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/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.876596
Energy at 298.15K
HF Energy	-191.876596
Nuclear repulsion energy	101.839081

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/aug-cc-pVDZ

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'	3157	3151	6.36	75.43	0.54	0.70
2	A'	3099	3093	2.74	112.61	0.28	0.44
3	A'	3062	3056	6.54	98.83	0.08	0.15
4	A'	2784	2779	104.06	133.81	0.29	0.45
5	A'	1670	1667	240.31	88.33	0.40	0.58
6	A'	1611	1608	2.09	38.50	0.11	0.20
7	A'	1403	1401	9.36	7.31	0.44	0.61
8	A'	1334	1331	5.43	22.26	0.31	0.48
9	A'	1256	1253	2.52	11.96	0.15	0.26
10	A'	1133	1131	36.16	11.35	0.64	0.78
11	A'	892	890	19.44	1.83	0.01	0.02
12	A'	552	551	4.07	7.81	0.18	0.30
13	A'	314	313	9.20	1.53	0.33	0.50
14	A"	992	990	15.73	0.39	0.75	0.86
15	A"	984	982	0.73	2.72	0.75	0.86
16	A"	971	969	37.26	2.23	0.75	0.86
17	A"	593	592	9.07	0.61	0.75	0.86
18	A"	166	166	3.87	0.64	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12985.5 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 12960.8 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/aug-cc-pVDZ

A	B	C
1.57398	0.15151	0.13820

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.146	-0.754
C2	0.000	0.722
C3	1.219	1.308
O4	-1.226	-1.343
H5	0.823	-1.328
H6	-0.930	1.308
H7	1.342	2.398
H8	2.138	0.705

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4825	2.4729	1.2302	1.1265	2.2053	3.4854	2.7095
C2	1.4825		1.3528	2.4010	2.2087	1.0994	2.1474	2.1376
C3	2.4729	1.3528		3.6064	2.6659	2.1492	1.0968	1.0993
O4	1.2302	2.4010	3.6064		2.0491	2.6667	4.5375	3.9377
H5	1.1265	2.2087	2.6659	2.0491		3.1654	3.7621	2.4206
H6	2.2053	1.0994	2.1492	2.6667	3.1654		2.5204	3.1265
H7	3.4854	2.1474	1.0968	4.5375	3.7621	2.5204		1.8712
H8	2.7095	2.1376	1.0993	3.9377	2.4206	3.1265	1.8712

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.359	C1	C2	H6	116.548
C2	C1	O4	124.264	C2	C1	H5	114.997
C2	C3	H7	122.142	C2	C3	H8	120.983
C3	C2	H6	122.093	O4	C1	H5	120.740
H7	C3	H8	116.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.717
2	C	1.421
3	C	0.711
4	O	-0.444
5	H	-0.438
6	H	-0.742
7	H	-0.577
8	H	-0.649

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

	x	y	z	Total
	2.534	2.250	0.000	3.388
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.452	-2.726	0.000
y	-2.726	-24.728	0.000
z	0.000	0.000	-25.318

Traceless
	x	y	z
x	-0.429	-2.726	0.000
y	-2.726	0.657	0.000
z	0.000	0.000	-0.228

Polar
3z²-r²	-0.456
x²-y²	-0.724
xy	-2.726
xz	0.000
yz	0.000

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

	x	y	z
x	8.260	1.883	0.000
y	1.883	7.945	0.000
z	0.000	0.000	4.337

<r²> (average value of r²) Å²

<r²>	85.646
(<r²>)^1/2	9.254

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.872975
Energy at 298.15K
HF Energy	-191.872975
Nuclear repulsion energy	103.182224

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/aug-cc-pVDZ

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'	3169	3163	2.75	61.64	0.64	0.78
2	A'	3084	3079	13.18	166.50	0.18	0.31
3	A'	3071	3065	7.56	56.61	0.16	0.28
4	A'	2804	2799	153.86	213.32	0.30	0.46
5	A'	1684	1681	89.76	16.15	0.74	0.85
6	A'	1592	1589	90.38	73.15	0.17	0.30
7	A'	1388	1385	37.81	8.03	0.49	0.66
8	A'	1370	1368	0.94	9.97	0.11	0.20
9	A'	1272	1269	3.32	23.10	0.27	0.42
10	A'	1037	1035	3.72	3.35	0.70	0.82
11	A'	901	899	58.44	8.69	0.09	0.17
12	A'	659	658	9.78	0.69	0.73	0.85
13	A'	273	273	6.51	3.91	0.33	0.49
14	A"	994	992	3.65	4.19	0.75	0.86
15	A"	988	986	42.23	1.34	0.75	0.86
16	A"	974	972	0.10	0.23	0.75	0.86
17	A"	534	533	8.87	1.55	0.75	0.86
18	A"	156	156	5.51	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12975.2 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 12950.6 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 BLYP/aug-cc-pVDZ

A	B	C
0.75640	0.20039	0.15842

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.894	-0.299
C2	0.000	0.897
C3	1.349	0.804
O4	-0.508	-1.467
H5	-1.995	-0.069
H6	-0.500	1.877
H7	1.987	1.696
H8	1.840	-0.178

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4938	2.5003	1.2304	1.1245	2.2120	3.5049	2.7373
C2	1.4938		1.3524	2.4182	2.2166	1.1001	2.1416	2.1310
C3	2.5003	1.3524		2.9338	3.4563	2.1377	1.0966	1.0977
O4	1.2304	2.4182	2.9338		2.0415	3.3445	4.0287	2.6787
H5	1.1245	2.2166	3.4563	2.0415		2.4542	4.3556	3.8367
H6	2.2120	1.1001	2.1377	3.3445	2.4542		2.4932	3.1141
H7	3.5049	2.1416	1.0966	4.0287	4.3556	2.4932		1.8796
H8	2.7373	2.1310	1.0977	2.6787	3.8367	3.1141	1.8796

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.841	C1	C2	H6	116.202
C2	C1	O4	124.894	C2	C1	H5	114.959
C2	C3	H7	121.618	C2	C3	H8	120.512
C3	C2	H6	120.957	O4	C1	H5	120.147
H7	C3	H8	117.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.738
2	C	1.309
3	C	0.749
4	O	-0.448
5	H	-0.397
6	H	-0.787
7	H	-0.580
8	H	-0.583

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

	x	y	z	Total
	0.345	2.786	0.000	2.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.098	-0.615	0.000
y	-0.615	-27.157	0.000
z	0.000	0.000	-25.287

Traceless
	x	y	z
x	5.124	-0.615	0.000
y	-0.615	-3.965	0.000
z	0.000	0.000	-1.160

Polar
3z²-r²	-2.320
x²-y²	6.059
xy	-0.615
xz	0.000
yz	0.000

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

	x	y	z
x	8.480	0.734	0.000
y	0.734	7.244	0.000
z	0.000	0.000	4.332

<r²> (average value of r²) Å²

<r²>	77.565
(<r²>)^1/2	8.807

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: BLYP/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)