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/cc-pVDZ

	hartrees
Energy at 0K	-191.872623
Energy at 298.15K
HF Energy	-191.872623
Nuclear repulsion energy	103.019029

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3136	3.29
2	A'	3214	3080	1.42
3	A'	3166	3034	4.14
4	A'	2904	2783	101.90
5	A'	1834	1758	233.55
6	A'	1710	1638	2.22
7	A'	1439	1379	12.51
8	A'	1379	1322	7.29
9	A'	1286	1232	5.43
10	A'	1170	1121	32.53
11	A'	922	883	18.55
12	A'	574	550	6.48
13	A'	312	299	9.05
14	A"	1043	1000	4.26
15	A"	1030	987	12.13
16	A"	994	953	34.21
17	A"	612	587	8.53
18	A"	174	167	3.59

Unscaled Zero Point Vibrational Energy (zpe) 13517.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12953.3 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/cc-pVDZ

A	B	C
1.59383	0.15538	0.14157

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.718
C3	1.211	1.284
O4	-1.214	-1.321
H5	0.817	-1.310
H6	-0.922	1.304
H7	1.347	2.366
H8	2.115	0.669

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4726	2.4451	1.2083	1.1202	2.1906	3.4548	2.6723
C2	1.4726		1.3364	2.3734	2.1864	1.0925	2.1287	2.1158
C3	2.4451	1.3364		3.5591	2.6236	2.1331	1.0907	1.0938
O4	1.2083	2.3734	3.5591		2.0314	2.6410	4.4898	3.8789
H5	1.1202	2.1864	2.6236	2.0314		3.1395	3.7141	2.3667
H6	2.1906	1.0925	2.1331	2.6410	3.1395		2.5061	3.1031
H7	3.4548	2.1287	1.0907	4.4898	3.7141	2.5061		1.8628
H8	2.6723	2.1158	1.0938	3.8789	2.3667	3.1031	1.8628

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.947	C1	C2	H6	116.516
C2	C1	O4	124.279	C2	C1	H5	114.287
C2	C3	H7	122.250	C2	C3	H8	120.734
C3	C2	H6	122.537	O4	C1	H5	121.433
H7	C3	H8	117.016

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.181
2	C	-0.126
3	C	0.006
4	O	-0.216
5	H	-0.001
6	H	0.035
7	H	0.066
8	H	0.056

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

	x	y	z	Total
	2.300	1.975	0.000	3.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.961	-2.363	0.000
y	-2.363	-23.625	0.000
z	0.000	0.000	-24.494

Traceless
	x	y	z
x	0.098	-2.363	0.000
y	-2.363	0.603	0.000
z	0.000	0.000	-0.701

Polar
3z²-r²	-1.403
x²-y²	-0.336
xy	-2.363
xz	0.000
yz	0.000

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

	x	y	z
x	6.865	1.620	0.000
y	1.620	6.295	0.000
z	0.000	0.000	2.364

<r²> (average value of r²) Å²

<r²>	83.298
(<r²>)^1/2	9.127

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-191.870172
Energy at 298.15K
HF Energy	-191.870172
Nuclear repulsion energy	104.661462

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/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'	3285	3148	0.82	57.86	0.64	0.78
2	A'	3204	3071	9.36	124.99	0.24	0.39
3	A'	3175	3042	4.10	59.49	0.13	0.23
4	A'	2935	2812	146.83	173.07	0.31	0.47
5	A'	1831	1755	119.09	13.18	0.57	0.73
6	A'	1700	1629	64.04	46.42	0.21	0.34
7	A'	1429	1369	25.48	9.41	0.64	0.78
8	A'	1408	1349	19.79	6.13	0.28	0.43
9	A'	1306	1252	2.72	16.36	0.42	0.59
10	A'	1064	1019	5.03	4.63	0.71	0.83
11	A'	951	912	58.90	4.47	0.19	0.32
12	A'	683	655	11.08	0.70	0.72	0.84
13	A'	287	275	7.02	3.22	0.46	0.63
14	A"	1046	1003	4.40	8.44	0.75	0.86
15	A"	1029	986	27.12	0.31	0.75	0.86
16	A"	1010	968	11.57	0.35	0.75	0.86
17	A"	565	542	8.30	5.36	0.75	0.86
18	A"	187	179	6.49	0.82	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13547.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12982.4 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 mPW1PW91/cc-pVDZ

A	B	C
0.75940	0.20997	0.16449

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.288
C2	0.000	0.899
C3	1.330	0.763
O4	-0.495	-1.431
H5	-1.982	-0.061
H6	-0.475	1.883
H7	2.000	1.623
H8	1.767	-0.238

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4823	2.4538	1.2095	1.1172	2.2099	3.4630	2.6560
C2	1.4823		1.3365	2.3824	2.2025	1.0928	2.1270	2.1016
C3	2.4538	1.3365		2.8533	3.4126	2.1243	1.0906	1.0923
O4	1.2095	2.3824	2.8533		2.0224	3.3147	3.9436	2.5575
H5	1.1172	2.2025	3.4126	2.0224		2.4601	4.3237	3.7537
H6	2.2099	1.0928	2.1243	3.3147	2.4601		2.4890	3.0869
H7	3.4630	2.1270	1.0906	3.9436	4.3237	2.4890		1.8753
H8	2.6560	2.1016	1.0923	2.5575	3.7537	3.0869	1.8753

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.952	C1	C2	H6	117.418
C2	C1	O4	124.202	C2	C1	H5	115.114
C2	C3	H7	122.085	C2	C3	H8	119.493
C3	C2	H6	121.631	O4	C1	H5	120.684
H7	C3	H8	118.422

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.190
2	C	-0.177
3	C	0.039
4	O	-0.213
5	H	0.009
6	H	0.024
7	H	0.061
8	H	0.066

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

	x	y	z	Total
	0.248	2.512	0.000	2.524
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.082	-0.601	0.000
y	-0.601	-25.602	0.000
z	0.000	0.000	-24.471

Traceless
	x	y	z
x	4.954	-0.601	0.000
y	-0.601	-3.326	0.000
z	0.000	0.000	-1.629

Polar
3z²-r²	-3.257
x²-y²	5.520
xy	-0.601
xz	0.000
yz	0.000

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

	x	y	z
x	7.130	0.456	0.000
y	0.456	5.596	0.000
z	0.000	0.000	2.361

<r²> (average value of r²) Å²

<r²>	74.649
(<r²>)^1/2	8.640

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)