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/STO-3G

	hartrees
Energy at 0K	-188.303527
Energy at 298.15K
HF Energy	-188.303527
Nuclear repulsion energy	102.494154

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/STO-3G

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'	3807	3109	0.61	40.82	0.71	0.83
2	A'	3724	3040	6.37	50.23	0.30	0.46
3	A'	3650	2980	37.09	28.11	0.13	0.24
4	A'	3547	2896	30.00	30.25	0.37	0.54
5	A'	2092	1708	44.08	68.85	0.24	0.39
6	A'	2017	1647	0.12	11.57	0.14	0.24
7	A'	1701	1389	4.34	16.34	0.47	0.64
8	A'	1598	1305	14.82	20.39	0.66	0.79
9	A'	1509	1233	1.50	10.44	0.49	0.65
10	A'	1316	1075	21.35	12.94	0.73	0.84
11	A'	1048	856	13.00	0.41	0.14	0.25
12	A'	615	502	5.02	3.43	0.39	0.56
13	A'	350	286	5.70	0.34	0.42	0.59
14	A"	1238	1010	5.56	0.29	0.75	0.86
15	A"	1174	958	13.19	1.72	0.75	0.86
16	A"	1100	898	1.03	7.21	0.75	0.86
17	A"	685	559	4.54	4.17	0.75	0.86
18	A"	153	125	2.69	0.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15661.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 12787.4 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 HF/STO-3G

A	B	C
1.61074	0.15203	0.13892

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.122	-0.774
C2	0.000	0.731
C3	1.161	1.342
O4	-1.186	-1.373
H5	0.844	-1.306
H6	-0.933	1.283
H7	1.249	2.421
H8	2.094	0.791

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5101	2.4746	1.2205	1.1036	2.2110	3.4763	2.7134
C2	1.5101		1.3118	2.4154	2.2054	1.0837	2.1007	2.0948
C3	2.4746	1.3118		3.5886	2.6668	2.0945	1.0823	1.0831
O4	1.2205	2.4154	3.5886		2.0312	2.6685	4.5076	3.9295
H5	1.1036	2.2054	2.6668	2.0312		3.1405	3.7485	2.4415
H6	2.2110	1.0837	2.0945	2.6685	3.1405		2.4600	3.0663
H7	3.4763	2.1007	1.0823	4.5076	3.7485	2.4600		1.8354
H8	2.7134	2.0948	1.0831	3.9295	2.4415	3.0663	1.8354

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.385	C1	C2	H6	115.974
C2	C1	O4	124.052	C2	C1	H5	114.183
C2	C3	H7	122.380	C2	C3	H8	121.720
C3	C2	H6	121.640	O4	C1	H5	121.765
H7	C3	H8	115.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.136
2	C	-0.081
3	C	-0.116
4	O	-0.205
5	H	0.049
6	H	0.074
7	H	0.074
8	H	0.069

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

	x	y	z	Total
	1.551	1.161	0.000	1.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.756	-2.122	0.000
y	-2.122	-22.585	0.000
z	0.000	0.000	-22.100

Traceless
	x	y	z
x	-0.413	-2.122	0.000
y	-2.122	-0.157	0.000
z	0.000	0.000	0.571

Polar
3z²-r²	1.141
x²-y²	-0.171
xy	-2.122
xz	0.000
yz	0.000

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

	x	y	z
x	4.197	1.393	0.000
y	1.393	3.478	0.000
z	0.000	0.000	0.681

<r²> (average value of r²) Å²

<r²>	83.520
(<r²>)^1/2	9.139

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-188.302815
Energy at 298.15K
HF Energy	-188.302815
Nuclear repulsion energy	104.198002

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/STO-3G

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'	3810	3111	1.36	37.14	0.70	0.82
2	A'	3726	3042	4.12	51.82	0.29	0.45
3	A'	3650	2981	31.08	27.11	0.15	0.26
4	A'	3554	2902	34.69	54.82	0.37	0.54
5	A'	2085	1702	10.88	4.82	0.32	0.49
6	A'	2012	1642	32.85	37.31	0.18	0.31
7	A'	1686	1377	11.42	14.18	0.49	0.65
8	A'	1622	1324	23.58	9.81	0.71	0.83
9	A'	1521	1242	3.49	19.57	0.54	0.70
10	A'	1224	999	4.07	4.57	0.74	0.85
11	A'	1055	861	30.64	3.90	0.25	0.40
12	A'	750	613	13.75	1.05	0.75	0.86
13	A'	287	234	2.63	2.34	0.53	0.69
14	A"	1233	1007	5.98	0.44	0.75	0.86
15	A"	1181	964	11.73	1.52	0.75	0.86
16	A"	1103	900	0.65	7.41	0.75	0.86
17	A"	655	535	4.06	4.42	0.75	0.86
18	A"	166	136	3.69	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15659.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 12786.2 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/STO-3G

A	B	C
0.77270	0.20386	0.16131

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.892	-0.318
C2	0.000	0.903
C3	1.309	0.817
O4	-0.473	-1.465
H5	-1.973	-0.099
H6	-0.506	1.861
H7	1.949	1.690
H8	1.808	-0.145

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5116	2.4761	1.2212	1.1030	2.2121	3.4787	2.7050
C2	1.5116		1.3122	2.4148	2.2126	1.0829	2.1021	2.0897
C3	2.4761	1.3122		2.8956	3.4075	2.0940	1.0826	1.0834
O4	1.2212	2.4148	2.8956		2.0283	3.3256	3.9778	2.6355
H5	1.1030	2.2126	3.4075	2.0283		2.4477	4.3107	3.7809
H6	2.2121	1.0829	2.0940	3.3256	2.4477		2.4610	3.0621
H7	3.4787	2.1021	1.0826	3.9778	4.3107	2.4610		1.8406
H8	2.7050	2.0897	1.0834	2.6355	3.7809	3.0621	1.8406

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.377	C1	C2	H6	116.006
C2	C1	O4	123.825	C2	C1	H5	114.713
C2	C3	H7	122.459	C2	C3	H8	121.162
C3	C2	H6	121.617	O4	C1	H5	121.462
H7	C3	H8	116.379

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.134
2	C	-0.085
3	C	-0.111
4	O	-0.207
5	H	0.050
6	H	0.066
7	H	0.072
8	H	0.080

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

	x	y	z	Total
	-0.095	1.682	0.000	1.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.876	-0.387	0.000
y	-0.387	-24.003	0.000
z	0.000	0.000	-22.095

Traceless
	x	y	z
x	3.173	-0.387	0.000
y	-0.387	-3.018	0.000
z	0.000	0.000	-0.155

Polar
3z²-r²	-0.310
x²-y²	4.128
xy	-0.387
xz	0.000
yz	0.000

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

	x	y	z
x	4.038	0.242	0.000
y	0.242	3.226	0.000
z	0.000	0.000	0.683

<r²> (average value of r²) Å²

<r²>	74.818
(<r²>)^1/2	8.650

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)