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/6-31+G**

	hartrees
Energy at 0K	-191.692751
Energy at 298.15K
HF Energy	-191.692751
Nuclear repulsion energy	102.159134

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/6-31+G**

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'	3180	3144	4.93	77.46	0.54	0.70
2	A'	3123	3087	2.15	110.10	0.30	0.46
3	A'	3082	3047	5.63	85.74	0.12	0.22
4	A'	2812	2780	105.16	119.98	0.33	0.49
5	A'	1716	1696	243.67	84.21	0.39	0.56
6	A'	1631	1612	2.36	41.54	0.11	0.20
7	A'	1409	1393	12.52	6.74	0.51	0.67
8	A'	1342	1327	4.63	21.82	0.37	0.54
9	A'	1256	1241	3.46	9.27	0.17	0.29
10	A'	1144	1131	34.05	10.76	0.65	0.79
11	A'	898	888	20.00	1.84	0.05	0.09
12	A'	557	550	4.94	6.88	0.24	0.39
13	A'	310	306	8.76	1.23	0.35	0.51
14	A"	998	986	18.28	0.82	0.75	0.86
15	A"	980	969	4.69	3.37	0.75	0.86
16	A"	952	941	43.12	2.50	0.75	0.86
17	A"	588	582	10.90	0.94	0.75	0.86
18	A"	166	164	3.51	0.75	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13070.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12921.7 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 PBEPBE/6-31+G**

A	B	C
1.57742	0.15276	0.13928

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.149	-0.746
C2	0.000	0.722
C3	1.223	1.293
O4	-1.228	-1.333
H5	0.818	-1.318
H6	-0.923	1.312
H7	1.361	2.378
H8	2.130	0.677

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4757	2.4580	1.2285	1.1235	2.1990	3.4699	2.6872
C2	1.4757		1.3496	2.3944	2.1980	1.0958	2.1434	2.1306
C3	2.4580	1.3496		3.5926	2.6427	2.1463	1.0935	1.0967
O4	1.2285	2.3944	3.5926		2.0461	2.6629	4.5252	3.9142
H5	1.1235	2.1980	2.6427	2.0461		3.1544	3.7358	2.3882
H6	2.1990	1.0958	2.1463	2.6629	3.1544		2.5206	3.1188
H7	3.4699	2.1434	1.0935	4.5252	3.7358	2.5206		1.8667
H8	2.6872	2.1306	1.0967	3.9142	2.3882	3.1188	1.8667

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.842	C1	C2	H6	116.779
C2	C1	O4	124.354	C2	C1	H5	114.804
C2	C3	H7	122.292	C2	C3	H8	120.781
C3	C2	H6	122.379	O4	C1	H5	120.842
H7	C3	H8	116.926

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.078
2	C	0.222
3	C	-0.425
4	O	-0.351
5	H	0.122
6	H	0.172
7	H	0.172
8	H	0.166

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

	x	y	z	Total
	2.571	2.242	0.000	3.412
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.015	-2.716	0.000
y	-2.716	-24.320	0.000
z	0.000	0.000	-25.387

Traceless
	x	y	z
x	-0.162	-2.716	0.000
y	-2.716	0.881	0.000
z	0.000	0.000	-0.719

Polar
3z²-r²	-1.438
x²-y²	-0.695
xy	-2.716
xz	0.000
yz	0.000

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

	x	y	z
x	7.903	1.987	0.000
y	1.987	7.342	0.000
z	0.000	0.000	3.631

<r²> (average value of r²) Å²

<r²>	84.939
(<r²>)^1/2	9.216

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-191.689203
Energy at 298.15K
HF Energy	-191.689203
Nuclear repulsion energy	103.600179

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/6-31+G**

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'	3191	3155	1.91	61.82	0.62	0.77
2	A'	3108	3072	12.05	158.90	0.22	0.35
3	A'	3091	3056	5.93	50.55	0.20	0.33
4	A'	2840	2808	149.49	195.07	0.33	0.50
5	A'	1723	1703	109.70	19.87	0.67	0.81
6	A'	1618	1599	81.30	66.54	0.16	0.28
7	A'	1390	1374	37.66	7.16	0.73	0.84
8	A'	1378	1362	3.01	9.87	0.17	0.29
9	A'	1271	1257	2.64	19.74	0.28	0.44
10	A'	1036	1024	4.69	3.97	0.72	0.84
11	A'	916	906	58.48	7.41	0.14	0.24
12	A'	661	654	8.47	0.94	0.74	0.85
13	A'	272	269	6.65	4.06	0.39	0.56
14	A"	995	984	12.50	4.52	0.75	0.86
15	A"	986	975	26.31	1.60	0.75	0.86
16	A"	963	952	17.92	1.48	0.75	0.86
17	A"	532	526	10.89	2.15	0.75	0.86
18	A"	161	159	6.41	0.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13065.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12916.8 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/6-31+G**

A	B	C
0.75313	0.20388	0.16045

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.893	-0.289
C2	0.000	0.899
C3	1.344	0.785
O4	-0.505	-1.456
H5	-1.990	-0.062
H6	-0.488	1.881
H7	1.998	1.662
H8	1.810	-0.206

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4868	2.4820	1.2291	1.1205	2.2082	3.4878	2.7041
C2	1.4868		1.3492	2.4085	2.2102	1.0968	2.1386	2.1208
C3	2.4820	1.3492		2.9052	3.4405	2.1357	1.0934	1.0952
O4	1.2291	2.4085	2.9052		2.0368	3.3370	3.9977	2.6302
H5	1.1205	2.2102	3.4405	2.0368		2.4560	4.3448	3.8027
H6	2.2082	1.0968	2.1357	3.3370	2.4560		2.4963	3.1049
H7	3.4878	2.1386	1.0934	3.9977	4.3448	2.4963		1.8773
H8	2.7041	2.1208	1.0952	2.6302	3.8027	3.1049	1.8773

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.055	C1	C2	H6	116.642
C2	C1	O4	124.674	C2	C1	H5	115.203
C2	C3	H7	121.861	C2	C3	H8	120.005
C3	C2	H6	121.303	O4	C1	H5	120.124
H7	C3	H8	118.134

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.037
2	C	0.167
3	C	-0.405
4	O	-0.358
5	H	0.123
6	H	0.152
7	H	0.166
8	H	0.191

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

	x	y	z	Total
	0.371	2.818	0.000	2.842
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.592	-0.643	0.000
y	-0.643	-26.703	0.000
z	0.000	0.000	-25.351

Traceless
	x	y	z
x	5.435	-0.643	0.000
y	-0.643	-3.732	0.000
z	0.000	0.000	-1.704

Polar
3z²-r²	-3.407
x²-y²	6.111
xy	-0.643
xz	0.000
yz	0.000

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

	x	y	z
x	7.944	0.623	0.000
y	0.623	6.699	0.000
z	0.000	0.000	3.617

<r²> (average value of r²) Å²

<r²>	76.611
(<r²>)^1/2	8.753

All results from a given calculation for CH₂CHCHO (Acrolein)

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

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/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)