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	-191.763521
Energy at 298.15K
HF Energy	-191.763521
Nuclear repulsion energy	102.649594

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'	3295	3295	6.53	67.46	0.50	0.67
2	A'	3244	3244	0.94	88.81	0.33	0.50
3	A'	3196	3196	2.69	68.14	0.11	0.20
4	A'	3017	3017	74.38	83.56	0.27	0.43
5	A'	1783	1783	175.34	87.43	0.34	0.51
6	A'	1729	1729	18.00	7.12	0.12	0.21
7	A'	1496	1496	9.10	10.64	0.48	0.65
8	A'	1429	1429	6.89	18.29	0.49	0.66
9	A'	1331	1331	2.43	9.72	0.36	0.53
10	A'	1208	1208	31.33	13.19	0.63	0.78
11	A'	956	956	22.52	0.88	0.11	0.19
12	A'	584	584	8.22	6.33	0.37	0.54
13	A'	330	330	10.85	0.43	0.25	0.40
14	A"	1072	1072	3.12	3.41	0.75	0.86
15	A"	1054	1054	38.28	2.36	0.75	0.86
16	A"	1034	1034	36.65	3.77	0.75	0.86
17	A"	627	627	13.90	6.21	0.75	0.86
18	A"	179	179	5.86	1.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13781.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13781.4 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
1.59503	0.15426	0.14066

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	-0.137	-0.744
C2	0.000	0.720
C3	1.208	1.292
O4	-1.221	-1.331
H5	0.810	-1.310
H6	-0.920	1.296
H7	1.341	2.367
H8	2.113	0.690

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4702	2.4402	1.2328	1.1032	2.1845	3.4442	2.6684
C2	1.4702		1.3366	2.3874	2.1853	1.0851	2.1239	2.1134
C3	2.4402	1.3366		3.5753	2.6320	2.1278	1.0832	1.0871
O4	1.2328	2.3874	3.5753		2.0308	2.6444	4.4992	3.8991
H5	1.1032	2.1853	2.6320	2.0308		3.1272	3.7149	2.3870
H6	2.1845	1.0851	2.1278	2.6444	3.1272		2.5019	3.0929
H7	3.4442	2.1239	1.0832	4.4992	3.7149	2.5019		1.8463
H8	2.6684	2.1134	1.0871	3.8991	2.3870	3.0929	1.8463

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.698	C1	C2	H6	116.682
C2	C1	O4	123.828	C2	C1	H5	115.503
C2	C3	H7	122.396	C2	C3	H8	121.033
C3	C2	H6	122.620	O4	C1	H5	120.669
H7	C3	H8	116.571

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.185
2	C	-0.125
3	C	-0.324
4	O	-0.411
5	H	0.138
6	H	0.192
7	H	0.177
8	H	0.169

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

	x	y	z	Total
	2.716	2.207	0.000	3.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.727	-3.107	0.000
y	-3.107	-24.160	0.000
z	0.000	0.000	-24.743

Traceless
	x	y	z
x	-0.275	-3.107	0.000
y	-3.107	0.575	0.000
z	0.000	0.000	-0.299

Polar
3z²-r²	-0.598
x²-y²	-0.567
xy	-3.107
xz	0.000
yz	0.000

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

	x	y	z
x	6.672	1.787	0.000
y	1.787	5.849	0.000
z	0.000	0.000	1.808

<r²> (average value of r²) Å²

<r²>	83.992
(<r²>)^1/2	9.165

Conformer 2 (CS cis)

Jump to S1C1

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

	hartrees
Energy at 0K	-191.761853
Energy at 298.15K
HF Energy	-191.761853
Nuclear repulsion energy	104.336513

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'	3301	3301	2.62	55.15	0.57	0.73
2	A'	3237	3237	8.00	103.84	0.27	0.43
3	A'	3202	3202	1.68	56.48	0.11	0.20
4	A'	3054	3054	106.19	136.52	0.32	0.48
5	A'	1775	1775	47.24	4.69	0.75	0.86
6	A'	1714	1714	99.35	57.27	0.25	0.41
7	A'	1478	1478	37.55	9.98	0.38	0.55
8	A'	1455	1455	7.37	11.13	0.55	0.71
9	A'	1352	1352	1.80	15.59	0.44	0.61
10	A'	1103	1103	6.53	5.11	0.75	0.86
11	A'	973	973	59.04	4.79	0.25	0.40
12	A'	702	702	12.29	1.18	0.71	0.83
13	A'	303	303	8.98	3.50	0.49	0.66
14	A"	1083	1083	3.39	7.83	0.75	0.86
15	A"	1063	1063	62.25	1.19	0.75	0.86
16	A"	1042	1042	3.33	3.62	0.75	0.86
17	A"	595	595	13.26	7.55	0.75	0.86
18	A"	189	189	9.95	0.83	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13810.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13810.0 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/6-31G

A	B	C
0.74781	0.21005	0.16399

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	-0.894	-0.273
C2	0.000	0.904
C3	1.329	0.759
O4	-0.492	-1.440
H5	-1.974	-0.065
H6	-0.470	1.881
H7	2.003	1.607
H8	1.766	-0.236

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4778	2.4508	1.2350	1.0994	2.1956	3.4536	2.6602
C2	1.4778		1.3369	2.3951	2.1984	1.0850	2.1229	2.1014
C3	2.4508	1.3369		2.8549	3.4038	2.1211	1.0834	1.0859
O4	1.2350	2.3951	2.8549		2.0222	3.3219	3.9382	2.5587
H5	1.0994	2.1984	3.4038	2.0222		2.4590	4.3138	3.7433
H6	2.1956	1.0850	2.1211	3.3219	2.4590		2.4888	3.0794
H7	3.4536	2.1229	1.0834	3.9382	4.3138	2.4888		1.8577
H8	2.6602	2.1014	1.0859	2.5587	3.7433	3.0794	1.8577

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.000	C1	C2	H6	117.069
C2	C1	O4	123.742	C2	C1	H5	116.311
C2	C3	H7	122.242	C2	C3	H8	119.945
C3	C2	H6	121.931	O4	C1	H5	119.947
H7	C3	H8	117.813

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.182
2	C	-0.156
3	C	-0.297
4	O	-0.408
5	H	0.141
6	H	0.170
7	H	0.170
8	H	0.199

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

	x	y	z	Total
	0.161	2.936	0.000	2.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.779	-0.725	0.000
y	-0.725	-26.718	0.000
z	0.000	0.000	-24.715

Traceless
	x	y	z
x	5.937	-0.725	0.000
y	-0.725	-4.471	0.000
z	0.000	0.000	-1.466

Polar
3z²-r²	-2.932
x²-y²	6.939
xy	-0.725
xz	0.000
yz	0.000

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

	x	y	z
x	6.559	0.392	0.000
y	0.392	5.426	0.000
z	0.000	0.000	1.807

<r²> (average value of r²) Å²

<r²>	74.982
(<r²>)^1/2	8.659

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)