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/6-311G**

	hartrees
Energy at 0K	-191.875976
Energy at 298.15K
HF Energy	-191.875976
Nuclear repulsion energy	103.393334

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/6-311G**

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'	3259	3259	3.23	62.79	0.52	0.69
2	A'	3210	3210	0.53	94.70	0.34	0.51
3	A'	3161	3161	3.00	71.70	0.13	0.23
4	A'	2935	2935	81.60	95.72	0.28	0.43
5	A'	1860	1860	251.50	58.91	0.42	0.59
6	A'	1719	1719	1.85	35.52	0.19	0.32
7	A'	1463	1463	13.96	5.89	0.59	0.74
8	A'	1398	1398	7.54	18.96	0.43	0.60
9	A'	1297	1297	4.02	6.63	0.26	0.42
10	A'	1171	1171	36.03	11.84	0.58	0.74
11	A'	926	926	22.31	1.02	0.05	0.10
12	A'	577	577	6.37	4.97	0.33	0.50
13	A'	327	327	10.50	0.76	0.37	0.54
14	A"	1044	1044	8.34	2.24	0.75	0.86
15	A"	1039	1039	5.11	3.37	0.75	0.86
16	A"	1013	1013	55.73	0.73	0.75	0.86
17	A"	614	614	12.96	2.37	0.75	0.86
18	A"	168	168	4.66	1.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13590.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13590.4 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/6-311G**

A	B	C
1.59421	0.15650	0.14251

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.748
C2	0.000	0.723
C3	1.209	1.276
O4	-1.211	-1.314
H5	0.804	-1.312
H6	-0.915	1.306
H7	1.354	2.349
H8	2.101	0.657

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4787	2.4384	1.2013	1.1101	2.1908	3.4434	2.6550
C2	1.4787		1.3291	2.3698	2.1887	1.0847	2.1158	2.1024
C3	2.4384	1.3291		3.5443	2.6198	2.1238	1.0829	1.0863
O4	1.2013	2.3698	3.5443		2.0154	2.6361	4.4716	3.8545
H5	1.1101	2.1887	2.6198	2.0154		3.1322	3.7025	2.3582
H6	2.1908	1.0847	2.1238	2.6361	3.1322		2.4972	3.0853
H7	3.4434	2.1158	1.0829	4.4716	3.7025	2.4972		1.8498
H8	2.6550	2.1024	1.0863	3.8545	2.3582	3.0853	1.8498

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.462	C1	C2	H6	116.603
C2	C1	O4	123.987	C2	C1	H5	114.690
C2	C3	H7	122.283	C2	C3	H8	120.685
C3	C2	H6	122.935	O4	C1	H5	121.323
H7	C3	H8	117.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.201
2	C	-0.211
3	C	-0.226
4	O	-0.316
5	H	0.094
6	H	0.156
7	H	0.155
8	H	0.147

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

	x	y	z	Total
	2.443	1.957	0.000	3.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.344	-2.686	0.000
y	-2.686	-23.892	0.000
z	0.000	0.000	-24.986

Traceless
	x	y	z
x	0.095	-2.686	0.000
y	-2.686	0.773	0.000
z	0.000	0.000	-0.867

Polar
3z²-r²	-1.734
x²-y²	-0.452
xy	-2.686
xz	0.000
yz	0.000

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

	x	y	z
x	6.881	1.641	0.000
y	1.641	6.117	0.000
z	0.000	0.000	2.622

<r²> (average value of r²) Å²

<r²>	83.062
(<r²>)^1/2	9.114

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-191.873892
Energy at 298.15K
HF Energy	-191.873892
Nuclear repulsion energy	105.077257

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/6-311G**

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'	3267	3267	0.95	53.36	0.60	0.75
2	A'	3203	3203	6.83	107.11	0.29	0.45
3	A'	3169	3169	2.56	60.73	0.14	0.24
4	A'	2968	2968	120.49	154.43	0.30	0.47
5	A'	1855	1855	133.41	13.26	0.55	0.71
6	A'	1708	1708	55.50	45.03	0.17	0.30
7	A'	1439	1439	42.96	7.50	0.75	0.86
8	A'	1431	1431	6.49	8.33	0.27	0.43
9	A'	1317	1317	1.96	14.56	0.37	0.54
10	A'	1071	1071	5.63	4.55	0.70	0.83
11	A'	939	939	63.19	3.92	0.17	0.30
12	A'	690	690	12.95	1.01	0.69	0.82
13	A'	304	304	7.35	3.28	0.46	0.63
14	A"	1054	1054	0.81	8.68	0.75	0.86
15	A"	1038	1038	55.05	0.11	0.75	0.86
16	A"	1031	1031	5.01	0.00	0.75	0.86
17	A"	576	576	12.69	3.58	0.75	0.86
18	A"	177	177	8.29	0.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13617.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13617.8 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 M06-2X/6-311G**

A	B	C
0.76311	0.21183	0.16580

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.292
C2	0.000	0.903
C3	1.321	0.759
O4	-0.486	-1.425
H5	-1.976	-0.082
H6	-0.473	1.879
H7	1.992	1.609
H8	1.751	-0.237

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4892	2.4474	1.2025	1.1068	2.2106	3.4519	2.6410
C2	1.4892		1.3289	2.3777	2.2075	1.0848	2.1138	2.0895
C3	2.4474	1.3289		2.8347	3.4025	2.1148	1.0829	1.0849
O4	1.2025	2.3777	2.8347		2.0058	3.3040	3.9173	2.5331
H5	1.1068	2.2075	3.4025	2.0058		2.4707	4.3132	3.7303
H6	2.2106	1.0848	2.1148	3.3040	2.4707		2.4798	3.0698
H7	3.4519	2.1138	1.0829	3.9173	4.3132	2.4798		1.8615
H8	2.6410	2.0895	1.0849	2.5331	3.7303	3.0698	1.8615

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.457	C1	C2	H6	117.507
C2	C1	O4	123.753	C2	C1	H5	115.717
C2	C3	H7	122.096	C2	C3	H8	119.562
C3	C2	H6	122.036	O4	C1	H5	120.530
H7	C3	H8	118.342

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.204
2	C	-0.264
3	C	-0.181
4	O	-0.314
5	H	0.101
6	H	0.143
7	H	0.148
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
	0.106	2.608	0.000	2.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.017	-0.642	0.000
y	-0.642	-26.093	0.000
z	0.000	0.000	-24.960

Traceless
	x	y	z
x	5.510	-0.642	0.000
y	-0.642	-3.605	0.000
z	0.000	0.000	-1.905

Polar
3z²-r²	-3.810
x²-y²	6.077
xy	-0.642
xz	0.000
yz	0.000

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

	x	y	z
x	6.972	0.372	0.000
y	0.372	5.545	0.000
z	0.000	0.000	2.609

<r²> (average value of r²) Å²

<r²>	74.347
(<r²>)^1/2	8.622

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: M06-2X/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)