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/daug-cc-pVTZ

	hartrees
Energy at 0K	-190.838135
Energy at 298.15K
HF Energy	-190.838135
Nuclear repulsion energy	104.226672

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/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'	3373	3051	6.50	57.97	0.51	0.67
2	A'	3331	3013	0.98	92.57	0.33	0.50
3	A'	3285	2972	6.96	67.44	0.10	0.18
4	A'	3098	2802	69.12	81.67	0.27	0.43
5	A'	1975	1787	381.81	104.21	0.32	0.49
6	A'	1818	1644	1.94	77.24	0.11	0.19
7	A'	1576	1426	10.10	8.88	0.39	0.56
8	A'	1503	1359	10.07	25.75	0.26	0.41
9	A'	1404	1270	1.36	19.11	0.16	0.27
10	A'	1260	1140	48.72	15.22	0.63	0.77
11	A'	986	892	24.45	1.74	0.06	0.11
12	A'	610	552	6.35	5.44	0.14	0.24
13	A'	349	316	14.00	1.25	0.34	0.51
14	A"	1148	1039	0.00	5.50	0.75	0.86
15	A"	1129	1021	0.95	3.49	0.75	0.86
16	A"	1114	1008	68.52	0.87	0.75	0.86
17	A"	664	601	12.85	1.16	0.75	0.86
18	A"	174	158	6.89	0.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14398.2 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 13024.6 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/daug-cc-pVTZ

A	B	C
1.62711	0.15830	0.14427

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.751
C2	0.000	0.718
C3	1.193	1.279
O4	-1.193	-1.310
H5	0.789	-1.315
H6	-0.907	1.294
H7	1.319	2.344
H8	2.088	0.684

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4770	2.4336	1.1839	1.0950	2.1805	3.4262	2.6588
C2	1.4770		1.3178	2.3533	2.1806	1.0739	2.0938	2.0886
C3	2.4336	1.3178		3.5207	2.6245	2.0992	1.0729	1.0751
O4	1.1839	2.3533	3.5207		1.9827	2.6196	4.4347	3.8402
H5	1.0950	2.1806	2.6245	1.9827		3.1111	3.6969	2.3838
H6	2.1805	1.0739	2.0992	2.6196	3.1111		2.4612	3.0564
H7	3.4262	2.0938	1.0729	4.4347	3.6969	2.4612		1.8296
H8	2.6588	2.0886	1.0751	3.8402	2.3838	3.0564	1.8296

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.994	C1	C2	H6	116.591
C2	C1	O4	123.990	C2	C1	H5	115.144
C2	C3	H7	121.949	C2	C3	H8	121.250
C3	C2	H6	122.415	O4	C1	H5	120.867
H7	C3	H8	116.801

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.029
2	C	0.100
3	C	-1.903
4	O	-1.087
5	H	0.705
6	H	0.868
7	H	0.554
8	H	0.734

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

	x	y	z	Total
	2.852	2.189	0.000	3.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.775	-3.068	0.000
y	-3.068	-24.246	0.000
z	0.000	0.000	-25.264

Traceless
	x	y	z
x	-0.021	-3.068	0.000
y	-3.068	0.774	0.000
z	0.000	0.000	-0.753

Polar
3z²-r²	-1.506
x²-y²	-0.529
xy	-3.068
xz	0.000
yz	0.000

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

	x	y	z
x	7.370	1.715	0.000
y	1.715	6.638	0.000
z	0.000	0.000	4.121

<r²> (average value of r²) Å²

<r²>	82.462
(<r²>)^1/2	9.081

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-190.834054
Energy at 298.15K
HF Energy	-190.834054
Nuclear repulsion energy	105.666533

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/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'	3386	3063	2.34	48.23	0.67	0.81
2	A'	3318	3001	10.68	121.99	0.21	0.35
3	A'	3294	2980	8.51	45.83	0.18	0.30
4	A'	3104	2808	121.31	138.86	0.29	0.45
5	A'	1973	1784	209.48	22.81	0.52	0.68
6	A'	1815	1642	60.21	90.77	0.10	0.17
7	A'	1555	1407	55.85	9.76	0.46	0.63
8	A'	1545	1398	3.46	9.26	0.10	0.19
9	A'	1419	1283	4.79	31.16	0.23	0.37
10	A'	1158	1047	6.17	4.04	0.64	0.78
11	A'	983	889	73.20	8.00	0.07	0.12
12	A'	734	664	22.16	0.78	0.75	0.85
13	A'	306	276	7.57	3.54	0.36	0.53
14	A"	1156	1045	0.75	9.28	0.75	0.86
15	A"	1141	1032	40.81	0.49	0.75	0.86
16	A"	1110	1004	20.31	0.51	0.75	0.86
17	A"	610	552	12.84	0.47	0.75	0.86
18	A"	139	126	9.04	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14371.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 13000.7 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 HF/daug-cc-pVTZ

A	B	C
0.79602	0.20905	0.16557

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.877	-0.312
C2	0.000	0.888
C3	1.314	0.791
O4	-0.489	-1.431
H5	-1.951	-0.102
H6	-0.490	1.845
H7	1.940	1.663
H8	1.793	-0.169

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4869	2.4534	1.1842	1.0941	2.1916	3.4407	2.6745
C2	1.4869		1.3174	2.3699	2.1885	1.0747	2.0888	2.0816
C3	2.4534	1.3174		2.8611	3.3853	2.0887	1.0732	1.0732
O4	1.1842	2.3699	2.8611		1.9757	3.2756	3.9329	2.6075
H5	1.0941	2.1885	3.3853	1.9757		2.4349	4.2730	3.7451
H6	2.1916	1.0747	2.0887	3.2756	2.4349		2.4363	3.0441
H7	3.4407	2.0888	1.0732	3.9329	4.2730	2.4363		1.8377
H8	2.6745	2.0816	1.0732	2.6075	3.7451	3.0441	1.8377

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.946	C1	C2	H6	116.726
C2	C1	O4	124.667	C2	C1	H5	115.123
C2	C3	H7	121.468	C2	C3	H8	120.750
C3	C2	H6	121.327	O4	C1	H5	120.211
H7	C3	H8	117.782

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.027
2	C	0.194
3	C	-1.528
4	O	-1.307
5	H	0.972
6	H	0.646
7	H	0.521
8	H	0.475

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

	x	y	z	Total
	0.114	2.949	0.000	2.951
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.691	-0.738	0.000
y	-0.738	-27.078	0.000
z	0.000	0.000	-25.228

Traceless
	x	y	z
x	6.462	-0.738	0.000
y	-0.738	-4.618	0.000
z	0.000	0.000	-1.844

Polar
3z²-r²	-3.688
x²-y²	7.386
xy	-0.738
xz	0.000
yz	0.000

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

	x	y	z
x	7.417	0.509	0.000
y	0.509	6.063	0.000
z	0.000	0.000	4.100

<r²> (average value of r²) Å²

<r²>	74.560
(<r²>)^1/2	8.635

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)