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 PBEPBE/STO-3G

	hartrees
Energy at 0K	-189.196226
Energy at 298.15K
HF Energy	-189.196226
Nuclear repulsion energy	100.088838

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 PBEPBE/STO-3G

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'	3471	3172	0.43	37.85	0.68	0.81
2	A'	3382	3090	1.86	49.97	0.27	0.43
3	A'	3318	3031	16.67	35.84	0.13	0.23
4	A'	3057	2793	45.90	37.93	0.37	0.54
5	A'	1749	1598	35.30	45.92	0.21	0.35
6	A'	1736	1586	4.44	3.56	0.62	0.77
7	A'	1510	1379	8.14	13.81	0.41	0.58
8	A'	1421	1298	3.32	18.67	0.59	0.75
9	A'	1345	1229	0.06	7.62	0.57	0.72
10	A'	1163	1062	18.22	12.18	0.71	0.83
11	A'	930	850	21.91	0.32	0.07	0.13
12	A'	547	499	1.71	4.37	0.40	0.57
13	A'	305	278	2.82	0.49	0.34	0.51
14	A"	1074	981	10.09	0.02	0.75	0.86
15	A"	968	884	16.24	0.23	0.75	0.86
16	A"	948	866	0.84	2.93	0.75	0.86
17	A"	588	538	6.85	2.42	0.75	0.86
18	A"	155	141	0.62	0.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13831.9 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 12636.9 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 PBEPBE/STO-3G

A	B	C
1.54763	0.14545	0.13295

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.133	-0.770
C2	0.000	0.744
C3	1.208	1.351
O4	-1.232	-1.401
H5	0.878	-1.290
H6	-0.938	1.331
H7	1.322	2.449
H8	2.141	0.759

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5204	2.5099	1.2666	1.1368	2.2502	3.5327	2.7403
C2	1.5204		1.3520	2.4735	2.2160	1.1062	2.1572	2.1408
C3	2.5099	1.3520		3.6777	2.6623	2.1459	1.1035	1.1049
O4	1.2666	2.4735	3.6777		2.1122	2.7477	4.6196	4.0047
H5	1.1368	2.2160	2.6623	2.1122		3.1888	3.7656	2.4074
H6	2.2502	1.1062	2.1459	2.7477	3.1888		2.5211	3.1312
H7	3.5327	2.1572	1.1035	4.6196	3.7656	2.5211		1.8778
H8	2.7403	2.1408	1.1049	4.0047	2.4074	3.1312	1.8778

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.699	C1	C2	H6	117.017
C2	C1	O4	124.876	C2	C1	H5	112.210
C2	C3	H7	122.605	C2	C3	H8	120.909
C3	C2	H6	121.284	O4	C1	H5	122.914
H7	C3	H8	116.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	-0.097
3	C	-0.149
4	O	-0.147
5	H	0.059
6	H	0.093
7	H	0.093
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
	1.358	1.191	0.000	1.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.814	-1.612	0.000
y	-1.612	-21.761	0.000
z	0.000	0.000	-22.217

Traceless
	x	y	z
x	0.175	-1.612	0.000
y	-1.612	0.254	0.000
z	0.000	0.000	-0.429

Polar
3z²-r²	-0.858
x²-y²	-0.052
xy	-1.612
xz	0.000
yz	0.000

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

	x	y	z
x	4.108	1.432	0.000
y	1.432	4.013	0.000
z	0.000	0.000	0.760

<r²> (average value of r²) Å²

<r²>	86.222
(<r²>)^1/2	9.286

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-189.194728
Energy at 298.15K
HF Energy	-189.194728
Nuclear repulsion energy	101.700941

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 PBEPBE/STO-3G

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'	3475	3175	0.91	34.37	0.67	0.80
2	A'	3376	3084	0.86	54.58	0.26	0.42
3	A'	3317	3031	14.25	32.29	0.14	0.25
4	A'	3072	2807	59.92	65.60	0.36	0.53
5	A'	1781	1627	4.02	0.64	0.33	0.50
6	A'	1691	1545	37.47	36.65	0.26	0.41
7	A'	1491	1362	18.54	15.85	0.38	0.55
8	A'	1442	1318	9.47	9.95	0.71	0.83
9	A'	1350	1234	0.81	13.31	0.60	0.75
10	A'	1083	990	2.96	5.11	0.75	0.86
11	A'	927	847	35.32	3.09	0.23	0.37
12	A'	667	609	3.61	1.24	0.75	0.86
13	A'	241	220	1.79	2.39	0.49	0.66
14	A"	1067	975	10.14	0.01	0.75	0.86
15	A"	974	890	14.03	0.44	0.75	0.86
16	A"	953	871	0.36	3.89	0.75	0.86
17	A"	541	494	6.46	3.57	0.75	0.86
18	A"	186	170	2.40	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13817.3 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 12623.5 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 PBEPBE/STO-3G

A	B	C
0.72785	0.19596	0.15439

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.908	-0.303
C2	0.000	0.923
C3	1.348	0.817
O4	-0.497	-1.502
H5	-2.011	-0.037
H6	-0.497	1.911
H7	2.016	1.695
H8	1.825	-0.180

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5255	2.5181	1.2670	1.1355	2.2518	3.5411	2.7356
C2	1.5255		1.3520	2.4750	2.2286	1.1061	2.1586	2.1326
C3	2.5181	1.3520		2.9627	3.4659	2.1451	1.1034	1.1052
O4	1.2670	2.4750	2.9627		2.1072	3.4127	4.0660	2.6718
H5	1.1355	2.2286	3.4659	2.1072		2.4670	4.3838	3.8393
H6	2.2518	1.1061	2.1451	3.4127	2.4670		2.5224	3.1251
H7	3.5411	2.1586	1.1034	4.0660	4.3838	2.5224		1.8847
H8	2.7356	2.1326	1.1052	2.6718	3.8393	3.1251	1.8847

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.005	C1	C2	H6	116.771
C2	C1	O4	124.570	C2	C1	H5	112.941
C2	C3	H7	122.756	C2	C3	H8	120.098
C3	C2	H6	121.223	O4	C1	H5	122.489
H7	C3	H8	117.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.057
2	C	-0.099
3	C	-0.147
4	O	-0.149
5	H	0.061
6	H	0.086
7	H	0.092
8	H	0.098

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

	x	y	z	Total
	0.119	1.523	0.000	1.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.608	-0.386	0.000
y	-0.386	-22.826	0.000
z	0.000	0.000	-22.212

Traceless
	x	y	z
x	2.911	-0.386	0.000
y	-0.386	-1.916	0.000
z	0.000	0.000	-0.995

Polar
3z²-r²	-1.990
x²-y²	3.218
xy	-0.386
xz	0.000
yz	0.000

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

	x	y	z
x	4.244	0.512	0.000
y	0.512	3.550	0.000
z	0.000	0.000	0.759

<r²> (average value of r²) Å²

<r²>	77.227
(<r²>)^1/2	8.788

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBEPBE/STO-3G

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: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)