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 HF/SDD

	hartrees
Energy at 0K	-190.705529
Energy at 298.15K
HF Energy	-190.705529
Nuclear repulsion energy	102.930588

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 HF/SDD

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'	3449	3105	19.32	61.78	0.51	0.67
2	A'	3403	3064	2.37	85.02	0.36	0.53
3	A'	3341	3008	10.68	71.52	0.13	0.23
4	A'	3234	2912	70.83	71.93	0.31	0.47
5	A'	1891	1703	278.16	196.22	0.28	0.43
6	A'	1804	1624	46.84	19.16	0.12	0.22
7	A'	1595	1436	5.14	14.10	0.42	0.59
8	A'	1520	1369	11.62	27.24	0.45	0.62
9	A'	1420	1279	1.72	23.67	0.40	0.57
10	A'	1288	1160	33.13	20.44	0.67	0.80
11	A'	1009	909	29.79	1.13	0.26	0.41
12	A'	610	550	12.03	7.44	0.35	0.51
13	A'	350	315	15.32	0.84	0.55	0.71
14	A"	1168	1052	40.02	14.89	0.75	0.86
15	A"	1126	1014	24.55	1.40	0.75	0.86
16	A"	1121	1010	35.38	3.17	0.75	0.86
17	A"	675	608	18.62	4.86	0.75	0.86
18	A"	181	163	10.36	1.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14592.0 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 13138.7 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 HF/SDD

A	B	C
1.62132	0.15397	0.14061

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.133	-0.756
C2	0.000	0.715
C3	1.196	1.311
O4	-1.208	-1.338
H5	0.796	-1.320
H6	-0.916	1.275
H7	1.294	2.379
H8	2.111	0.746

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4772	2.4569	1.2217	1.0874	2.1764	3.4445	2.7009
C2	1.4772		1.3357	2.3817	2.1857	1.0731	2.1077	2.1115
C3	2.4569	1.3357		3.5761	2.6610	2.1115	1.0729	1.0755
O4	1.2217	2.3817	3.5761		2.0038	2.6289	4.4800	3.9189
H5	1.0874	2.1857	2.6610	2.0038		3.1089	3.7325	2.4496
H6	2.1764	1.0731	2.1115	2.6289	3.1089		2.4700	3.0727
H7	3.4445	2.1077	1.0729	4.4800	3.7325	2.4700		1.8257
H8	2.7009	2.1115	1.0755	3.9189	2.4496	3.0727	1.8257

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.643	C1	C2	H6	116.265
C2	C1	O4	123.609	C2	C1	H5	116.090
C2	C3	H7	121.727	C2	C3	H8	121.891
C3	C2	H6	122.092	O4	C1	H5	120.301
H7	C3	H8	116.381

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.113
2	C	-0.118
3	C	-0.428
4	O	-0.358
5	H	0.152
6	H	0.235
7	H	0.214
8	H	0.190

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

	x	y	z	Total
	3.345	2.396	0.000	4.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.495	-3.951	0.000
y	-3.951	-24.933	0.000
z	0.000	0.000	-25.704

Traceless
	x	y	z
x	-0.176	-3.951	0.000
y	-3.951	0.666	0.000
z	0.000	0.000	-0.490

Polar
3z²-r²	-0.980
x²-y²	-0.562
xy	-3.951
xz	0.000
yz	0.000

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

	x	y	z
x	6.971	2.248	0.000
y	2.248	5.595	0.000
z	0.000	0.000	2.033

<r²> (average value of r²) Å²

<r²>	84.507
(<r²>)^1/2	9.193

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-190.703049
Energy at 298.15K
HF Energy	-190.703049
Nuclear repulsion energy	104.441359

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 HF/SDD

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'	3460	3116	9.53	49.28	0.62	0.77
2	A'	3393	3055	18.36	112.78	0.24	0.39
3	A'	3351	3017	10.38	54.08	0.15	0.25
4	A'	3247	2923	105.66	115.08	0.32	0.48
5	A'	1868	1682	128.05	15.44	0.59	0.74
6	A'	1810	1629	114.80	105.32	0.19	0.31
7	A'	1582	1424	51.13	15.12	0.35	0.51
8	A'	1545	1391	10.13	10.75	0.45	0.62
9	A'	1440	1296	4.81	27.16	0.44	0.61
10	A'	1184	1066	11.65	5.88	0.75	0.86
11	A'	1011	910	64.32	8.96	0.33	0.49
12	A'	744	670	22.10	2.17	0.75	0.86
13	A'	305	274	9.96	5.91	0.51	0.68
14	A"	1185	1067	21.89	13.68	0.75	0.86
15	A"	1149	1035	49.17	4.15	0.75	0.86
16	A"	1113	1002	14.53	1.41	0.75	0.86
17	A"	637	573	22.09	4.15	0.75	0.86
18	A"	182	164	16.07	0.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14601.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 13147.2 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 HF/SDD

A	B	C
0.77018	0.20566	0.16232

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.890	-0.292
C2	0.000	0.894
C3	1.332	0.789
O4	-0.499	-1.451
H5	-1.955	-0.082
H6	-0.483	1.853
H7	1.964	1.657
H8	1.810	-0.172

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4825	2.4709	1.2236	1.0859	2.1828	3.4554	2.7022
C2	1.4825		1.3362	2.3974	2.1857	1.0735	2.1066	2.1004
C3	2.4709	1.3362		2.8931	3.4011	2.1035	1.0732	1.0736
O4	1.2236	2.3974	2.8931		1.9989	3.3039	3.9651	2.6388
H5	1.0859	2.1857	3.4011	1.9989		2.4318	4.2877	3.7661
H6	2.1828	1.0735	2.1035	3.3039	2.4318		2.4542	3.0587
H7	3.4554	2.1066	1.0732	3.9651	4.2877	2.4542		1.8357
H8	2.7022	2.1004	1.0736	2.6388	3.7661	3.0587	1.8357

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.395	C1	C2	H6	116.383
C2	C1	O4	124.459	C2	C1	H5	115.778
C2	C3	H7	121.554	C2	C3	H8	120.908
C3	C2	H6	121.222	O4	C1	H5	119.763
H7	C3	H8	117.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.096
2	C	-0.170
3	C	-0.367
4	O	-0.358
5	H	0.165
6	H	0.204
7	H	0.205
8	H	0.225

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

	x	y	z	Total
	0.094	3.480	0.000	3.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.186	-0.882	0.000
y	-0.882	-28.248	0.000
z	0.000	0.000	-25.664

Traceless
	x	y	z
x	7.770	-0.882	0.000
y	-0.882	-5.823	0.000
z	0.000	0.000	-1.947

Polar
3z²-r²	-3.894
x²-y²	9.062
xy	-0.882
xz	0.000
yz	0.000

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

	x	y	z
x	6.616	0.414	0.000
y	0.414	5.152	0.000
z	0.000	0.000	2.053

<r²> (average value of r²) Å²

<r²>	75.894
(<r²>)^1/2	8.712

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)