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/TZVP

	hartrees
Energy at 0K	-191.928072
Energy at 298.15K
HF Energy	-191.928072
Nuclear repulsion energy	103.452363

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/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'	3256	3106	3.70	63.62	0.53	0.69
2	A'	3205	3057	1.18	99.03	0.31	0.47
3	A'	3159	3014	4.43	80.24	0.12	0.22
4	A'	2912	2778	92.79	104.92	0.29	0.44
5	A'	1813	1729	261.07	75.87	0.38	0.55
6	A'	1700	1622	2.35	42.82	0.15	0.26
7	A'	1462	1395	13.30	6.20	0.54	0.70
8	A'	1401	1336	7.69	21.43	0.36	0.53
9	A'	1305	1245	2.90	8.69	0.22	0.36
10	A'	1181	1127	38.27	12.97	0.59	0.75
11	A'	928	885	23.82	1.01	0.02	0.04
12	A'	579	552	5.51	5.54	0.31	0.48
13	A'	321	306	9.97	1.04	0.36	0.53
14	A"	1043	995	9.54	2.15	0.75	0.86
15	A"	1029	982	5.80	3.25	0.75	0.86
16	A"	1008	961	51.49	0.89	0.75	0.86
17	A"	614	586	11.39	1.65	0.75	0.86
18	A"	170	162	4.42	0.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13542.0 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 12919.0 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/TZVP

A	B	C
1.61020	0.15651	0.14264

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.742
C2	0.000	0.718
C3	1.206	1.278
O4	-1.209	-1.318
H5	0.805	-1.307
H6	-0.913	1.303
H7	1.343	2.352
H8	2.103	0.668

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4682	2.4336	1.2052	1.1101	2.1827	3.4358	2.6586
C2	1.4682		1.3297	2.3682	2.1798	1.0841	2.1151	2.1040
C3	2.4336	1.3297		3.5459	2.6167	2.1190	1.0823	1.0853
O4	1.2052	2.3682	3.5459		2.0141	2.6377	4.4703	3.8623
H5	1.1101	2.1798	2.6167	2.0141		3.1250	3.6987	2.3640
H6	2.1827	1.0841	2.1190	2.6377	3.1250		2.4883	3.0824
H7	3.4358	2.1151	1.0823	4.4703	3.6987	2.4883		1.8473
H8	2.6586	2.1040	1.0853	3.8623	2.3640	3.0824	1.8473

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.789	C1	C2	H6	116.759
C2	C1	O4	124.422	C2	C1	H5	114.731
C2	C3	H7	122.209	C2	C3	H8	120.873
C3	C2	H6	122.453	O4	C1	H5	120.847
H7	C3	H8	116.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.084
2	C	-0.044
3	C	-0.255
4	O	-0.273
5	H	0.056
6	H	0.152
7	H	0.140
8	H	0.140

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

	x	y	z	Total
	2.568	2.157	0.000	3.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.566	-2.812	0.000
y	-2.812	-23.975	0.000
z	0.000	0.000	-24.928

Traceless
	x	y	z
x	-0.114	-2.812	0.000
y	-2.812	0.772	0.000
z	0.000	0.000	-0.658

Polar
3z²-r²	-1.316
x²-y²	-0.591
xy	-2.812
xz	0.000
yz	0.000

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

	x	y	z
x	7.315	1.847	0.000
y	1.847	6.568	0.000
z	0.000	0.000	3.205

<r²> (average value of r²) Å²

<r²>	83.052
(<r²>)^1/2	9.113

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-191.924870
Energy at 298.15K
HF Energy	-191.924870
Nuclear repulsion energy	104.945962

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/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'	3266	3116	1.11	52.80	0.62	0.77
2	A'	3193	3046	8.81	123.68	0.24	0.39
3	A'	3168	3022	4.34	60.84	0.14	0.25
4	A'	2938	2803	131.95	167.35	0.30	0.47
5	A'	1815	1731	127.81	18.10	0.59	0.75
6	A'	1690	1612	74.08	61.09	0.16	0.27
7	A'	1445	1379	28.98	8.31	0.70	0.83
8	A'	1437	1370	18.57	9.40	0.20	0.33
9	A'	1323	1262	2.37	17.47	0.34	0.50
10	A'	1078	1028	5.28	4.15	0.71	0.83
11	A'	941	898	65.20	4.97	0.18	0.30
12	A'	691	659	10.54	1.05	0.73	0.85
13	A'	286	273	6.95	3.98	0.47	0.64
14	A"	1048	999	3.63	8.29	0.75	0.86
15	A"	1032	985	38.29	0.39	0.75	0.86
16	A"	1020	973	16.51	0.37	0.75	0.86
17	A"	562	536	11.34	2.74	0.75	0.86
18	A"	159	151	7.34	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13545.6 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 12922.5 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/TZVP

A	B	C
0.77457	0.20879	0.16446

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.882	-0.294
C2	0.000	0.892
C3	1.324	0.779
O4	-0.495	-1.436
H5	-1.968	-0.076
H6	-0.485	1.863
H7	1.971	1.647
H8	1.786	-0.202

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4786	2.4540	1.2060	1.1074	2.1933	3.4512	2.6705
C2	1.4786		1.3293	2.3802	2.1933	1.0848	2.1107	2.0947
C3	2.4540	1.3293		2.8662	3.4017	2.1089	1.0823	1.0838
O4	1.2060	2.3802	2.8662		2.0054	3.2989	3.9477	2.5937
H5	1.1074	2.1933	3.4017	2.0054		2.4412	4.2995	3.7567
H6	2.1933	1.0848	2.1089	3.2989	2.4412		2.4653	3.0690
H7	3.4512	2.1107	1.0823	3.9477	4.2995	2.4653		1.8574
H8	2.6705	2.0947	1.0838	2.5937	3.7567	3.0690	1.8574

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.757	C1	C2	H6	116.824
C2	C1	O4	124.595	C2	C1	H5	115.275
C2	C3	H7	121.811	C2	C3	H8	120.118
C3	C2	H6	121.419	O4	C1	H5	120.130
H7	C3	H8	118.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.123
2	C	-0.122
3	C	-0.210
4	O	-0.279
5	H	0.058
6	H	0.142
7	H	0.132
8	H	0.156

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

	x	y	z	Total
	0.257	2.791	0.000	2.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.081	-0.636	0.000
y	-0.636	-26.351	0.000
z	0.000	0.000	-24.887

Traceless
	x	y	z
x	5.538	-0.636	0.000
y	-0.636	-3.867	0.000
z	0.000	0.000	-1.671

Polar
3z²-r²	-3.341
x²-y²	6.270
xy	-0.636
xz	0.000
yz	0.000

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

	x	y	z
x	7.355	0.490	0.000
y	0.490	5.979	0.000
z	0.000	0.000	3.195

<r²> (average value of r²) Å²

<r²>	74.850
(<r²>)^1/2	8.652

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: mPW1PW91/TZVP

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/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)