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/6-311G**

	hartrees
Energy at 0K	-191.968251
Energy at 298.15K
HF Energy	-191.968251
Nuclear repulsion energy	103.098262

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/6-311G**

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'	3221	3114	6.94	70.36	0.54	0.70
2	A'	3168	3063	2.52	108.14	0.34	0.51
3	A'	3129	3025	6.42	77.65	0.13	0.23
4	A'	2864	2769	109.38	111.96	0.29	0.45
5	A'	1786	1726	232.21	58.56	0.45	0.62
6	A'	1680	1624	2.38	30.22	0.19	0.32
7	A'	1454	1405	11.88	6.93	0.57	0.73
8	A'	1390	1343	7.06	19.83	0.42	0.59
9	A'	1295	1252	3.18	8.17	0.25	0.40
10	A'	1166	1127	36.61	11.81	0.54	0.70
11	A'	920	889	23.69	1.01	0.05	0.10
12	A'	573	554	5.75	5.77	0.33	0.49
13	A'	320	310	9.75	1.07	0.36	0.53
14	A"	1040	1006	10.42	1.16	0.75	0.86
15	A"	1028	994	5.60	4.10	0.75	0.86
16	A"	996	963	45.46	0.84	0.75	0.86
17	A"	612	592	10.35	2.21	0.75	0.86
18	A"	172	166	4.04	1.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13406.7 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 12961.6 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/6-311G**

A	B	C
1.60724	0.15511	0.14146

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.148	-0.749
C2	0.000	0.719
C3	1.204	1.292
O4	-1.209	-1.327
H5	0.814	-1.309
H6	-0.919	1.296
H7	1.333	2.368
H8	2.109	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4750	2.4483	1.2085	1.1131	2.1856	3.4507	2.6773
C2	1.4750		1.3339	2.3762	2.1850	1.0856	2.1206	2.1095
C3	2.4483	1.3339		3.5615	2.6302	2.1237	1.0835	1.0865
O4	1.2085	2.3762	3.5615		2.0233	2.6389	4.4849	3.8838
H5	1.1131	2.1850	2.6302	2.0233		3.1291	3.7133	2.3826
H6	2.1856	1.0856	2.1237	2.6389	3.1291		2.4943	3.0885
H7	3.4507	2.1206	1.0835	4.4849	3.7133	2.4943		1.8480
H8	2.6773	2.1095	1.0865	3.8838	2.3826	3.0885	1.8480

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.215	C1	C2	H6	116.378
C2	C1	O4	124.328	C2	C1	H5	114.453
C2	C3	H7	122.278	C2	C3	H8	120.939
C3	C2	H6	122.406	O4	C1	H5	121.218
H7	C3	H8	116.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.186
2	C	-0.167
3	C	-0.168
4	O	-0.286
5	H	0.064
6	H	0.120
7	H	0.131
8	H	0.121

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

	x	y	z	Total
	2.397	2.044	0.000	3.150
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.451	-2.574	0.000
y	-2.574	-24.045	0.000
z	0.000	0.000	-24.828

Traceless
	x	y	z
x	-0.015	-2.574	0.000
y	-2.574	0.595	0.000
z	0.000	0.000	-0.580

Polar
3z²-r²	-1.160
x²-y²	-0.407
xy	-2.574
xz	0.000
yz	0.000

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

	x	y	z
x	7.014	1.695	0.000
y	1.695	6.437	0.000
z	0.000	0.000	2.630

<r²> (average value of r²) Å²

<r²>	83.575
(<r²>)^1/2	9.142

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-191.965675
Energy at 298.15K
HF Energy	-191.965675
Nuclear repulsion energy	104.633971

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/6-311G**

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'	3233	3126	3.07	59.11	0.64	0.78
2	A'	3156	3052	11.95	138.31	0.25	0.40
3	A'	3138	3034	6.54	50.70	0.18	0.31
4	A'	2891	2795	157.37	181.03	0.31	0.48
5	A'	1789	1729	109.78	12.75	0.66	0.79
6	A'	1665	1610	72.88	47.03	0.21	0.34
7	A'	1433	1386	44.61	8.28	0.70	0.83
8	A'	1426	1378	1.98	8.76	0.27	0.42
9	A'	1315	1271	3.08	17.04	0.37	0.54
10	A'	1072	1036	5.28	4.59	0.67	0.80
11	A'	928	897	63.74	4.22	0.18	0.31
12	A'	686	663	10.54	0.79	0.73	0.84
13	A'	289	280	7.08	3.64	0.46	0.63
14	A"	1042	1007	5.33	8.06	0.75	0.86
15	A"	1029	994	29.85	0.40	0.75	0.86
16	A"	1011	978	17.51	0.34	0.75	0.86
17	A"	564	545	10.24	4.07	0.75	0.86
18	A"	184	178	7.23	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13425.6 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 12979.8 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 B3LYP/6-311G**

A	B	C
0.76821	0.20775	0.16353

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.295
C2	0.000	0.897
C3	1.329	0.779
O4	-0.495	-1.440
H5	-1.974	-0.072
H6	-0.484	1.869
H7	1.982	1.643
H8	1.784	-0.205

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4855	2.4620	1.2095	1.1104	2.2017	3.4625	2.6722
C2	1.4855		1.3337	2.3884	2.1989	1.0864	2.1183	2.0970
C3	2.4620	1.3337		2.8725	3.4106	2.1150	1.0835	1.0849
O4	1.2095	2.3884	2.8725		2.0146	3.3091	3.9553	2.5924
H5	1.1104	2.1989	3.4106	2.0146		2.4471	4.3123	3.7608
H6	2.2017	1.0864	2.1150	3.3091	2.4471		2.4767	3.0738
H7	3.4625	2.1183	1.0835	3.9553	4.3123	2.4767		1.8591
H8	2.6722	2.0970	1.0849	2.5924	3.7608	3.0738	1.8591

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.593	C1	C2	H6	116.903
C2	C1	O4	124.491	C2	C1	H5	115.025
C2	C3	H7	122.068	C2	C3	H8	119.882
C3	C2	H6	121.504	O4	C1	H5	120.484
H7	C3	H8	118.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.186
2	C	-0.212
3	C	-0.129
4	O	-0.286
5	H	0.073
6	H	0.109
7	H	0.124
8	H	0.135

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

	x	y	z	Total
	0.239	2.639	0.000	2.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.340	-0.599	0.000
y	-0.599	-26.177	0.000
z	0.000	0.000	-24.802

Traceless
	x	y	z
x	5.149	-0.599	0.000
y	-0.599	-3.606	0.000
z	0.000	0.000	-1.543

Polar
3z²-r²	-3.087
x²-y²	5.837
xy	-0.599
xz	0.000
yz	0.000

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

	x	y	z
x	7.249	0.481	0.000
y	0.481	5.760	0.000
z	0.000	0.000	2.616

<r²> (average value of r²) Å²

<r²>	75.179
(<r²>)^1/2	8.671

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYP/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)