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 TPSSh/Def2TZVPP

	hartrees
Energy at 0K	-191.998113
Energy at 298.15K
HF Energy	-191.998113
Nuclear repulsion energy	103.151395

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 TPSSh/Def2TZVPP

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'	3222	3222	6.26	67.96	0.51	0.67
2	A'	3172	3172	2.07	105.25	0.30	0.46
3	A'	3129	3129	6.72	84.93	0.10	0.19
4	A'	2873	2873	97.58	109.77	0.27	0.43
5	A'	1756	1756	242.12	72.36	0.39	0.56
6	A'	1672	1672	2.09	35.44	0.14	0.25
7	A'	1459	1459	10.52	7.66	0.48	0.65
8	A'	1388	1388	5.46	21.64	0.31	0.47
9	A'	1302	1302	2.53	9.34	0.20	0.33
10	A'	1172	1172	39.03	12.78	0.60	0.75
11	A'	919	919	19.86	1.50	0.01	0.03
12	A'	566	566	4.59	6.06	0.26	0.42
13	A'	307	307	9.83	1.20	0.33	0.50
14	A"	1042	1042	15.35	0.38	0.75	0.86
15	A"	1024	1024	2.61	3.10	0.75	0.86
16	A"	1002	1002	37.32	1.49	0.75	0.86
17	A"	613	613	9.43	0.99	0.75	0.86
18	A"	169	169	3.85	0.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13392.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13392.5 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 TPSSh/Def2TZVPP

A	B	C
1.60160	0.15568	0.14189

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.741
C2	0.000	0.721
C3	1.213	1.278
O4	-1.216	-1.320
H5	0.806	-1.305
H6	-0.911	1.310
H7	1.360	2.351
H8	2.106	0.659

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4700	2.4366	1.2123	1.1110	2.1871	3.4411	2.6562
C2	1.4700		1.3347	2.3761	2.1808	1.0846	2.1222	2.1066
C3	2.4366	1.3347		3.5568	2.6151	2.1242	1.0829	1.0858
O4	1.2123	2.3761	3.5568		2.0222	2.6476	4.4844	3.8672
H5	1.1110	2.1808	2.6151	2.0222		3.1284	3.6978	2.3560
H6	2.1871	1.0846	2.1242	2.6476	3.1284		2.4976	3.0859
H7	3.4411	2.1222	1.0829	4.4844	3.6978	2.4976		1.8484
H8	2.6562	2.1066	1.0858	3.8672	2.3560	3.0859	1.8484

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.552	C1	C2	H6	116.973
C2	C1	O4	124.430	C2	C1	H5	114.622
C2	C3	H7	122.420	C2	C3	H8	120.647
C3	C2	H6	122.475	O4	C1	H5	120.948
H7	C3	H8	116.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.169
2	C	-0.076
3	C	-0.090
4	O	-0.268
5	H	0.023
6	H	0.085
7	H	0.086
8	H	0.071

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

	x	y	z	Total
	2.486	2.151	0.000	3.287
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.467	1.799	0.000
y	1.799	6.986	0.000
z	0.000	0.000	3.582

<r²> (average value of r²) Å²

<r²>	83.366
(<r²>)^1/2	9.130

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at TPSSh/Def2TZVPP

	hartrees
Energy at 0K	-191.994585
Energy at 298.15K
HF Energy	-191.994585
Nuclear repulsion energy	104.632734

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 TPSSh/Def2TZVPP

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'	3232	3232	2.73	55.92	0.62	0.76
2	A'	3157	3157	11.80	142.95	0.21	0.35
3	A'	3138	3138	7.49	54.92	0.16	0.27
4	A'	2898	2898	143.03	175.92	0.30	0.46
5	A'	1764	1764	101.93	13.91	0.68	0.81
6	A'	1657	1657	79.58	59.27	0.17	0.28
7	A'	1442	1442	43.17	8.51	0.48	0.65
8	A'	1427	1427	1.12	9.95	0.21	0.35
9	A'	1318	1318	2.63	18.04	0.31	0.47
10	A'	1070	1070	4.81	4.44	0.67	0.81
11	A'	929	929	60.93	5.85	0.12	0.21
12	A'	676	676	11.25	0.92	0.74	0.85
13	A'	275	275	6.75	3.66	0.42	0.59
14	A"	1037	1037	17.64	3.61	0.75	0.86
15	A"	1030	1030	20.07	2.82	0.75	0.86
16	A"	1014	1014	9.90	0.51	0.75	0.86
17	A"	554	554	9.49	1.86	0.75	0.86
18	A"	158	158	6.20	0.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13387.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13387.3 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 TPSSh/Def2TZVPP

A	B	C
0.76795	0.20788	0.16360

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.292
C2	0.000	0.895
C3	1.329	0.779
O4	-0.496	-1.440
H5	-1.973	-0.073
H6	-0.482	1.867
H7	1.979	1.644
H8	1.788	-0.204

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4814	2.4606	1.2128	1.1085	2.1970	3.4587	2.6764
C2	1.4814		1.3340	2.3871	2.1973	1.0856	2.1164	2.0987
C3	2.4606	1.3340		2.8729	3.4098	2.1133	1.0829	1.0842
O4	1.2128	2.3871	2.8729		2.0131	3.3077	3.9550	2.5977
H5	1.1085	2.1973	3.4098	2.0131		2.4465	4.3090	3.7637
H6	2.1970	1.0856	2.1133	3.3077	2.4465		2.4715	3.0732
H7	3.4587	2.1164	1.0829	3.9550	4.3090	2.4715		1.8578
H8	2.6764	2.0987	1.0842	2.5977	3.7637	3.0732	1.8578

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.760	C1	C2	H6	116.870
C2	C1	O4	124.455	C2	C1	H5	115.331
C2	C3	H7	121.906	C2	C3	H8	120.073
C3	C2	H6	121.370	O4	C1	H5	120.214
H7	C3	H8	118.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.180
2	C	-0.110
3	C	-0.081
4	O	-0.278
5	H	0.035
6	H	0.078
7	H	0.087
8	H	0.089

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

	x	y	z	Total
	0.279	2.711	0.000	2.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.653	0.601	0.000
y	0.601	6.320	0.000
z	0.000	0.000	3.571

<r²> (average value of r²) Å²

<r²>	75.159
(<r²>)^1/2	8.669

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: TPSSh/Def2TZVPP

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: TPSSh/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)