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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-190.790900
Energy at 298.15K
HF Energy	-190.790900
Nuclear repulsion energy	103.722195

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 HF/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'	3394	3090	6.69	59.36	0.53	0.69
2	A'	3350	3051	1.03	94.07	0.33	0.50
3	A'	3299	3004	6.63	70.41	0.10	0.18
4	A'	3121	2842	67.62	82.77	0.28	0.43
5	A'	1966	1790	385.36	111.44	0.33	0.50
6	A'	1818	1656	2.52	78.51	0.11	0.20
7	A'	1561	1422	11.04	9.33	0.42	0.59
8	A'	1485	1352	9.94	25.20	0.26	0.42
9	A'	1392	1267	1.64	17.23	0.16	0.27
10	A'	1258	1145	47.47	14.71	0.65	0.79
11	A'	983	895	21.61	1.76	0.03	0.07
12	A'	607	553	7.22	5.55	0.15	0.26
13	A'	348	317	14.48	1.29	0.35	0.52
14	A"	1136	1034	0.23	6.04	0.75	0.86
15	A"	1117	1018	15.03	4.57	0.75	0.86
16	A"	1103	1004	55.26	0.08	0.75	0.86
17	A"	658	599	12.81	1.23	0.75	0.86
18	A"	174	159	7.02	0.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14384.8 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 13098.8 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 HF/aug-cc-pVDZ

A	B	C
1.60954	0.15697	0.14303

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.754
C2	0.000	0.719
C3	1.200	1.283
O4	-1.201	-1.313
H5	0.792	-1.324
H6	-0.913	1.299
H7	1.326	2.356
H8	2.103	0.685

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4799	2.4440	1.1903	1.1014	2.1893	3.4426	2.6730
C2	1.4799		1.3265	2.3601	2.1909	1.0814	2.1072	2.1028
C3	2.4440	1.3265		3.5365	2.6393	2.1131	1.0805	1.0825
O4	1.1903	2.3601	3.5365		1.9928	2.6275	4.4554	3.8608
H5	1.1014	2.1909	2.6393	1.9928		3.1280	3.7192	2.3990
H6	2.1893	1.0814	2.1131	2.6275	3.1280		2.4759	3.0771
H7	3.4426	2.1072	1.0805	4.4554	3.7192	2.4759		1.8431
H8	2.6730	2.1028	1.0825	3.8608	2.3990	3.0771	1.8431

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.022	C1	C2	H6	116.605
C2	C1	O4	123.864	C2	C1	H5	115.374
C2	C3	H7	121.864	C2	C3	H8	121.260
C3	C2	H6	122.373	O4	C1	H5	120.763
H7	C3	H8	116.877

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.666
2	C	0.543
3	C	0.516
4	O	-0.661
5	H	-0.152
6	H	-0.389
7	H	-0.253
8	H	-0.270

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

	x	y	z	Total
	2.898	2.217	0.000	3.649
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.918	-3.149	0.000
y	-3.149	-24.318	0.000
z	0.000	0.000	-25.460

Traceless
	x	y	z
x	-0.029	-3.149	0.000
y	-3.149	0.871	0.000
z	0.000	0.000	-0.842

Polar
3z²-r²	-1.683
x²-y²	-0.600
xy	-3.149
xz	0.000
yz	0.000

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

	x	y	z
x	7.468	1.792	0.000
y	1.792	6.669	0.000
z	0.000	0.000	4.115

<r²> (average value of r²) Å²

<r²>	83.150
(<r²>)^1/2	9.119

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-190.786937
Energy at 298.15K
HF Energy	-190.786937
Nuclear repulsion energy	105.183478

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 HF/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'	3408	3103	2.34	50.32	0.68	0.81
2	A'	3336	3037	11.28	119.29	0.22	0.37
3	A'	3308	3012	7.93	52.04	0.16	0.27
4	A'	3128	2848	119.06	140.82	0.29	0.45
5	A'	1962	1786	209.56	23.14	0.53	0.69
6	A'	1818	1656	64.01	94.28	0.10	0.18
7	A'	1543	1405	55.36	8.24	0.54	0.70
8	A'	1527	1391	2.86	9.93	0.10	0.18
9	A'	1408	1282	4.42	29.80	0.25	0.39
10	A'	1148	1046	5.93	3.82	0.69	0.82
11	A'	991	903	70.88	8.42	0.08	0.14
12	A'	730	664	23.61	0.88	0.74	0.85
13	A'	304	277	7.82	3.61	0.38	0.55
14	A"	1143	1041	5.92	9.87	0.75	0.86
15	A"	1132	1031	36.72	0.05	0.75	0.86
16	A"	1093	996	20.00	0.83	0.75	0.86
17	A"	604	550	13.03	0.58	0.75	0.86
18	A"	144	131	9.04	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14363.5 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 13079.4 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 HF/aug-cc-pVDZ

A	B	C
0.78564	0.20786	0.16437

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.882	-0.309
C2	0.000	0.891
C3	1.322	0.789
O4	-0.493	-1.434
H5	-1.963	-0.098
H6	-0.489	1.856
H7	1.955	1.665
H8	1.800	-0.180

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4893	2.4625	1.1907	1.1006	2.2005	3.4561	2.6856
C2	1.4893		1.3261	2.3766	2.1978	1.0822	2.1025	2.0950
C3	2.4625	1.3261		2.8694	3.4023	2.1027	1.0807	1.0806
O4	1.1907	2.3766	2.8694		1.9861	3.2903	3.9487	2.6132
H5	1.1006	2.1978	3.4023	1.9861		2.4476	4.2960	3.7638
H6	2.2005	1.0822	2.1027	3.2903	2.4476		2.4518	3.0644
H7	3.4561	2.1025	1.0807	3.9487	4.2960	2.4518		1.8515
H8	2.6856	2.0950	1.0806	2.6132	3.7638	3.0644	1.8515

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.900	C1	C2	H6	116.796
C2	C1	O4	124.573	C2	C1	H5	115.298
C2	C3	H7	121.418	C2	C3	H8	120.691
C3	C2	H6	121.304	O4	C1	H5	120.128
H7	C3	H8	117.891

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.673
2	C	0.469
3	C	0.537
4	O	-0.664
5	H	-0.104
6	H	-0.417
7	H	-0.249
8	H	-0.246

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

	x	y	z	Total
	0.120	2.992	0.000	2.995
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.712	-0.753	0.000
y	-0.753	-27.208	0.000
z	0.000	0.000	-25.425

Traceless
	x	y	z
x	6.604	-0.753	0.000
y	-0.753	-4.640	0.000
z	0.000	0.000	-1.965

Polar
3z²-r²	-3.929
x²-y²	7.496
xy	-0.753
xz	0.000
yz	0.000

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

	x	y	z
x	7.502	0.504	0.000
y	0.504	6.088	0.000
z	0.000	0.000	4.103

<r²> (average value of r²) Å²

<r²>	75.092
(<r²>)^1/2	8.666

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)