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/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.933200
Energy at 298.15K
HF Energy	-191.933200
Nuclear repulsion energy	103.545379

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/daug-cc-pVTZ

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'	3250	3250	3.22	64.07	0.51	0.68
2	A'	3199	3199	0.97	99.64	0.28	0.44
3	A'	3154	3154	4.37	83.88	0.08	0.14
4	A'	2908	2908	83.63	108.47	0.27	0.42
5	A'	1805	1805	273.86	85.27	0.37	0.54
6	A'	1696	1696	2.40	50.72	0.12	0.22
7	A'	1457	1457	13.48	6.25	0.46	0.63
8	A'	1390	1390	6.66	20.38	0.29	0.44
9	A'	1302	1302	3.29	9.96	0.15	0.26
10	A'	1180	1180	39.14	12.33	0.61	0.76
11	A'	927	927	19.54	1.56	0.00	0.00
12	A'	576	576	4.82	5.98	0.16	0.28
13	A'	318	318	10.23	1.25	0.32	0.48
14	A"	1043	1043	10.07	0.38	0.75	0.86
15	A"	1037	1037	3.54	2.07	0.75	0.86
16	A"	1008	1008	43.93	2.26	0.75	0.86
17	A"	617	617	10.62	0.63	0.75	0.86
18	A"	169	169	4.41	0.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13517.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13517.4 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/daug-cc-pVTZ

A	B	C
1.61016	0.15691	0.14297

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

Geometric Data calculated at mPW1PW91/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.740
C2	0.000	0.719
C3	1.208	1.273
O4	-1.210	-1.315
H5	0.803	-1.304
H6	-0.910	1.307
H7	1.351	2.345
H8	2.099	0.656

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4666	2.4288	1.2049	1.1090	2.1821	3.4310	2.6480
C2	1.4666		1.3289	2.3670	2.1768	1.0829	2.1139	2.0999
C3	2.4288	1.3289		3.5419	2.6088	2.1179	1.0812	1.0840
O4	1.2049	2.3670	3.5419		2.0132	2.6388	4.4671	3.8515
H5	1.1090	2.1768	2.6088	2.0132		3.1223	3.6897	2.3495
H6	2.1821	1.0829	2.1179	2.6388	3.1223		2.4880	3.0783
H7	3.4310	2.1139	1.0812	4.4671	3.6897	2.4880		1.8470
H8	2.6480	2.0999	1.0840	3.8515	2.3495	3.0783	1.8470

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.567	C1	C2	H6	116.919
C2	C1	O4	124.462	C2	C1	H5	114.664
C2	C3	H7	122.263	C2	C3	H8	120.649
C3	C2	H6	122.514	O4	C1	H5	120.874
H7	C3	H8	117.088

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.447
2	C	-0.188
3	C	-1.240
4	O	-1.070
5	H	0.642
6	H	0.464
7	H	0.429
8	H	0.516

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

	x	y	z	Total
	2.576	2.189	0.000	3.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.603	-2.712	0.000
y	-2.712	-23.959	0.000
z	0.000	0.000	-24.929

Traceless
	x	y	z
x	-0.159	-2.712	0.000
y	-2.712	0.807	0.000
z	0.000	0.000	-0.648

Polar
3z²-r²	-1.296
x²-y²	-0.645
xy	-2.712
xz	0.000
yz	0.000

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

	x	y	z
x	7.669	1.713	0.000
y	1.713	7.239	0.000
z	0.000	0.000	4.174

<r²> (average value of r²) Å²

<r²>	82.892
(<r²>)^1/2	9.105

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.929443
Energy at 298.15K
HF Energy	-191.929443
Nuclear repulsion energy	105.023263

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/daug-cc-pVTZ

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'	3260	3260	1.01	53.60	0.61	0.76
2	A'	3186	3186	8.92	128.84	0.21	0.35
3	A'	3163	3163	4.68	62.46	0.10	0.19
4	A'	2928	2928	128.77	174.33	0.29	0.44
5	A'	1810	1810	129.66	20.88	0.59	0.74
6	A'	1687	1687	69.65	71.22	0.13	0.23
7	A'	1439	1439	45.15	6.08	0.70	0.82
8	A'	1429	1429	2.65	9.80	0.10	0.18
9	A'	1318	1318	2.48	21.28	0.26	0.41
10	A'	1073	1073	4.39	3.29	0.68	0.81
11	A'	941	941	62.73	6.41	0.07	0.12
12	A'	685	685	12.54	0.59	0.75	0.86
13	A'	282	282	6.90	3.45	0.31	0.47
14	A"	1047	1047	1.39	4.34	0.75	0.86
15	A"	1033	1033	38.70	0.27	0.75	0.86
16	A"	1024	1024	9.71	0.92	0.75	0.86
17	A"	560	560	10.38	0.78	0.75	0.86
18	A"	144	144	6.51	0.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13503.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13503.7 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/daug-cc-pVTZ

A	B	C
0.77574	0.20908	0.16469

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

Geometric Data calculated at mPW1PW91/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.882	-0.295
C2	0.000	0.891
C3	1.323	0.779
O4	-0.494	-1.435
H5	-1.967	-0.075
H6	-0.484	1.861
H7	1.969	1.646
H8	1.785	-0.201

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4781	2.4525	1.2050	1.1069	2.1922	3.4486	2.6684
C2	1.4781		1.3281	2.3786	2.1917	1.0836	2.1085	2.0925
C3	2.4525	1.3281		2.8641	3.3993	2.1064	1.0811	1.0826
O4	1.2050	2.3786	2.8641		2.0050	3.2965	3.9443	2.5915
H5	1.1069	2.1917	3.3993	2.0050		2.4393	4.2958	3.7538
H6	2.1922	1.0836	2.1064	3.2965	2.4393		2.4621	3.0655
H7	3.4486	2.1085	1.0811	3.9443	4.2958	2.4621		1.8556
H8	2.6684	2.0925	1.0826	2.5915	3.7538	3.0655	1.8556

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.758	C1	C2	H6	116.855
C2	C1	O4	124.569	C2	C1	H5	115.211
C2	C3	H7	121.799	C2	C3	H8	120.107
C3	C2	H6	121.387	O4	C1	H5	120.220
H7	C3	H8	118.094

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.521
2	C	-0.313
3	C	-1.071
4	O	-1.243
5	H	0.882
6	H	0.442
7	H	0.468
8	H	0.315

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

	x	y	z	Total
	0.247	2.762	0.000	2.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.176	-0.654	0.000
y	-0.654	-26.386	0.000
z	0.000	0.000	-24.899

Traceless
	x	y	z
x	5.467	-0.654	0.000
y	-0.654	-3.848	0.000
z	0.000	0.000	-1.619

Polar
3z²-r²	-3.237
x²-y²	6.210
xy	-0.654
xz	0.000
yz	0.000

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

	x	y	z
x	7.788	0.627	0.000
y	0.627	6.604	0.000
z	0.000	0.000	4.154

<r²> (average value of r²) Å²

<r²>	74.793
(<r²>)^1/2	8.648

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: mPW1PW91/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)