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/STO-3G

	hartrees
Energy at 0K	-189.409050
Energy at 298.15K
HF Energy	-189.409050
Nuclear repulsion energy	101.397641

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/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'	3611	3611	1.59	34.74	0.69	0.82
2	A'	3527	3527	4.72	46.60	0.27	0.43
3	A'	3458	3458	26.95	30.03	0.13	0.23
4	A'	3291	3291	26.19	35.09	0.35	0.52
5	A'	1907	1907	43.00	42.43	0.23	0.38
6	A'	1862	1862	0.99	8.55	0.16	0.28
7	A'	1571	1571	6.51	13.12	0.45	0.62
8	A'	1485	1485	7.90	18.88	0.66	0.80
9	A'	1390	1390	0.18	7.73	0.57	0.72
10	A'	1212	1212	19.85	11.86	0.73	0.84
11	A'	971	971	17.27	0.31	0.09	0.16
12	A'	572	572	3.07	3.34	0.40	0.57
13	A'	321	321	3.94	0.29	0.35	0.52
14	A"	1131	1131	6.98	0.01	0.75	0.86
15	A"	1061	1061	15.29	0.59	0.75	0.86
16	A"	1012	1012	1.13	4.29	0.75	0.86
17	A"	627	627	5.95	3.34	0.75	0.86
18	A"	155	155	1.58	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14581.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14581.2 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 M06-2X/STO-3G

A	B	C
1.57240	0.14935	0.13640

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.132	-0.768
C2	0.000	0.742
C3	1.191	1.334
O4	-1.213	-1.380
H5	0.856	-1.292
H6	-0.931	1.317
H7	1.307	2.421
H8	2.114	0.746

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5148	2.4831	1.2422	1.1188	2.2328	3.4980	2.7080
C2	1.5148		1.3301	2.4436	2.2068	1.0947	2.1281	2.1137
C3	2.4831	1.3301		3.6252	2.6475	2.1221	1.0930	1.0941
O4	1.2422	2.4436	3.6252		2.0707	2.7120	4.5602	3.9477
H5	1.1188	2.2068	2.6475	2.0707		3.1631	3.7404	2.3950
H6	2.2328	1.0947	2.1221	2.7120	3.1631		2.4957	3.0980
H7	3.4980	2.1281	1.0930	4.5602	3.7404	2.4957		1.8587
H8	2.7080	2.1137	1.0941	3.9477	2.3950	3.0980	1.8587

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.437	C1	C2	H6	116.739
C2	C1	O4	124.534	C2	C1	H5	112.983
C2	C3	H7	122.561	C2	C3	H8	121.054
C3	C2	H6	121.824	O4	C1	H5	122.483
H7	C3	H8	116.385

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.093
2	C	-0.094
3	C	-0.136
4	O	-0.171
5	H	0.058
6	H	0.086
7	H	0.085
8	H	0.080

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

	x	y	z	Total
	1.428	1.116	0.000	1.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.223	-1.862	0.000
y	-1.862	-22.099	0.000
z	0.000	0.000	-22.157

Traceless
	x	y	z
x	-0.096	-1.862	0.000
y	-1.862	0.092	0.000
z	0.000	0.000	0.004

Polar
3z²-r²	0.008
x²-y²	-0.125
xy	-1.862
xz	0.000
yz	0.000

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

	x	y	z
x	4.020	1.282	0.000
y	1.282	3.592	0.000
z	0.000	0.000	0.713

<r²> (average value of r²) Å²

<r²>	84.562
(<r²>)^1/2	9.196

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-189.408246
Energy at 298.15K
HF Energy	-189.408246
Nuclear repulsion energy	103.187645

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/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'	3614	3614	2.66	31.60	0.68	0.81
2	A'	3530	3530	2.86	48.30	0.28	0.43
3	A'	3458	3458	23.41	28.58	0.14	0.24
4	A'	3305	3305	32.67	61.84	0.35	0.52
5	A'	1911	1911	5.17	0.30	0.45	0.62
6	A'	1841	1841	37.17	32.53	0.22	0.36
7	A'	1550	1550	13.57	12.90	0.46	0.63
8	A'	1504	1504	17.19	10.38	0.73	0.84
9	A'	1401	1401	1.10	14.74	0.59	0.74
10	A'	1125	1125	3.23	4.84	0.75	0.85
11	A'	980	980	32.78	3.04	0.25	0.40
12	A'	697	697	7.01	1.13	0.75	0.86
13	A'	257	257	2.18	1.90	0.50	0.67
14	A"	1129	1129	7.91	0.09	0.75	0.86
15	A"	1070	1070	13.20	0.72	0.75	0.86
16	A"	1014	1014	0.52	5.11	0.75	0.86
17	A"	597	597	5.48	4.06	0.75	0.86
18	A"	179	179	3.03	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14580.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14580.0 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 M06-2X/STO-3G

A	B	C
0.74307	0.20294	0.15940

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.902	-0.303
C2	0.000	0.918
C3	1.325	0.799
O4	-0.480	-1.472
H5	-1.994	-0.065
H6	-0.493	1.895
H7	1.997	1.661
H8	1.788	-0.193

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5174	2.4842	1.2432	1.1177	2.2351	3.5010	2.6919
C2	1.5174		1.3304	2.4377	2.2229	1.0941	2.1307	2.1050
C3	2.4842	1.3304		2.9010	3.4294	2.1225	1.0930	1.0946
O4	1.2432	2.4377	2.9010		2.0667	3.3669	3.9940	2.6040
H5	1.1177	2.2229	3.4294	2.0667		2.4686	4.3479	3.7840
H6	2.2351	1.0941	2.1225	3.3669	2.4686		2.5004	3.0920
H7	3.5010	2.1307	1.0930	3.9940	4.3479	2.5004		1.8658
H8	2.6919	2.1050	1.0946	2.6040	3.7840	3.0920	1.8658

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.322	C1	C2	H6	116.782
C2	C1	O4	123.725	C2	C1	H5	114.184
C2	C3	H7	122.790	C2	C3	H8	120.157
C3	C2	H6	121.895	O4	C1	H5	122.092
H7	C3	H8	117.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.091
2	C	-0.097
3	C	-0.133
4	O	-0.173
5	H	0.060
6	H	0.079
7	H	0.083
8	H	0.090

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

	x	y	z	Total
	-0.039	1.545	0.000	1.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.676	-0.395	0.000
y	-0.395	-23.313	0.000
z	0.000	0.000	-22.152

Traceless
	x	y	z
x	3.057	-0.395	0.000
y	-0.395	-2.399	0.000
z	0.000	0.000	-0.658

Polar
3z²-r²	-1.315
x²-y²	3.637
xy	-0.395
xz	0.000
yz	0.000

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

	x	y	z
x	3.987	0.301	0.000
y	0.301	3.291	0.000
z	0.000	0.000	0.714

<r²> (average value of r²) Å²

<r²>	75.381
(<r²>)^1/2	8.682

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: M06-2X/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: M06-2X/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)