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 BLYP/6-31G

	hartrees
Energy at 0K	-191.797438
Energy at 298.15K
HF Energy	-191.797438
Nuclear repulsion energy	101.406076

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3153	13.72
2	A'	3117	3094	4.42
3	A'	3083	3059	7.91
4	A'	2836	2814	115.04
5	A'	1642	1630	67.73
6	A'	1612	1600	84.50
7	A'	1448	1437	4.68
8	A'	1380	1370	8.24
9	A'	1293	1283	1.87
10	A'	1165	1156	29.68
11	A'	921	914	22.41
12	A'	559	555	6.00
13	A'	318	315	8.42
14	A"	1019	1011	16.64
15	A"	997	989	1.03
16	A"	976	968	41.34
17	A"	604	599	8.33
18	A"	182	181	3.64

Unscaled Zero Point Vibrational Energy (zpe) 13163.4 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 13063.4 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 BLYP/6-31G

A	B	C
1.58139	0.15008	0.13707

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.134	-0.750
C2	0.000	0.721
C3	1.215	1.320
O4	-1.232	-1.358
H5	0.832	-1.312
H6	-0.931	1.296
H7	1.333	2.406
H8	2.138	0.730

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4765	2.4704	1.2553	1.1177	2.1959	3.4798	2.7116
C2	1.4765		1.3546	2.4162	2.1965	1.0945	2.1485	2.1383
C3	2.4704	1.3546		3.6274	2.6597	2.1460	1.0922	1.0957
O4	1.2553	2.4162	3.6274		2.0648	2.6711	4.5545	3.9648
H5	1.1177	2.1965	2.6597	2.0648		3.1484	3.7514	2.4242
H6	2.1959	1.0945	2.1460	2.6711	3.1484		2.5211	3.1210
H7	3.4798	2.1485	1.0922	4.5545	3.7514	2.5211		1.8591
H8	2.7116	2.1383	1.0957	3.9648	2.4242	3.1210	1.8591

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.456	C1	C2	H6	116.529
C2	C1	O4	124.167	C2	C1	H5	115.002
C2	C3	H7	122.456	C2	C3	H8	121.180
C3	C2	H6	122.016	O4	C1	H5	120.832
H7	C3	H8	116.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.167
2	C	-0.036
3	C	-0.253
4	O	-0.365
5	H	0.087
6	H	0.131
7	H	0.137
8	H	0.134

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

	x	y	z	Total
	2.493	2.273	0.000	3.373
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.652	-2.733	0.000
y	-2.733	-24.197	0.000
z	0.000	0.000	-24.465

Traceless
	x	y	z
x	-0.321	-2.733	0.000
y	-2.733	0.361	0.000
z	0.000	0.000	-0.040

Polar
3z²-r²	-0.081
x²-y²	-0.454
xy	-2.733
xz	0.000
yz	0.000

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

	x	y	z
x	6.855	1.906	0.000
y	1.906	6.452	0.000
z	0.000	0.000	1.852

<r²> (average value of r²) Å²

<r²>	85.694
(<r²>)^1/2	9.257

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-191.795071
Energy at 298.15K
HF Energy	-191.795071
Nuclear repulsion energy	102.868104

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 BLYP/6-31G

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'	3186	3162	7.39	57.64	0.63	0.77
2	A'	3104	3080	13.82	147.53	0.19	0.31
3	A'	3090	3066	9.91	33.32	0.29	0.45
4	A'	2865	2843	160.42	154.78	0.33	0.49
5	A'	1661	1649	15.36	3.18	0.23	0.38
6	A'	1581	1569	103.98	50.90	0.33	0.50
7	A'	1436	1425	39.68	11.71	0.33	0.50
8	A'	1405	1394	3.48	12.12	0.49	0.66
9	A'	1312	1302	3.05	16.05	0.46	0.63
10	A'	1070	1062	5.73	5.50	0.74	0.85
11	A'	926	919	53.54	7.24	0.22	0.36
12	A'	673	668	7.36	1.13	0.75	0.86
13	A'	281	279	7.59	3.95	0.50	0.67
14	A"	1019	1011	16.28	5.13	0.75	0.86
15	A"	1002	994	21.97	5.37	0.75	0.86
16	A"	988	980	11.63	0.34	0.75	0.86
17	A"	558	554	8.08	7.80	0.75	0.86
18	A"	205	203	6.96	1.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13181.2 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 13081.0 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 BLYP/6-31G

A	B	C
0.74001	0.20147	0.15836

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.898	-0.279
C2	0.000	0.904
C3	1.350	0.790
O4	-0.507	-1.474
H5	-1.989	-0.047
H6	-0.489	1.885
H7	2.009	1.661
H8	1.819	-0.198

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4861	2.4893	1.2568	1.1148	2.2025	3.4954	2.7186
C2	1.4861		1.3544	2.4318	2.2047	1.0955	2.1467	2.1271
C3	2.4893	1.3544		2.9280	3.4417	2.1398	1.0925	1.0940
O4	1.2568	2.4318	2.9280		2.0565	3.3586	4.0199	2.6533
H5	1.1148	2.2047	3.4417	2.0565		2.4457	4.3474	3.8107
H6	2.2025	1.0955	2.1398	3.3586	2.4457		2.5080	3.1090
H7	3.4954	2.1467	1.0925	4.0199	4.3474	2.5080		1.8689
H8	2.7186	2.1271	1.0940	2.6533	3.8107	3.1090	1.8689

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.347	C1	C2	H6	116.294
C2	C1	O4	124.684	C2	C1	H5	115.176
C2	C3	H7	122.280	C2	C3	H8	120.258
C3	C2	H6	121.359	O4	C1	H5	120.140
H7	C3	H8	117.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.164
2	C	-0.062
3	C	-0.227
4	O	-0.361
5	H	0.088
6	H	0.112
7	H	0.130
8	H	0.155

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

	x	y	z	Total
	0.390	2.838	0.000	2.865
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.375	-0.637	0.000
y	-0.637	-26.460	0.000
z	0.000	0.000	-24.440

Traceless
	x	y	z
x	5.075	-0.637	0.000
y	-0.637	-4.053	0.000
z	0.000	0.000	-1.022

Polar
3z²-r²	-2.044
x²-y²	6.085
xy	-0.637
xz	0.000
yz	0.000

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

	x	y	z
x	7.025	0.626	0.000
y	0.626	5.844	0.000
z	0.000	0.000	1.849

<r²> (average value of r²) Å²

<r²>	77.059
(<r²>)^1/2	8.778

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: BLYP/6-31G

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: BLYP/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)