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/6-31G(2df,p)

	hartrees
Energy at 0K	-191.858406
Energy at 298.15K
HF Energy	-191.858406
Nuclear repulsion energy	103.293511

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/6-31G(2df,p)

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	3258	4.84	60.05	0.51	0.68
2	A'	3212	3212	1.49	93.75	0.33	0.49
3	A'	3160	3160	5.04	63.68	0.10	0.19
4	A'	2892	2892	94.36	81.71	0.28	0.44
5	A'	1850	1850	228.13	56.52	0.37	0.54
6	A'	1715	1715	2.44	31.51	0.19	0.33
7	A'	1466	1466	12.01	5.71	0.53	0.70
8	A'	1405	1405	7.25	21.36	0.44	0.61
9	A'	1302	1302	2.92	6.73	0.33	0.50
10	A'	1175	1175	36.16	11.56	0.63	0.78
11	A'	925	925	21.15	0.96	0.05	0.10
12	A'	576	576	4.79	4.75	0.29	0.45
13	A'	324	324	10.21	0.89	0.40	0.57
14	A"	1053	1053	6.47	1.73	0.75	0.86
15	A"	1043	1043	4.40	3.45	0.75	0.86
16	A"	1014	1014	38.56	0.48	0.75	0.86
17	A"	617	617	7.80	3.10	0.75	0.86
18	A"	167	167	4.18	1.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13577.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13577.4 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/6-31G(2df,p)

A	B	C
1.60166	0.15596	0.14212

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.746
C2	0.000	0.723
C3	1.207	1.280
O4	-1.210	-1.320
H5	0.810	-1.305
H6	-0.915	1.307
H7	1.350	2.355
H8	2.105	0.667

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4765	2.4401	1.2035	1.1134	2.1898	3.4458	2.6633
C2	1.4765		1.3298	2.3744	2.1838	1.0855	2.1183	2.1060
C3	2.4401	1.3298		3.5505	2.6157	2.1225	1.0842	1.0875
O4	1.2035	2.3744	3.5505		2.0205	2.6435	4.4790	3.8653
H5	1.1134	2.1838	2.6157	2.0205		3.1303	3.6998	2.3592
H6	2.1898	1.0855	2.1225	2.6435	3.1303		2.4958	3.0873
H7	3.4458	2.1183	1.0842	4.4790	3.6998	2.4958		1.8494
H8	2.6633	2.1060	1.0875	3.8653	2.3592	3.0873	1.8494

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.715	C1	C2	H6	116.626
C2	C1	O4	124.428	C2	C1	H5	114.225
C2	C3	H7	122.353	C2	C3	H8	120.876
C3	C2	H6	122.659	O4	C1	H5	121.348
H7	C3	H8	116.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.153
2	C	-0.104
3	C	-0.333
4	O	-0.279
5	H	0.093
6	H	0.151
7	H	0.165
8	H	0.154

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

	x	y	z	Total
	2.349	2.016	0.000	3.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.816	-2.508	0.000
y	-2.508	-23.409	0.000
z	0.000	0.000	-24.201

Traceless
	x	y	z
x	-0.011	-2.508	0.000
y	-2.508	0.599	0.000
z	0.000	0.000	-0.588

Polar
3z²-r²	-1.176
x²-y²	-0.407
xy	-2.508
xz	0.000
yz	0.000

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

	x	y	z
x	6.751	1.575	0.000
y	1.575	6.277	0.000
z	0.000	0.000	2.635

<r²> (average value of r²) Å²

<r²>	82.871
(<r²>)^1/2	9.103

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-191.855978
Energy at 298.15K
HF Energy	-191.855978
Nuclear repulsion energy	104.913632

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/6-31G(2df,p)

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'	3270	3270	1.75	50.20	0.63	0.78
2	A'	3200	3200	9.81	111.25	0.24	0.39
3	A'	3170	3170	4.94	50.95	0.14	0.25
4	A'	2922	2922	139.24	138.69	0.32	0.48
5	A'	1846	1846	111.97	13.15	0.45	0.62
6	A'	1706	1706	56.62	43.26	0.19	0.32
7	A'	1447	1447	26.06	9.19	0.71	0.83
8	A'	1434	1434	20.18	8.07	0.26	0.41
9	A'	1322	1322	2.19	16.28	0.42	0.59
10	A'	1075	1075	5.20	4.60	0.72	0.84
11	A'	941	941	61.48	4.11	0.15	0.27
12	A'	688	688	11.73	0.65	0.71	0.83
13	A'	292	292	6.88	2.79	0.42	0.59
14	A"	1058	1058	3.37	7.51	0.75	0.86
15	A"	1042	1042	28.44	0.41	0.75	0.86
16	A"	1028	1028	11.57	0.02	0.75	0.86
17	A"	571	571	7.38	4.70	0.75	0.86
18	A"	173	173	6.38	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13591.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13591.6 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 wB97X-D/6-31G(2df,p)

A	B	C
0.76729	0.20991	0.16482

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.294
C2	0.000	0.898
C3	1.324	0.770
O4	-0.491	-1.432
H5	-1.974	-0.072
H6	-0.481	1.872
H7	1.986	1.628
H8	1.771	-0.219

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4853	2.4524	1.2049	1.1104	2.2038	3.4559	2.6584
C2	1.4853		1.3297	2.3815	2.1996	1.0862	2.1160	2.0942
C3	2.4524	1.3297		2.8534	3.4034	2.1141	1.0841	1.0858
O4	1.2049	2.3815	2.8534		2.0124	3.3044	3.9371	2.5670
H5	1.1104	2.1996	3.4034	2.0124		2.4517	4.3096	3.7483
H6	2.2038	1.0862	2.1141	3.3044	2.4517		2.4786	3.0732
H7	3.4559	2.1160	1.0841	3.9371	4.3096	2.4786		1.8597
H8	2.6584	2.0942	1.0858	2.5670	3.7483	3.0732	1.8597

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.095	C1	C2	H6	117.120
C2	C1	O4	124.235	C2	C1	H5	115.097
C2	C3	H7	122.144	C2	C3	H8	119.885
C3	C2	H6	121.785	O4	C1	H5	120.668
H7	C3	H8	117.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.135
2	C	-0.127
3	C	-0.309
4	O	-0.269
5	H	0.100
6	H	0.135
7	H	0.159
8	H	0.175

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

	x	y	z	Total
	0.191	2.572	0.000	2.579
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.803	-0.635	0.000
y	-0.635	-25.469	0.000
z	0.000	0.000	-24.181

Traceless
	x	y	z
x	5.022	-0.635	0.000
y	-0.635	-3.477	0.000
z	0.000	0.000	-1.545

Polar
3z²-r²	-3.090
x²-y²	5.665
xy	-0.635
xz	0.000
yz	0.000

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

	x	y	z
x	6.998	0.522	0.000
y	0.522	5.607	0.000
z	0.000	0.000	2.628

<r²> (average value of r²) Å²

<r²>	74.352
(<r²>)^1/2	8.623

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)