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/6-31G**

	hartrees
Energy at 0K	-191.680641
Energy at 298.15K
HF Energy	-191.680641
Nuclear repulsion energy	102.265704

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/6-31G**

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'	3183	3140	5.80	68.66	0.54	0.70
2	A'	3126	3083	2.58	101.87	0.31	0.47
3	A'	3084	3042	5.44	72.95	0.10	0.18
4	A'	2789	2751	114.37	92.53	0.29	0.45
5	A'	1743	1719	182.26	50.19	0.40	0.57
6	A'	1643	1620	3.00	22.54	0.20	0.33
7	A'	1414	1395	10.67	6.01	0.54	0.70
8	A'	1353	1335	5.75	21.70	0.45	0.62
9	A'	1258	1240	3.76	6.42	0.36	0.52
10	A'	1140	1124	31.80	10.75	0.65	0.79
11	A'	899	886	18.95	1.88	0.16	0.28
12	A'	557	549	5.27	6.12	0.36	0.53
13	A'	307	303	7.90	0.98	0.34	0.50
14	A"	1009	995	9.93	1.82	0.75	0.86
15	A"	982	969	8.01	4.44	0.75	0.86
16	A"	948	935	32.64	0.15	0.75	0.86
17	A"	592	584	7.19	3.94	0.75	0.86
18	A"	169	167	2.78	1.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13098.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12919.1 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/6-31G**

A	B	C
1.57794	0.15312	0.13958

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.723
C3	1.222	1.290
O4	-1.228	-1.332
H5	0.825	-1.307
H6	-0.922	1.315
H7	1.367	2.373
H8	2.125	0.668

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4769	2.4554	1.2254	1.1256	2.2002	3.4688	2.6798
C2	1.4769		1.3470	2.3937	2.1913	1.0954	2.1426	2.1260
C3	2.4554	1.3470		3.5877	2.6268	2.1441	1.0931	1.0964
O4	1.2254	2.3937	3.5877		2.0523	2.6642	4.5229	3.9038
H5	1.1256	2.1913	2.6268	2.0523		3.1503	3.7197	2.3648
H6	2.2002	1.0954	2.1441	2.6642	3.1503		2.5217	3.1151
H7	3.4688	2.1426	1.0931	4.5229	3.7197	2.5217		1.8660
H8	2.6798	2.1260	1.0964	3.9038	2.3648	3.1151	1.8660

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.736	C1	C2	H6	116.822
C2	C1	O4	124.430	C2	C1	H5	114.026
C2	C3	H7	122.487	C2	C3	H8	120.599
C3	C2	H6	122.442	O4	C1	H5	121.544
H7	C3	H8	116.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.238
2	C	-0.074
3	C	-0.247
4	O	-0.379
5	H	0.067
6	H	0.125
7	H	0.138
8	H	0.131

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

	x	y	z	Total
	2.239	2.053	0.000	3.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.902	-2.278	0.000
y	-2.278	-23.517	0.000
z	0.000	0.000	-24.348

Traceless
	x	y	z
x	0.030	-2.278	0.000
y	-2.278	0.608	0.000
z	0.000	0.000	-0.638

Polar
3z²-r²	-1.277
x²-y²	-0.385
xy	-2.278
xz	0.000
yz	0.000

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

	x	y	z
x	6.851	1.703	0.000
y	1.703	6.486	0.000
z	0.000	0.000	2.158

<r²> (average value of r²) Å²

<r²>	84.167
(<r²>)^1/2	9.174

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-191.677915
Energy at 298.15K
HF Energy	-191.677915
Nuclear repulsion energy	103.856086

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/6-31G**

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'	3195	3151	2.36	56.18	0.63	0.78
2	A'	3112	3069	11.20	135.28	0.21	0.35
3	A'	3094	3051	5.80	45.23	0.17	0.29
4	A'	2825	2786	160.12	155.03	0.32	0.49
5	A'	1746	1722	80.21	10.14	0.52	0.68
6	A'	1628	1606	66.30	42.12	0.24	0.39
7	A'	1397	1377	22.68	10.40	0.72	0.84
8	A'	1383	1364	16.69	7.75	0.24	0.39
9	A'	1275	1257	2.34	15.20	0.46	0.63
10	A'	1035	1020	4.79	5.46	0.72	0.84
11	A'	920	908	55.45	5.91	0.21	0.35
12	A'	662	653	7.76	0.67	0.74	0.85
13	A'	277	274	6.87	3.14	0.46	0.63
14	A"	1001	987	17.60	5.19	0.75	0.86
15	A"	997	983	9.23	4.16	0.75	0.86
16	A"	957	944	15.94	0.17	0.75	0.86
17	A"	541	533	6.48	6.96	0.75	0.86
18	A"	188	185	5.92	1.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13114.4 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12934.8 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 PBEPBE/6-31G**

A	B	C
0.74730	0.20680	0.16197

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.894	-0.284
C2	0.000	0.904
C3	1.340	0.769
O4	-0.500	-1.446
H5	-1.991	-0.051
H6	-0.478	1.891
H7	2.014	1.629
H8	1.779	-0.234

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4873	2.4696	1.2267	1.1220	2.2148	3.4808	2.6737
C2	1.4873		1.3467	2.4029	2.2086	1.0963	2.1402	2.1123
C3	2.4696	1.3467		2.8792	3.4306	2.1361	1.0930	1.0949
O4	1.2267	2.4029	2.8792		2.0423	3.3371	3.9718	2.5813
H5	1.1220	2.2086	3.4306	2.0423		2.4621	4.3432	3.7751
H6	2.2148	1.0963	2.1361	3.3371	2.4621		2.5051	3.1000
H7	3.4808	2.1402	1.0930	3.9718	4.3432	2.5051		1.8780
H8	2.6737	2.1123	1.0949	2.5813	3.7751	3.1000	1.8780

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.168	C1	C2	H6	117.220
C2	C1	O4	124.314	C2	C1	H5	114.936
C2	C3	H7	122.280	C2	C3	H8	119.442
C3	C2	H6	121.613	O4	C1	H5	120.750
H7	C3	H8	118.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.231
2	C	-0.104
3	C	-0.218
4	O	-0.373
5	H	0.074
6	H	0.109
7	H	0.131
8	H	0.150

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

	x	y	z	Total
	0.354	2.510	0.000	2.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.231	-0.582	0.000
y	-0.582	-25.395	0.000
z	0.000	0.000	-24.324

Traceless
	x	y	z
x	4.629	-0.582	0.000
y	-0.582	-3.118	0.000
z	0.000	0.000	-1.511

Polar
3z²-r²	-3.022
x²-y²	5.164
xy	-0.582
xz	0.000
yz	0.000

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

	x	y	z
x	7.135	0.595	0.000
y	0.595	5.796	0.000
z	0.000	0.000	2.155

<r²> (average value of r²) Å²

<r²>	75.496
(<r²>)^1/2	8.689

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBEPBE/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)