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/Def2TZVPP

	hartrees
Energy at 0K	-191.756303
Energy at 298.15K
HF Energy	-191.756303
Nuclear repulsion energy	102.677308

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/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'	3162	3123	4.29	69.73	0.51	0.68
2	A'	3104	3067	2.07	111.26	0.29	0.45
3	A'	3065	3028	5.67	88.42	0.10	0.19
4	A'	2781	2747	104.97	118.19	0.27	0.43
5	A'	1713	1693	220.54	61.93	0.42	0.59
6	A'	1626	1607	2.88	35.62	0.16	0.28
7	A'	1404	1387	12.93	5.86	0.55	0.71
8	A'	1341	1324	5.47	19.99	0.33	0.50
9	A'	1256	1240	3.94	7.48	0.20	0.33
10	A'	1137	1123	34.01	10.88	0.59	0.74
11	A'	896	885	19.06	1.79	0.03	0.06
12	A'	558	551	4.39	6.65	0.27	0.43
13	A'	308	305	8.62	1.22	0.31	0.47
14	A"	1005	992	12.91	0.60	0.75	0.86
15	A"	989	977	3.37	2.92	0.75	0.86
16	A"	960	948	38.05	0.95	0.75	0.86
17	A"	595	587	9.19	0.87	0.75	0.86
18	A"	164	162	3.20	0.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13031.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 12873.3 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 PBEPBE/Def2TZVPP

A	B	C
1.58892	0.15434	0.14068

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.743
C2	0.000	0.722
C3	1.218	1.284
O4	-1.221	-1.327
H5	0.818	-1.307
H6	-0.919	1.313
H7	1.362	2.364
H8	2.116	0.661

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4725	2.4460	1.2188	1.1217	2.1941	3.4562	2.6672
C2	1.4725		1.3411	2.3853	2.1875	1.0924	2.1337	2.1168
C3	2.4460	1.3411		3.5730	2.6219	2.1364	1.0899	1.0932
O4	1.2188	2.3853	3.5730		2.0390	2.6573	4.5056	3.8848
H5	1.1217	2.1875	2.6219	2.0390		3.1432	3.7116	2.3581
H6	2.1941	1.0924	2.1364	2.6573	3.1432		2.5114	3.1038
H7	3.4562	2.1337	1.0899	4.5056	3.7116	2.5114		1.8624
H8	2.6672	2.1168	1.0932	3.8848	2.3581	3.1038	1.8624

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.702	C1	C2	H6	116.839
C2	C1	O4	124.565	C2	C1	H5	114.294
C2	C3	H7	122.405	C2	C3	H8	120.489
C3	C2	H6	122.460	O4	C1	H5	121.142
H7	C3	H8	117.106

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.107
2	C	-0.069
3	C	-0.153
4	O	-0.236
5	H	0.037
6	H	0.106
7	H	0.113
8	H	0.095

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

	x	y	z	Total
	2.381	2.148	0.000	3.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.725	-2.480	0.000
y	-2.480	-24.136	0.000
z	0.000	0.000	-25.031

Traceless
	x	y	z
x	-0.141	-2.480	0.000
y	-2.480	0.741	0.000
z	0.000	0.000	-0.601

Polar
3z²-r²	-1.201
x²-y²	-0.588
xy	-2.480
xz	0.000
yz	0.000

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

	x	y	z
x	7.657	1.787	0.000
y	1.787	7.262	0.000
z	0.000	0.000	3.634

<r²> (average value of r²) Å²

<r²>	84.073
(<r²>)^1/2	9.169

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-191.752684
Energy at 298.15K
HF Energy	-191.752684
Nuclear repulsion energy	104.107017

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/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'	3171	3133	1.71	57.97	0.60	0.75
2	A'	3091	3054	10.81	148.95	0.21	0.35
3	A'	3074	3037	6.13	57.70	0.14	0.25
4	A'	2808	2774	150.97	187.52	0.30	0.46
5	A'	1722	1701	94.10	14.09	0.67	0.80
6	A'	1612	1593	74.79	55.66	0.18	0.30
7	A'	1387	1371	38.79	6.83	0.72	0.84
8	A'	1377	1361	2.82	10.21	0.18	0.31
9	A'	1272	1257	2.64	16.87	0.33	0.49
10	A'	1037	1024	4.46	4.22	0.68	0.81
11	A'	910	899	57.95	6.14	0.13	0.23
12	A'	662	654	8.78	0.82	0.75	0.85
13	A'	274	271	6.58	3.68	0.41	0.58
14	A"	1002	990	8.87	4.74	0.75	0.86
15	A"	993	981	20.48	1.29	0.75	0.86
16	A"	971	960	17.15	0.45	0.75	0.86
17	A"	534	527	9.11	2.30	0.75	0.86
18	A"	153	151	5.38	0.34	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13025.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 12867.5 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/Def2TZVPP

A	B	C
0.76260	0.20549	0.16187

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.293
C2	0.000	0.896
C3	1.336	0.786
O4	-0.500	-1.449
H5	-1.983	-0.064
H6	-0.489	1.874
H7	1.987	1.660
H8	1.801	-0.202

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4842	2.4718	1.2192	1.1188	2.2035	3.4754	2.6902
C2	1.4842		1.3404	2.3980	2.2034	1.0932	2.1284	2.1091
C3	2.4718	1.3404		2.8925	3.4261	2.1246	1.0898	1.0917
O4	1.2192	2.3980	2.8925		2.0290	3.3230	3.9813	2.6172
H5	1.1188	2.2034	3.4261	2.0290		2.4472	4.3281	3.7863
H6	2.2035	1.0932	2.1246	3.3230	2.4472		2.4848	3.0906
H7	3.4754	2.1284	1.0898	3.9813	4.3281	2.4848		1.8712
H8	2.6902	2.1091	1.0917	2.6172	3.7863	3.0906	1.8712

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.026	C1	C2	H6	116.686
C2	C1	O4	124.714	C2	C1	H5	114.939
C2	C3	H7	121.948	C2	C3	H8	119.920
C3	C2	H6	121.288	O4	C1	H5	120.347
H7	C3	H8	118.133

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.116
2	C	-0.103
3	C	-0.148
4	O	-0.245
5	H	0.051
6	H	0.101
7	H	0.115
8	H	0.113

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

	x	y	z	Total
	0.331	2.652	0.000	2.672
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.688	-0.583	0.000
y	-0.583	-26.302	0.000
z	0.000	0.000	-25.006

Traceless
	x	y	z
x	4.966	-0.583	0.000
y	-0.583	-3.455	0.000
z	0.000	0.000	-1.511

Polar
3z²-r²	-3.022
x²-y²	5.614
xy	-0.583
xz	0.000
yz	0.000

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

	x	y	z
x	7.917	0.637	0.000
y	0.637	6.555	0.000
z	0.000	0.000	3.625

<r²> (average value of r²) Å²

<r²>	75.941
(<r²>)^1/2	8.714

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBEPBE/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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)