38	0.34	0.50
9	A'	1309	1309	2.88	9.40	0.18	0.30
10	A'	1179	1179	39.11	12.77	0.61	0.76
11	A'	930	930	22.94	0.84	0.06	0.12
12	A'	579	579	4.16	5.34	0.23	0.37
13	A'	330	330	10.94	0.99	0.37	0.54
14	A"	1047	1047	10.22	0.45	0.75	0.86
15	A"	1044	1044	0.01	4.30	0.75	0.86
16	A"	1017	1017	48.00	1.27	0.75	0.86
17	A"	618	618	10.84	1.13	0.75	0.86
18	A"	162	162	4.66	0.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13554.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13554.7 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 wB97X-D/cc-pVQZ

A	B	C
1.60752	0.15679	0.14286

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

Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.745
C2	0.000	0.721
C3	1.203	1.278
O4	-1.206	-1.317
H5	0.805	-1.309
H6	-0.912	1.304
H7	1.339	2.351
H8	2.099	0.668

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4734	2.4342	1.2013	1.1093	2.1861	3.4354	2.6555
C2	1.4734		1.3260	2.3678	2.1838	1.0826	2.1098	2.0992
C3	2.4342	1.3260		3.5413	2.6182	2.1152	1.0808	1.0840
O4	1.2013	2.3678	3.5413		2.0116	2.6372	4.4646	3.8550
H5	1.1093	2.1838	2.6182	2.0116		3.1269	3.6988	2.3626
H6	2.1861	1.0826	2.1152	2.6372	3.1269		2.4830	3.0770
H7	3.4354	2.1098	1.0808	4.4646	3.6988	2.4830		1.8461
H8	2.6555	2.0992	1.0840	3.8550	2.3626	3.0770	1.8461

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.717	C1	C2	H6	116.760
C2	C1	O4	124.262	C2	C1	H5	114.735
C2	C3	H7	122.136	C2	C3	H8	120.830
C3	C2	H6	122.523	O4	C1	H5	121.003
H7	C3	H8	117.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	0.310
2	C	-0.140
3	C	-0.029
4	O	-0.325
5	H	-0.036
6	H	0.099
7	H	0.080
8	H	0.041

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

	x	y	z	Total
	2.525	2.105	0.000	3.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.447	-2.710	0.000
y	-2.710	-23.856	0.000
z	0.000	0.000	-24.831

Traceless
	x	y	z
x	-0.103	-2.710	0.000
y	-2.710	0.782	0.000
z	0.000	0.000	-0.679

Polar
3z²-r²	-1.359
x²-y²	-0.590
xy	-2.710
xz	0.000
yz	0.000

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

	x	y	z
x	7.437	1.695	0.000
y	1.695	6.875	0.000
z	0.000	0.000	3.700

<r²> (average value of r²) Å²

<r²>	82.878
(<r²>)^1/2	9.104

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVQZ

	hartrees
Energy at 0K	-191.927630
Energy at 298.15K
HF Energy	-191.927630
Nuclear repulsion energy	105.051058

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 wB97X-D/cc-pVQZ

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'	3256	3256	1.39	53.39	0.60	0.75
2	A'	3187	3187	9.07	123.44	0.23	0.38
3	A'	3159	3159	5.11	61.36	0.11	0.20
4	A'	2925	2925	130.69	169.87	0.28	0.44
5	A'	1825	1825	131.42	17.39	0.61	0.76
6	A'	1700	1700	64.00	59.86	0.15	0.26
7	A'	1446	1446	44.24	6.67	0.75	0.86
8	A'	1437	1437	4.61	9.78	0.15	0.26
9	A'	1324	1324	2.54	19.06	0.30	0.46
10	A'	1081	1081	4.46	3.79	0.72	0.84
11	A'	936	936	65.86	4.40	0.13	0.23
12	A'	691	691	12.30	0.82	0.74	0.85
13	A'	291	291	6.81	3.31	0.38	0.55
14	A"	1054	1054	0.17	6.81	0.75	0.86
15	A"	1036	1036	49.14	0.22	0.75	0.86
16	A"	1033	1033	1.58	0.07	0.75	0.86
17	A"	565	565	10.60	1.58	0.75	0.86
18	A"	145	145	6.68	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13544.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13544.7 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 wB97X-D/cc-pVQZ

A	B	C
0.77681	0.20899	0.16468

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

Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.883	-0.299
C2	0.000	0.893
C3	1.321	0.781
O4	-0.491	-1.435
H5	-1.968	-0.083
H6	-0.485	1.862
H7	1.965	1.649
H8	1.785	-0.198

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4832	2.4542	1.2022	1.1065	2.1968	3.4501	2.6693
C2	1.4832		1.3259	2.3795	2.1966	1.0831	2.1053	2.0914
C3	2.4542	1.3259		2.8624	3.4006	2.1046	1.0809	1.0825
O4	1.2022	2.3795	2.8624		2.0029	3.2969	3.9424	2.5902
H5	1.1065	2.1966	3.4006	2.0029		2.4455	4.2973	3.7544
H6	2.1968	1.0831	2.1046	3.2969	2.4455		2.4588	3.0643
H7	3.4501	2.1053	1.0809	3.9424	4.2973	2.4588		1.8553
H8	2.6693	2.0914	1.0825	2.5902	3.7544	3.0643	1.8553

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.668	C1	C2	H6	116.887
C2	C1	O4	124.436	C2	C1	H5	115.265
C2	C3	H7	121.693	C2	C3	H8	120.208
C3	C2	H6	121.444	O4	C1	H5	120.299
H7	C3	H8	118.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	0.298
2	C	-0.158
3	C	-0.024
4	O	-0.330
5	H	0.000
6	H	0.066
7	H	0.079
8	H	0.070

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

	x	y	z	Total
	0.179	2.721	0.000	2.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.029	-0.636	0.000
y	-0.636	-26.232	0.000
z	0.000	0.000	-24.806

Traceless
	x	y	z
x	5.490	-0.636	0.000
y	-0.636	-3.815	0.000
z	0.000	0.000	-1.675

Polar
3z²-r²	-3.350
x²-y²	6.203
xy	-0.636
xz	0.000
yz	0.000

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

	x	y	z
x	7.568	0.540	0.000
y	0.540	6.261	0.000
z	0.000	0.000	3.689

<r²> (average value of r²) Å²

<r²>	74.714
(<r²>)^1/2	8.644

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: wB97X-D/cc-pVQZ

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: wB97X-D/cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)