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/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.854312
Energy at 298.15K
HF Energy	-191.854312
Nuclear repulsion energy	103.035525

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/aug-cc-pVDZ

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'	3269	3269	2.46	66.01	0.52	0.69
2	A'	3218	3218	0.33	104.13	0.27	0.43
3	A'	3168	3168	2.50	85.57	0.08	0.15
4	A'	2953	2953	73.22	110.58	0.25	0.40
5	A'	1838	1838	278.99	83.93	0.38	0.55
6	A'	1717	1717	1.67	53.20	0.12	0.21
7	A'	1448	1448	14.48	6.04	0.50	0.67
8	A'	1379	1379	6.83	20.13	0.29	0.45
9	A'	1290	1290	4.58	7.58	0.14	0.25
10	A'	1171	1171	36.96	11.80	0.65	0.79
11	A'	921	921	17.51	1.49	0.00	0.01
12	A'	573	573	5.46	5.66	0.17	0.29
13	A'	327	327	11.31	1.00	0.33	0.49
14	A"	1040	1040	2.47	3.21	0.75	0.86
15	A"	1030	1030	2.74	0.76	0.75	0.86
16	A"	1019	1019	55.46	0.91	0.75	0.86
17	A"	616	616	11.68	0.77	0.75	0.86
18	A"	167	167	4.94	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13570.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13570.6 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/aug-cc-pVDZ

A	B	C
1.57893	0.15575	0.14177

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.746
C2	0.000	0.724
C3	1.217	1.275
O4	-1.219	-1.314
H5	0.803	-1.321
H6	-0.917	1.315
H7	1.364	2.354
H8	2.110	0.647

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4785	2.4412	1.2082	1.1145	2.1983	3.4510	2.6568
C2	1.4785		1.3356	2.3748	2.1973	1.0905	2.1252	2.1113
C3	2.4412	1.3356		3.5544	2.6289	2.1342	1.0887	1.0916
O4	1.2082	2.3748	3.5544		2.0214	2.6458	4.4859	3.8633
H5	1.1145	2.1973	2.6289	2.0214		3.1471	3.7174	2.3629
H6	2.1983	1.0905	2.1342	2.6458	3.1471		2.5070	3.0995
H7	3.4510	2.1252	1.0887	4.4859	3.7174	2.5070		1.8620
H8	2.6568	2.1113	1.0916	3.8633	2.3629	3.0995	1.8620

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.254	C1	C2	H6	116.863
C2	C1	O4	123.927	C2	C1	H5	115.144
C2	C3	H7	122.146	C2	C3	H8	120.549
C3	C2	H6	122.883	O4	C1	H5	120.929
H7	C3	H8	117.304

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.715
2	C	1.193
3	C	0.515
4	O	-0.480
5	H	-0.335
6	H	-0.621
7	H	-0.456
8	H	-0.530

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

	x	y	z	Total
	2.586	2.103	0.000	3.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.788	-2.825	0.000
y	-2.825	-24.048	0.000
z	0.000	0.000	-25.265

Traceless
	x	y	z
x	-0.131	-2.825	0.000
y	-2.825	0.978	0.000
z	0.000	0.000	-0.847

Polar
3z²-r²	-1.694
x²-y²	-0.740
xy	-2.825
xz	0.000
yz	0.000

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

	x	y	z
x	7.646	1.687	0.000
y	1.687	7.081	0.000
z	0.000	0.000	4.117

<r²> (average value of r²) Å²

<r²>	83.616
(<r²>)^1/2	9.144

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.851034
Energy at 298.15K
HF Energy	-191.851034
Nuclear repulsion energy	104.637959

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/aug-cc-pVDZ

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'	3279	3279	0.50	56.43	0.59	0.75
2	A'	3212	3212	7.11	120.90	0.23	0.38
3	A'	3175	3175	2.69	74.76	0.09	0.16
4	A'	2981	2981	114.03	178.21	0.27	0.43
5	A'	1835	1835	139.58	19.89	0.57	0.72
6	A'	1710	1710	56.11	68.54	0.11	0.19
7	A'	1428	1428	46.03	5.43	0.74	0.85
8	A'	1413	1413	2.30	10.05	0.12	0.21
9	A'	1306	1306	1.95	18.83	0.27	0.43
10	A'	1060	1060	3.86	3.30	0.73	0.84
11	A'	944	944	61.43	6.08	0.07	0.13
12	A'	681	681	15.11	0.72	0.75	0.86
13	A'	294	294	7.18	3.15	0.32	0.49
14	A"	1048	1048	7.07	5.15	0.75	0.86
15	A"	1035	1035	37.32	0.13	0.75	0.86
16	A"	1018	1018	8.80	0.05	0.75	0.86
17	A"	567	567	11.35	0.95	0.75	0.86
18	A"	145	145	6.94	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13564.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13564.5 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/aug-cc-pVDZ

A	B	C
0.75940	0.20969	0.16432

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.892	-0.291
C2	0.000	0.901
C3	1.328	0.766
O4	-0.490	-1.432
H5	-1.984	-0.082
H6	-0.477	1.882
H7	1.992	1.629
H8	1.771	-0.231

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4892	2.4587	1.2089	1.1117	2.2125	3.4642	2.6636
C2	1.4892		1.3353	2.3840	2.2141	1.0906	2.1204	2.1021
C3	2.4587	1.3353		2.8522	3.4187	2.1229	1.0886	1.0903
O4	1.2089	2.3840	2.8522		2.0126	3.3137	3.9402	2.5605
H5	1.1117	2.2141	3.4187	2.0126		2.4755	4.3279	3.7577
H6	2.2125	1.0906	2.1229	3.3137	2.4755		2.4819	3.0853
H7	3.4642	2.1204	1.0886	3.9402	4.3279	2.4819		1.8724
H8	2.6636	2.1021	1.0903	2.5605	3.7577	3.0853	1.8724

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.943	C1	C2	H6	117.272
C2	C1	O4	123.825	C2	C1	H5	115.948
C2	C3	H7	121.711	C2	C3	H8	119.805
C3	C2	H6	121.786	O4	C1	H5	120.226
H7	C3	H8	118.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.701
2	C	1.100
3	C	0.538
4	O	-0.477
5	H	-0.281
6	H	-0.646
7	H	-0.459
8	H	-0.476

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

	x	y	z	Total
	0.119	2.730	0.000	2.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.166	-0.691	0.000
y	-0.691	-26.533	0.000
z	0.000	0.000	-25.233

Traceless
	x	y	z
x	5.717	-0.691	0.000
y	-0.691	-3.833	0.000
z	0.000	0.000	-1.884

Polar
3z²-r²	-3.768
x²-y²	6.367
xy	-0.691
xz	0.000
yz	0.000

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

	x	y	z
x	7.714	0.532	0.000
y	0.532	6.487	0.000
z	0.000	0.000	4.105

<r²> (average value of r²) Å²

<r²>	75.074
(<r²>)^1/2	8.665

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)