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 M06-2X/6-31G*

	hartrees
Energy at 0K	-191.819138
Energy at 298.15K
HF Energy	-191.819138
Nuclear repulsion energy	103.152669

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3111	5.01
2	A'	3237	3065	0.98
3	A'	3191	3022	3.60
4	A'	2964	2807	91.09
5	A'	1876	1777	231.42
6	A'	1741	1648	2.10
7	A'	1479	1400	12.33
8	A'	1414	1339	5.31
9	A'	1307	1238	3.68
10	A'	1182	1120	36.53
11	A'	932	882	19.87
12	A'	577	546	6.38
13	A'	325	308	10.30
14	A"	1047	992	9.24
15	A"	1037	982	4.17
16	A"	1013	959	45.99
17	A"	614	582	9.91
18	A"	172	162	4.49

Unscaled Zero Point Vibrational Energy (zpe) 13695.2 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12969.3 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 M06-2X/6-31G*

A	B	C
1.58895	0.15586	0.14194

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.724
C3	1.212	1.276
O4	-1.216	-1.317
H5	0.806	-1.312
H6	-0.915	1.310
H7	1.362	2.351
H8	2.107	0.656

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4783	2.4394	1.2078	1.1116	2.1933	3.4469	2.6578
C2	1.4783		1.3322	2.3756	2.1896	1.0865	2.1214	2.1076
C3	2.4394	1.3322		3.5525	2.6197	2.1280	1.0848	1.0882
O4	1.2078	2.3756	3.5525		2.0217	2.6434	4.4827	3.8639
H5	1.1116	2.1896	2.6197	2.0217		3.1358	3.7044	2.3587
H6	2.1933	1.0865	2.1280	2.6434	3.1358		2.5040	3.0917
H7	3.4469	2.1214	1.0848	4.4827	3.7044	2.5040		1.8511
H8	2.6578	2.1076	1.0882	3.8639	2.3587	3.0917	1.8511

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.353	C1	C2	H6	116.726
C2	C1	O4	124.050	C2	C1	H5	114.698
C2	C3	H7	122.400	C2	C3	H8	120.767
C3	C2	H6	122.921	O4	C1	H5	121.252
H7	C3	H8	116.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.234
2	C	-0.146
3	C	-0.361
4	O	-0.413
5	H	0.125
6	H	0.191
7	H	0.190
8	H	0.180

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

	x	y	z	Total
	2.394	1.990	0.000	3.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.042	-2.559	0.000
y	-2.559	-23.632	0.000
z	0.000	0.000	-24.528

Traceless
	x	y	z
x	0.038	-2.559	0.000
y	-2.559	0.652	0.000
z	0.000	0.000	-0.691

Polar
3z²-r²	-1.382
x²-y²	-0.409
xy	-2.559
xz	0.000
yz	0.000

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

	x	y	z
x	6.651	1.588	0.000
y	1.588	5.966	0.000
z	0.000	0.000	2.065

<r²> (average value of r²) Å²

<r²>	83.119
(<r²>)^1/2	9.117

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-191.816958
Energy at 298.15K
HF Energy	-191.816958
Nuclear repulsion energy	104.873564

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 M06-2X/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'	3296	3121	1.92	54.33	0.63	0.78
2	A'	3226	3055	8.75	112.55	0.25	0.40
3	A'	3200	3030	2.98	51.54	0.14	0.24
4	A'	2999	2840	134.34	137.75	0.32	0.48
5	A'	1870	1771	117.66	13.00	0.45	0.62
6	A'	1730	1638	56.42	40.52	0.21	0.35
7	A'	1456	1379	39.45	10.17	0.74	0.85
8	A'	1446	1369	4.80	9.81	0.28	0.44
9	A'	1326	1256	1.68	15.24	0.44	0.61
10	A'	1075	1018	5.09	5.24	0.73	0.85
11	A'	952	902	61.41	4.01	0.20	0.34
12	A'	688	652	13.38	0.78	0.72	0.83
13	A'	302	286	7.27	2.75	0.46	0.63
14	A"	1052	996	5.56	10.19	0.75	0.86
15	A"	1041	986	35.51	0.77	0.75	0.86
16	A"	1025	971	11.40	0.14	0.75	0.86
17	A"	576	546	8.57	7.21	0.75	0.86
18	A"	181	171	7.89	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13719.2 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12992.1 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 M06-2X/6-31G*

A	B	C
0.75727	0.21171	0.16545

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.891	-0.286
C2	0.000	0.904
C3	1.324	0.755
O4	-0.488	-1.426
H5	-1.979	-0.076
H6	-0.470	1.885
H7	2.000	1.604
H8	1.753	-0.243

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4869	2.4476	1.2093	1.1080	2.2111	3.4539	2.6441
C2	1.4869		1.3324	2.3813	2.2085	1.0869	2.1189	2.0950
C3	2.4476	1.3324		2.8362	3.4060	2.1195	1.0849	1.0866
O4	1.2093	2.3813	2.8362		2.0112	3.3110	3.9209	2.5343
H5	1.1080	2.2085	3.4060	2.0112		2.4744	4.3192	3.7355
H6	2.2111	1.0869	2.1195	3.3110	2.4744		2.4857	3.0767
H7	3.4539	2.1189	1.0849	3.9209	4.3192	2.4857		1.8633
H8	2.6441	2.0950	1.0866	2.5343	3.7355	3.0767	1.8633

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.389	C1	C2	H6	117.590
C2	C1	O4	123.738	C2	C1	H5	115.894
C2	C3	H7	122.130	C2	C3	H8	119.664
C3	C2	H6	122.021	O4	C1	H5	120.368
H7	C3	H8	118.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.226
2	C	-0.177
3	C	-0.331
4	O	-0.407
5	H	0.131
6	H	0.172
7	H	0.182
8	H	0.205

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

	x	y	z	Total
	0.168	2.586	0.000	2.592
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.881	-0.669	0.000
y	-0.669	-25.717	0.000
z	0.000	0.000	-24.504

Traceless
	x	y	z
x	5.230	-0.669	0.000
y	-0.669	-3.525	0.000
z	0.000	0.000	-1.705

Polar
3z²-r²	-3.410
x²-y²	5.837
xy	-0.669
xz	0.000
yz	0.000

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

	x	y	z
x	6.737	0.408	0.000
y	0.408	5.429	0.000
z	0.000	0.000	2.062

<r²> (average value of r²) Å²

<r²>	74.278
(<r²>)^1/2	8.618

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)