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 B3LYP/STO-3G

	hartrees
Energy at 0K	-189.414309
Energy at 298.15K
HF Energy	-189.414309
Nuclear repulsion energy	100.579406

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 B3LYP/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'	3537	3156	0.41	38.72	0.69	0.82
2	A'	3449	3078	2.70	50.15	0.28	0.43
3	A'	3385	3020	19.33	34.42	0.13	0.23
4	A'	3172	2830	37.50	36.03	0.36	0.53
5	A'	1807	1612	35.09	51.81	0.21	0.35
6	A'	1787	1594	4.91	3.10	0.68	0.81
7	A'	1551	1384	7.11	15.18	0.42	0.59
8	A'	1457	1300	5.34	18.80	0.61	0.76
9	A'	1379	1231	0.28	8.47	0.55	0.71
10	A'	1192	1064	18.87	13.05	0.71	0.83
11	A'	953	850	20.39	0.26	0.18	0.31
12	A'	559	499	2.21	3.89	0.39	0.56
13	A'	315	281	3.63	0.42	0.36	0.53
14	A"	1106	987	8.94	0.00	0.75	0.86
15	A"	1012	903	15.69	0.45	0.75	0.86
16	A"	976	871	0.78	3.81	0.75	0.86
17	A"	610	544	6.27	3.03	0.75	0.86
18	A"	156	140	1.16	0.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14201.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12673.3 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 B3LYP/STO-3G

A	B	C
1.56008	0.14672	0.13411

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.129	-0.773
C2	0.000	0.742
C3	1.196	1.352
O4	-1.221	-1.396
H5	0.868	-1.298
H6	-0.937	1.318
H7	1.301	2.445
H8	2.130	0.773

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5206	2.5043	1.2570	1.1270	2.2419	3.5210	2.7375
C2	1.5206		1.3428	2.4619	2.2173	1.1001	2.1426	2.1305
C3	2.5043	1.3428		3.6596	2.6703	2.1339	1.0977	1.0988
O4	1.2570	2.4619	3.6596		2.0914	2.7286	4.5942	3.9916
H5	1.1270	2.2173	2.6703	2.0914		3.1787	3.7677	2.4252
H6	2.2419	1.1001	2.1339	2.7286	3.1787		2.5056	3.1156
H7	3.5210	2.1426	1.0977	4.5942	3.7677	2.5056		1.8662
H8	2.7375	2.1305	1.0988	3.9916	2.4252	3.1156	1.8662

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.873	C1	C2	H6	116.707
C2	C1	O4	124.560	C2	C1	H5	112.908
C2	C3	H7	122.466	C2	C3	H8	121.193
C3	C2	H6	121.420	O4	C1	H5	122.532
H7	C3	H8	116.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.080
2	C	-0.092
3	C	-0.141
4	O	-0.165
5	H	0.058
6	H	0.088
7	H	0.088
8	H	0.084

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

	x	y	z	Total
	1.415	1.175	0.000	1.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.083	-1.781	0.000
y	-1.781	-21.988	0.000
z	0.000	0.000	-22.188

Traceless
	x	y	z
x	0.005	-1.781	0.000
y	-1.781	0.148	0.000
z	0.000	0.000	-0.153

Polar
3z²-r²	-0.306
x²-y²	-0.095
xy	-1.781
xz	0.000
yz	0.000

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

	x	y	z
x	4.128	1.405	0.000
y	1.405	3.877	0.000
z	0.000	0.000	0.747

<r²> (average value of r²) Å²

<r²>	85.704
(<r²>)^1/2	9.258

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-189.413161
Energy at 298.15K
HF Energy	-189.413161
Nuclear repulsion energy	102.230305

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 B3LYP/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'	3540	3159	0.88	35.34	0.67	0.81
2	A'	3447	3076	1.47	53.40	0.27	0.43
3	A'	3384	3020	16.60	32.03	0.14	0.25
4	A'	3184	2841	48.85	62.90	0.36	0.53
5	A'	1831	1634	3.35	0.61	0.18	0.30
6	A'	1748	1560	36.96	37.85	0.25	0.40
7	A'	1533	1368	16.62	16.13	0.39	0.56
8	A'	1478	1319	12.59	10.03	0.71	0.83
9	A'	1386	1237	1.44	14.58	0.58	0.74
10	A'	1114	994	3.12	4.98	0.75	0.86
11	A'	947	845	34.66	2.85	0.24	0.39
12	A'	684	610	5.71	1.21	0.75	0.86
13	A'	251	224	1.95	2.29	0.50	0.67
14	A"	1100	982	9.18	0.03	0.75	0.86
15	A"	1019	909	13.65	0.60	0.75	0.86
16	A"	981	875	0.30	4.72	0.75	0.86
17	A"	570	509	5.83	3.92	0.75	0.86
18	A"	182	163	2.71	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14190.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12663.2 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 B3LYP/STO-3G

A	B	C
0.73639	0.19773	0.15588

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.906	-0.306
C2	0.000	0.920
C3	1.339	0.817
O4	-0.490	-1.493
H5	-2.003	-0.056
H6	-0.499	1.900
H7	2.000	1.693
H8	1.820	-0.172

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5245	2.5098	1.2576	1.1261	2.2435	3.5273	2.7292
C2	1.5245		1.3429	2.4625	2.2286	1.0998	2.1445	2.1225
C3	2.5098	1.3429		2.9462	3.4544	2.1336	1.0978	1.0992
O4	1.2576	2.4625	2.9462		2.0874	3.3933	4.0438	2.6615
H5	1.1261	2.2286	3.4544	2.0874		2.4675	4.3691	3.8255
H6	2.2435	1.0998	2.1336	3.3933	2.4675		2.5082	3.1098
H7	3.5273	2.1445	1.0978	4.0438	4.3691	2.5082		1.8730
H8	2.7292	2.1225	1.0992	2.6615	3.8255	3.1098	1.8730

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.030	C1	C2	H6	116.563
C2	C1	O4	124.251	C2	C1	H5	113.593
C2	C3	H7	122.642	C2	C3	H8	120.382
C3	C2	H6	121.407	O4	C1	H5	122.156
H7	C3	H8	116.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.079
2	C	-0.094
3	C	-0.138
4	O	-0.167
5	H	0.060
6	H	0.081
7	H	0.087
8	H	0.093

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

	x	y	z	Total
	0.043	1.568	0.000	1.569
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.658	-0.393	0.000
y	-0.393	-23.160	0.000
z	0.000	0.000	-22.183

Traceless
	x	y	z
x	3.014	-0.393	0.000
y	-0.393	-2.239	0.000
z	0.000	0.000	-0.774

Polar
3z²-r²	-1.549
x²-y²	3.502
xy	-0.393
xz	0.000
yz	0.000

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

	x	y	z
x	4.200	0.434	0.000
y	0.434	3.465	0.000
z	0.000	0.000	0.747

<r²> (average value of r²) Å²

<r²>	76.699
(<r²>)^1/2	8.758

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYP/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: B3LYP/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)