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	-191.911971
Energy at 298.15K
HF Energy	-191.911971
Nuclear repulsion energy	102.829304

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'	3250	3121	7.84	66.68	0.54	0.70
2	A'	3198	3071	2.74	95.65	0.32	0.49
3	A'	3161	3036	6.27	68.06	0.11	0.19
4	A'	2900	2785	106.07	84.76	0.29	0.45
5	A'	1805	1733	211.79	59.03	0.38	0.56
6	A'	1701	1633	2.36	23.65	0.20	0.33
7	A'	1475	1416	9.78	7.64	0.50	0.67
8	A'	1410	1354	5.99	21.94	0.44	0.61
9	A'	1309	1257	2.38	8.03	0.35	0.52
10	A'	1181	1134	36.52	12.72	0.63	0.77
11	A'	930	893	21.53	1.03	0.10	0.17
12	A'	573	550	5.82	5.51	0.35	0.52
13	A'	321	309	9.35	0.95	0.34	0.50
14	A"	1044	1003	7.99	2.13	0.75	0.86
15	A"	1023	983	8.23	4.60	0.75	0.86
16	A"	992	953	36.02	0.41	0.75	0.86
17	A"	612	588	7.37	4.57	0.75	0.86
18	A"	175	168	3.97	1.64	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13530.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12992.8 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/6-31G*

A	B	C
1.59889	0.15446	0.14085

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	1.291
O4	-1.216	-1.328
H5	0.814	-1.310
H6	-0.919	1.302
H7	1.344	2.369
H8	2.116	0.687

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4750	2.4496	1.2154	1.1140	2.1896	3.4551	2.6798
C2	1.4750		1.3381	2.3819	2.1867	1.0876	2.1272	2.1159
C3	2.4496	1.3381		3.5701	2.6308	2.1289	1.0859	1.0887
O4	1.2154	2.3819	3.5701		2.0296	2.6469	4.4967	3.8934
H5	1.1140	2.1867	2.6308	2.0296		3.1340	3.7164	2.3833
H6	2.1896	1.0876	2.1289	2.6469	3.1340		2.5018	3.0962
H7	3.4551	2.1272	1.0859	4.4967	3.7164	2.5018		1.8505
H8	2.6798	2.1159	1.0887	3.8934	2.3833	3.0962	1.8505

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.028	C1	C2	H6	116.588
C2	C1	O4	124.301	C2	C1	H5	114.542
C2	C3	H7	122.356	C2	C3	H8	121.011
C3	C2	H6	122.383	O4	C1	H5	121.156
H7	C3	H8	116.633

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.230
2	C	-0.099
3	C	-0.322
4	O	-0.402
5	H	0.102
6	H	0.159
7	H	0.169
8	H	0.163

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

	x	y	z	Total
	2.380	2.081	0.000	3.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.064	-2.493	0.000
y	-2.493	-23.676	0.000
z	0.000	0.000	-24.313

Traceless
	x	y	z
x	-0.069	-2.493	0.000
y	-2.493	0.512	0.000
z	0.000	0.000	-0.443

Polar
3z²-r²	-0.887
x²-y²	-0.388
xy	-2.493
xz	0.000
yz	0.000

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

	x	y	z
x	6.668	1.696	0.000
y	1.696	6.178	0.000
z	0.000	0.000	2.066

<r²> (average value of r²) Å²

<r²>	83.604
(<r²>)^1/2	9.144

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-191.909325
Energy at 298.15K
HF Energy	-191.909325
Nuclear repulsion energy	104.391118

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'	3263	3134	3.49	53.54	0.67	0.80
2	A'	3184	3058	11.32	138.11	0.18	0.31
3	A'	3171	3045	7.74	32.34	0.32	0.48
4	A'	2927	2811	154.49	143.21	0.32	0.49
5	A'	1806	1735	96.54	11.42	0.52	0.69
6	A'	1686	1620	70.57	44.07	0.24	0.38
7	A'	1454	1396	38.85	10.32	0.71	0.83
8	A'	1446	1388	3.88	9.42	0.26	0.41
9	A'	1326	1274	2.54	16.32	0.44	0.61
10	A'	1078	1035	5.16	5.16	0.72	0.84
11	A'	942	905	60.51	4.87	0.21	0.34
12	A'	686	659	10.76	0.73	0.75	0.85
13	A'	289	278	6.95	3.15	0.47	0.64
14	A"	1040	998	12.32	8.43	0.75	0.86
15	A"	1032	991	18.14	1.78	0.75	0.86
16	A"	1002	962	14.50	0.27	0.75	0.86
17	A"	563	541	6.36	6.88	0.75	0.86
18	A"	187	180	7.03	0.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13540.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 13003.2 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/6-31G*

A	B	C
0.76096	0.20757	0.16308

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	-0.290
C2	0.000	0.899
C3	1.332	0.775
O4	-0.498	-1.442
H5	-1.977	-0.065
H6	-0.481	1.875
H7	1.993	1.637
H8	1.786	-0.213

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4844	2.4631	1.2167	1.1114	2.2031	3.4663	2.6758
C2	1.4844		1.3381	2.3930	2.2000	1.0885	2.1249	2.1037
C3	2.4631	1.3381		2.8741	3.4147	2.1215	1.0859	1.0868
O4	1.2167	2.3930	2.8741		2.0211	3.3171	3.9595	2.5929
H5	1.1114	2.2000	3.4147	2.0211		2.4503	4.3196	3.7662
H6	2.2031	1.0885	2.1215	3.3171	2.4503		2.4856	3.0823
H7	3.4663	2.1249	1.0859	3.9595	4.3196	2.4856		1.8612
H8	2.6758	2.1037	1.0868	2.5929	3.7662	3.0823	1.8612

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.458	C1	C2	H6	116.969
C2	C1	O4	124.444	C2	C1	H5	115.134
C2	C3	H7	122.131	C2	C3	H8	119.994
C3	C2	H6	121.573	O4	C1	H5	120.422
H7	C3	H8	117.876

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.222
2	C	-0.126
3	C	-0.293
4	O	-0.397
5	H	0.106
6	H	0.141
7	H	0.162
8	H	0.185

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

	x	y	z	Total
	0.297	2.634	0.000	2.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.069	-0.630	0.000
y	-0.630	-25.730	0.000
z	0.000	0.000	-24.289

Traceless
	x	y	z
x	4.940	-0.630	0.000
y	-0.630	-3.551	0.000
z	0.000	0.000	-1.389

Polar
3z²-r²	-2.779
x²-y²	5.661
xy	-0.630
xz	0.000
yz	0.000

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

	x	y	z
x	6.876	0.543	0.000
y	0.543	5.543	0.000
z	0.000	0.000	2.062

<r²> (average value of r²) Å²

<r²>	75.093
(<r²>)^1/2	8.666

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)