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/TZVP

	hartrees
Energy at 0K	-191.925547
Energy at 298.15K
HF Energy	-191.925547
Nuclear repulsion energy	102.342911

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/TZVP

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'	3148	3141	6.96	73.26	0.52	0.69
2	A'	3094	3086	3.09	108.35	0.31	0.48
3	A'	3060	3053	6.86	90.98	0.12	0.22
4	A'	2775	2769	112.47	121.38	0.29	0.45
5	A'	1682	1678	221.34	67.23	0.40	0.58
6	A'	1618	1613	2.19	30.35	0.15	0.26
7	A'	1421	1418	9.50	7.42	0.50	0.67
8	A'	1358	1354	6.10	22.25	0.36	0.53
9	A'	1270	1267	2.00	10.45	0.21	0.35
10	A'	1138	1135	36.22	12.53	0.59	0.74
11	A'	897	895	25.37	1.17	0.03	0.06
12	A'	558	556	4.24	7.01	0.32	0.48
13	A'	316	315	8.93	1.27	0.33	0.49
14	A"	1006	1003	15.13	0.98	0.75	0.86
15	A"	986	984	3.80	3.81	0.75	0.86
16	A"	963	961	42.26	0.79	0.75	0.86
17	A"	593	592	9.67	1.32	0.75	0.86
18	A"	167	167	3.64	1.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13024.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12992.1 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/TZVP

A	B	C
1.59391	0.15277	0.13940

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.145	-0.751
C2	0.000	0.720
C3	1.210	1.305
O4	-1.218	-1.340
H5	0.821	-1.317
H6	-0.925	1.299
H7	1.332	2.387
H8	2.124	0.709

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4788	2.4627	1.2238	1.1196	2.1941	3.4687	2.6982
C2	1.4788		1.3437	2.3936	2.1968	1.0913	2.1335	2.1241
C3	2.4627	1.3437		3.5905	2.6512	2.1347	1.0888	1.0918
O4	1.2238	2.3936	3.5905		2.0389	2.6559	4.5160	3.9199
H5	1.1196	2.1968	2.6512	2.0389		3.1457	3.7396	2.4088
H6	2.1941	1.0913	2.1347	2.6559	3.1457		2.5052	3.1058
H7	3.4687	2.1335	1.0888	4.5160	3.7396	2.5052		1.8563
H8	2.6982	2.1241	1.0918	3.9199	2.4088	3.1058	1.8563

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.433	C1	C2	H6	116.418
C2	C1	O4	124.398	C2	C1	H5	114.735
C2	C3	H7	122.235	C2	C3	H8	121.069
C3	C2	H6	122.150	O4	C1	H5	120.867
H7	C3	H8	116.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.058
2	C	-0.022
3	C	-0.238
4	O	-0.251
5	H	0.050
6	H	0.140
7	H	0.132
8	H	0.132

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

	x	y	z	Total
	2.466	2.196	0.000	3.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.141	-2.696	0.000
y	-2.696	-24.561	0.000
z	0.000	0.000	-25.253

Traceless
	x	y	z
x	-0.234	-2.696	0.000
y	-2.696	0.636	0.000
z	0.000	0.000	-0.402

Polar
3z²-r²	-0.804
x²-y²	-0.580
xy	-2.696
xz	0.000
yz	0.000

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

	x	y	z
x	7.640	1.918	0.000
y	1.918	7.150	0.000
z	0.000	0.000	3.321

<r²> (average value of r²) Å²

<r²>	84.910
(<r²>)^1/2	9.215

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-191.922251
Energy at 298.15K
HF Energy	-191.922251
Nuclear repulsion energy	103.699120

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/TZVP

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'	3158	3150	3.22	58.86	0.63	0.78
2	A'	3079	3071	11.75	168.16	0.20	0.33
3	A'	3069	3061	8.76	41.33	0.26	0.41
4	A'	2801	2794	158.40	192.64	0.31	0.47
5	A'	1698	1693	84.97	11.97	0.72	0.84
6	A'	1595	1591	90.20	58.99	0.20	0.33
7	A'	1403	1400	39.82	10.34	0.41	0.58
8	A'	1394	1390	1.41	10.65	0.32	0.48
9	A'	1288	1284	3.02	18.03	0.34	0.51
10	A'	1050	1048	4.86	4.47	0.69	0.82
11	A'	894	892	62.88	5.93	0.17	0.29
12	A'	668	666	7.42	1.05	0.75	0.86
13	A'	279	278	6.48	4.36	0.46	0.63
14	A"	1004	1001	16.39	5.16	0.75	0.86
15	A"	993	990	16.78	2.67	0.75	0.86
16	A"	971	969	19.13	0.55	0.75	0.86
17	A"	537	536	9.74	3.11	0.75	0.86
18	A"	164	164	6.17	0.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13022.4 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12989.8 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/TZVP

A	B	C
0.76517	0.20208	0.15986

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.301
C2	0.000	0.895
C3	1.340	0.803
O4	-0.503	-1.462
H5	-1.982	-0.072
H6	-0.499	1.867
H7	1.976	1.687
H8	1.827	-0.172

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4904	2.4876	1.2242	1.1170	2.2026	3.4873	2.7190
C2	1.4904		1.3432	2.4110	2.2058	1.0923	2.1289	2.1159
C3	2.4876	1.3432		2.9209	3.4358	2.1244	1.0889	1.0902
O4	1.2242	2.4110	2.9209		2.0302	3.3296	4.0084	2.6634
H5	1.1170	2.2058	3.4358	2.0302		2.4413	4.3317	3.8105
H6	2.2026	1.0923	2.1244	3.3296	2.4413		2.4815	3.0931
H7	3.4873	2.1289	1.0889	4.0084	4.3317	2.4815		1.8653
H8	2.7190	2.1159	1.0902	2.6634	3.8105	3.0931	1.8653

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.698	C1	C2	H6	116.199
C2	C1	O4	125.000	C2	C1	H5	114.801
C2	C3	H7	121.815	C2	C3	H8	120.445
C3	C2	H6	121.104	O4	C1	H5	120.199
H7	C3	H8	117.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.083
2	C	-0.082
3	C	-0.201
4	O	-0.255
5	H	0.054
6	H	0.130
7	H	0.125
8	H	0.145

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

	x	y	z	Total
	0.343	2.769	0.000	2.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.876	-0.588	0.000
y	-0.588	-26.854	0.000
z	0.000	0.000	-25.214

Traceless
	x	y	z
x	5.158	-0.588	0.000
y	-0.588	-3.809	0.000
z	0.000	0.000	-1.349

Polar
3z²-r²	-2.698
x²-y²	5.978
xy	-0.588
xz	0.000
yz	0.000

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

	x	y	z
x	7.850	0.623	0.000
y	0.623	6.457	0.000
z	0.000	0.000	3.310

<r²> (average value of r²) Å²

<r²>	76.854
(<r²>)^1/2	8.767

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: BLYP/TZVP

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/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)