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/6-31G**

	hartrees
Energy at 0K	-191.918014
Energy at 298.15K
HF Energy	-191.918014
Nuclear repulsion energy	102.855527

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/6-31G**

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'	3247	3120	6.89	66.25	0.54	0.71
2	A'	3193	3068	2.35	96.34	0.31	0.48
3	A'	3153	3029	5.37	70.30	0.10	0.19
4	A'	2889	2776	102.42	85.76	0.29	0.45
5	A'	1803	1732	209.29	58.36	0.38	0.56
6	A'	1697	1631	2.39	24.80	0.20	0.33
7	A'	1466	1408	9.83	7.11	0.50	0.67
8	A'	1402	1347	6.48	22.25	0.44	0.62
9	A'	1301	1250	2.63	7.88	0.35	0.52
10	A'	1174	1128	36.65	12.78	0.63	0.77
11	A'	927	890	21.01	1.07	0.10	0.18
12	A'	573	550	5.71	5.49	0.34	0.51
13	A'	321	308	9.40	0.93	0.34	0.51
14	A"	1043	1002	7.48	2.15	0.75	0.86
15	A"	1023	983	7.35	4.49	0.75	0.86
16	A"	993	955	35.22	0.35	0.75	0.86
17	A"	612	588	7.21	4.51	0.75	0.86
18	A"	175	168	4.05	1.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13496.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12967.0 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/6-31G**

A	B	C
1.59873	0.15457	0.14094

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.148	-0.748
C2	0.000	0.720
C3	1.210	1.290
O4	-1.216	-1.328
H5	0.815	-1.308
H6	-0.918	1.302
H7	1.344	2.367
H8	2.114	0.685

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4749	2.4487	1.2155	1.1141	2.1895	3.4534	2.6767
C2	1.4749		1.3375	2.3814	2.1858	1.0871	2.1258	2.1138
C3	2.4487	1.3375		3.5691	2.6286	2.1279	1.0851	1.0880
O4	1.2155	2.3814	3.5691		2.0308	2.6465	4.4948	3.8903
H5	1.1141	2.1858	2.6286	2.0308		3.1332	3.7134	2.3788
H6	2.1895	1.0871	2.1279	2.6465	3.1332		2.5001	3.0939
H7	3.4534	2.1258	1.0851	4.4948	3.7134	2.5001		1.8503
H8	2.6767	2.1138	1.0880	3.8903	2.3788	3.0939	1.8503

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.998	C1	C2	H6	116.622
C2	C1	O4	124.260	C2	C1	H5	114.473
C2	C3	H7	122.332	C2	C3	H8	120.923
C3	C2	H6	122.381	O4	C1	H5	121.266
H7	C3	H8	116.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.280
2	C	-0.069
3	C	-0.222
4	O	-0.410
5	H	0.062
6	H	0.114
7	H	0.125
8	H	0.119

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

	x	y	z	Total
	2.376	2.071	0.000	3.152
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.084	-2.498	0.000
y	-2.498	-23.687	0.000
z	0.000	0.000	-24.277

Traceless
	x	y	z
x	-0.102	-2.498	0.000
y	-2.498	0.493	0.000
z	0.000	0.000	-0.391

Polar
3z²-r²	-0.782
x²-y²	-0.397
xy	-2.498
xz	0.000
yz	0.000

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

	x	y	z
x	6.710	1.692	0.000
y	1.692	6.218	0.000
z	0.000	0.000	2.119

<r²> (average value of r²) Å²

<r²>	83.554
(<r²>)^1/2	9.141

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-191.915396
Energy at 298.15K
HF Energy	-191.915396
Nuclear repulsion energy	104.431308

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/6-31G**

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'	3260	3132	2.86	54.01	0.66	0.79
2	A'	3180	3055	11.42	128.89	0.21	0.34
3	A'	3162	3038	5.73	43.02	0.19	0.32
4	A'	2917	2802	149.16	144.63	0.32	0.49
5	A'	1804	1733	95.91	11.34	0.52	0.68
6	A'	1683	1617	69.71	44.41	0.23	0.38
7	A'	1445	1388	31.86	10.32	0.75	0.86
8	A'	1436	1380	10.73	8.80	0.23	0.37
9	A'	1319	1267	2.58	16.64	0.44	0.61
10	A'	1073	1031	4.99	5.20	0.72	0.84
11	A'	940	903	60.77	4.94	0.20	0.34
12	A'	685	658	10.79	0.71	0.74	0.85
13	A'	289	277	7.07	3.15	0.47	0.64
14	A"	1040	999	9.47	8.69	0.75	0.86
15	A"	1031	990	19.90	1.30	0.75	0.86
16	A"	1004	965	13.58	0.17	0.75	0.86
17	A"	564	542	6.17	6.81	0.75	0.86
18	A"	187	180	6.97	0.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13508.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12979.1 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 B3LYP/6-31G**

A	B	C
0.76040	0.20796	0.16330

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.289
C2	0.000	0.899
C3	1.332	0.773
O4	-0.496	-1.441
H5	-1.978	-0.064
H6	-0.480	1.876
H7	1.993	1.633
H8	1.780	-0.216

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4844	2.4617	1.2168	1.1113	2.2033	3.4644	2.6706
C2	1.4844		1.3375	2.3921	2.1997	1.0879	2.1236	2.1010
C3	2.4617	1.3375		2.8709	3.4133	2.1205	1.0851	1.0862
O4	1.2168	2.3921	2.8709		2.0223	3.3165	3.9555	2.5852
H5	1.1113	2.1997	3.4133	2.0223		2.4507	4.3179	3.7610
H6	2.2033	1.0879	2.1205	3.3165	2.4507		2.4843	3.0796
H7	3.4644	2.1236	1.0851	3.9555	4.3179	2.4843		1.8617
H8	2.6706	2.1010	1.0862	2.5852	3.7610	3.0796	1.8617

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.385	C1	C2	H6	117.032
C2	C1	O4	124.356	C2	C1	H5	115.112
C2	C3	H7	122.120	C2	C3	H8	119.827
C3	C2	H6	121.583	O4	C1	H5	120.533
H7	C3	H8	118.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.274
2	C	-0.099
3	C	-0.192
4	O	-0.405
5	H	0.067
6	H	0.096
7	H	0.119
8	H	0.141

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

	x	y	z	Total
	0.287	2.621	0.000	2.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.091	-0.623	0.000
y	-0.623	-25.744	0.000
z	0.000	0.000	-24.252

Traceless
	x	y	z
x	4.907	-0.623	0.000
y	-0.623	-3.573	0.000
z	0.000	0.000	-1.335

Polar
3z²-r²	-2.669
x²-y²	5.653
xy	-0.623
xz	0.000
yz	0.000

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

	x	y	z
x	6.921	0.537	0.000
y	0.537	5.578	0.000
z	0.000	0.000	2.115

<r²> (average value of r²) Å²

<r²>	75.010
(<r²>)^1/2	8.661

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)