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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.886503
Energy at 298.15K
HF Energy	-191.886503
Nuclear repulsion energy	103.002421

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 mPW1PW91/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'	3270	3133	3.95	65.14	0.53	0.70
2	A'	3215	3081	1.17	101.93	0.28	0.43
3	A'	3166	3034	4.72	86.34	0.08	0.15
4	A'	2925	2803	84.28	109.40	0.27	0.42
5	A'	1800	1725	275.56	89.53	0.38	0.55
6	A'	1697	1626	2.13	50.60	0.12	0.21
7	A'	1446	1385	13.56	6.13	0.50	0.67
8	A'	1377	1320	6.56	20.60	0.29	0.45
9	A'	1292	1238	3.87	9.20	0.15	0.25
10	A'	1178	1129	37.42	11.57	0.64	0.78
11	A'	924	885	17.57	1.68	0.00	0.00
12	A'	573	549	5.37	6.23	0.17	0.30
13	A'	318	305	10.49	1.27	0.33	0.49
14	A"	1035	991	4.91	1.33	0.75	0.86
15	A"	1027	984	6.34	1.85	0.75	0.86
16	A"	1010	968	47.43	2.07	0.75	0.86
17	A"	614	589	10.50	0.67	0.75	0.86
18	A"	169	162	4.52	0.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13517.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12953.5 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 mPW1PW91/aug-cc-pVDZ

A	B	C
1.59166	0.15542	0.14159

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.744
C2	0.000	0.720
C3	1.215	1.280
O4	-1.218	-1.319
H5	0.806	-1.316
H6	-0.917	1.311
H7	1.356	2.360
H8	2.115	0.662

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4710	2.4417	1.2114	1.1157	2.1922	3.4498	2.6663
C2	1.4710		1.3380	2.3742	2.1892	1.0907	2.1277	2.1153
C3	2.4417	1.3380		3.5595	2.6275	2.1319	1.0889	1.0914
O4	1.2114	2.3742	3.5595		2.0241	2.6466	4.4890	3.8762
H5	1.1157	2.1892	2.6275	2.0241		3.1411	3.7161	2.3708
H6	2.1922	1.0907	2.1319	2.6466	3.1411		2.5025	3.0998
H7	3.4498	2.1277	1.0889	4.4890	3.7161	2.5025		1.8599
H8	2.6663	2.1153	1.0914	3.8762	2.3708	3.0998	1.8599

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.665	C1	C2	H6	116.911
C2	C1	O4	124.248	C2	C1	H5	114.936
C2	C3	H7	122.168	C2	C3	H8	120.745
C3	C2	H6	122.425	O4	C1	H5	120.816
H7	C3	H8	117.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.599
2	C	1.032
3	C	0.362
4	O	-0.528
5	H	-0.231
6	H	-0.492
7	H	-0.347
8	H	-0.395

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

	x	y	z	Total
	2.619	2.214	0.000	3.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.720	-2.786	0.000
y	-2.786	-24.019	0.000
z	0.000	0.000	-25.052

Traceless
	x	y	z
x	-0.184	-2.786	0.000
y	-2.786	0.867	0.000
z	0.000	0.000	-0.683

Polar
3z²-r²	-1.366
x²-y²	-0.701
xy	-2.786
xz	0.000
yz	0.000

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

	x	y	z
x	7.748	1.783	0.000
y	1.783	7.274	0.000
z	0.000	0.000	4.160

<r²> (average value of r²) Å²

<r²>	83.637
(<r²>)^1/2	9.145

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.882863
Energy at 298.15K
HF Energy	-191.882863
Nuclear repulsion energy	104.510679

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 mPW1PW91/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'	3281	3145	1.25	54.81	0.62	0.77
2	A'	3203	3069	9.95	126.99	0.22	0.36
3	A'	3174	3042	4.94	68.61	0.10	0.18
4	A'	2948	2825	129.15	175.77	0.28	0.44
5	A'	1802	1726	129.11	20.78	0.61	0.76
6	A'	1690	1620	72.03	73.40	0.13	0.23
7	A'	1430	1370	41.49	5.33	0.75	0.86
8	A'	1415	1356	4.75	9.79	0.10	0.18
9	A'	1309	1254	2.53	20.52	0.27	0.43
10	A'	1065	1021	3.64	3.00	0.72	0.84
11	A'	949	909	60.91	7.13	0.08	0.15
12	A'	682	653	13.39	0.70	0.75	0.86
13	A'	281	269	7.07	3.50	0.33	0.50
14	A"	1040	997	0.01	4.82	0.75	0.86
15	A"	1028	985	48.30	0.46	0.75	0.86
16	A"	1016	973	2.54	0.40	0.75	0.86
17	A"	558	535	10.53	0.83	0.75	0.86
18	A"	152	146	6.49	0.21	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13509.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12946.5 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.76486	0.20780	0.16340

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.291
C2	0.000	0.895
C3	1.332	0.776
O4	-0.498	-1.439
H5	-1.979	-0.072
H6	-0.482	1.874
H7	1.985	1.647
H8	1.792	-0.213

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4813	2.4629	1.2120	1.1135	2.2025	3.4652	2.6806
C2	1.4813		1.3375	2.3860	2.2027	1.0913	2.1226	2.1064
C3	2.4629	1.3375		2.8726	3.4182	2.1208	1.0888	1.0900
O4	1.2120	2.3860	2.8726		2.0158	3.3124	3.9605	2.5971
H5	1.1135	2.2027	3.4182	2.0158		2.4548	4.3207	3.7738
H6	2.2025	1.0913	2.1208	3.3124	2.4548		2.4774	3.0862
H7	3.4652	2.1226	1.0888	3.9605	4.3207	2.4774		1.8699
H8	2.6806	2.1064	1.0900	2.5971	3.7738	3.0862	1.8699

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.708	C1	C2	H6	116.955
C2	C1	O4	124.416	C2	C1	H5	115.455
C2	C3	H7	121.718	C2	C3	H8	120.050
C3	C2	H6	121.337	O4	C1	H5	120.129
H7	C3	H8	118.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.589
2	C	0.932
3	C	0.394
4	O	-0.526
5	H	-0.181
6	H	-0.517
7	H	-0.345
8	H	-0.346

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

	x	y	z	Total
	0.253	2.803	0.000	2.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.185	-0.672	0.000
y	-0.672	-26.500	0.000
z	0.000	0.000	-25.020

Traceless
	x	y	z
x	5.575	-0.672	0.000
y	-0.672	-3.897	0.000
z	0.000	0.000	-1.677

Polar
3z²-r²	-3.355
x²-y²	6.315
xy	-0.672
xz	0.000
yz	0.000

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

	x	y	z
x	7.859	0.627	0.000
y	0.627	6.632	0.000
z	0.000	0.000	4.149

<r²> (average value of r²) Å²

<r²>	75.342
(<r²>)^1/2	8.680

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)