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 mPW1PW91/6-31G*

	hartrees
Energy at 0K	-191.857799
Energy at 298.15K
HF Energy	-191.857799
Nuclear repulsion energy	103.132751

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3113	5.90
2	A'	3232	3065	1.90
3	A'	3189	3024	5.83
4	A'	2937	2785	102.60
5	A'	1842	1746	222.98
6	A'	1722	1633	2.53
7	A'	1480	1403	11.77
8	A'	1415	1342	6.23
9	A'	1313	1246	3.11
10	A'	1190	1129	36.16
11	A'	936	887	21.28
12	A'	577	547	6.38
13	A'	318	301	9.48
14	A"	1050	996	9.28
15	A"	1032	979	8.41
16	A"	1003	951	43.42
17	A"	613	581	9.31
18	A"	173	164	4.04

Unscaled Zero Point Vibrational Energy (zpe) 13650.7 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 12945.0 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 mPW1PW91/6-31G*

A	B	C
1.60208	0.15556	0.14179

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.745
C2	0.000	0.719
C3	1.210	1.282
O4	-1.214	-1.321
H5	0.809	-1.308
H6	-0.916	1.303
H7	1.350	2.358
H8	2.111	0.674

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4712	2.4409	1.2106	1.1120	2.1863	3.4461	2.6689
C2	1.4712		1.3347	2.3738	2.1823	1.0861	2.1234	2.1115
C3	2.4409	1.3347		3.5573	2.6212	2.1256	1.0846	1.0875
O4	1.2106	2.3738	3.5573		2.0235	2.6408	4.4843	3.8777
H5	1.1120	2.1823	2.6212	2.0235		3.1292	3.7056	2.3710
H6	2.1863	1.0861	2.1256	2.6408	3.1292		2.4991	3.0914
H7	3.4461	2.1234	1.0846	4.4843	3.7056	2.4991		1.8483
H8	2.6689	2.1115	1.0875	3.8777	2.3710	3.0914	1.8483

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.818	C1	C2	H6	116.697
C2	C1	O4	124.263	C2	C1	H5	114.590
C2	C3	H7	122.394	C2	C3	H8	120.982
C3	C2	H6	122.484	O4	C1	H5	121.147
H7	C3	H8	116.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.221
2	C	-0.151
3	C	-0.376
4	O	-0.411
5	H	0.130
6	H	0.196
7	H	0.198
8	H	0.191

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

	x	y	z	Total
	2.428	2.081	0.000	3.198
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.805	-2.529	0.000
y	-2.529	-23.430	0.000
z	0.000	0.000	-24.369

Traceless
	x	y	z
x	0.095	-2.529	0.000
y	-2.529	0.657	0.000
z	0.000	0.000	-0.752

Polar
3z²-r²	-1.504
x²-y²	-0.374
xy	-2.529
xz	0.000
yz	0.000

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

	x	y	z
x	6.641	1.690	0.000
y	1.690	6.083	0.000
z	0.000	0.000	2.078

<r²> (average value of r²) Å²

<r²>	83.070
(<r²>)^1/2	9.114

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-191.855128
Energy at 298.15K
HF Energy	-191.855128
Nuclear repulsion energy	104.749723

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 mPW1PW91/6-31G*

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	3126	2.26	52.62	0.65	0.79
2	A'	3217	3051	10.54	125.30	0.21	0.35
3	A'	3199	3033	5.96	41.50	0.19	0.32
4	A'	2967	2813	147.99	144.11	0.32	0.49
5	A'	1839	1744	107.29	13.35	0.50	0.66
6	A'	1710	1622	67.41	44.26	0.23	0.37
7	A'	1460	1384	33.52	9.73	0.75	0.86
8	A'	1449	1374	11.58	8.67	0.24	0.39
9	A'	1331	1262	2.18	15.64	0.43	0.60
10	A'	1080	1024	5.31	4.76	0.72	0.84
11	A'	956	907	61.18	4.60	0.21	0.34
12	A'	689	654	11.30	0.72	0.74	0.85
13	A'	288	273	7.16	3.12	0.47	0.64
14	A"	1048	994	8.23	9.32	0.75	0.86
15	A"	1038	985	28.24	0.82	0.75	0.86
16	A"	1013	961	16.21	0.31	0.75	0.86
17	A"	566	536	8.30	6.41	0.75	0.86
18	A"	183	174	7.78	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13664.5 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 12958.0 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 mPW1PW91/6-31G*

A	B	C
0.76224	0.20985	0.16455

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.887	-0.286
C2	0.000	0.898
C3	1.328	0.765
O4	-0.495	-1.433
H5	-1.974	-0.065
H6	-0.474	1.876
H7	1.994	1.621
H8	1.771	-0.226

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4802	2.4521	1.2120	1.1091	2.2018	3.4554	2.6592
C2	1.4802		1.3348	2.3837	2.1968	1.0870	2.1210	2.0982
C3	2.4521	1.3348		2.8559	3.4050	2.1177	1.0845	1.0857
O4	1.2120	2.3837	2.8559		2.0145	3.3097	3.9400	2.5678
H5	1.1091	2.1968	3.4050	2.0145		2.4534	4.3117	3.7488
H6	2.2018	1.0870	2.1177	3.3097	2.4534		2.4820	3.0765
H7	3.4554	2.1210	1.0845	3.9400	4.3117	2.4820		1.8603
H8	2.6592	2.0982	1.0857	2.5678	3.7488	3.0765	1.8603

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.083	C1	C2	H6	117.291
C2	C1	O4	124.303	C2	C1	H5	115.331
C2	C3	H7	122.158	C2	C3	H8	119.836
C3	C2	H6	121.626	O4	C1	H5	120.366
H7	C3	H8	118.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.213
2	C	-0.183
3	C	-0.342
4	O	-0.405
5	H	0.134
6	H	0.178
7	H	0.191
8	H	0.213

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

	x	y	z	Total
	0.280	2.655	0.000	2.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.720	-0.655	0.000
y	-0.655	-25.517	0.000
z	0.000	0.000	-24.345

Traceless
	x	y	z
x	5.211	-0.655	0.000
y	-0.655	-3.484	0.000
z	0.000	0.000	-1.727

Polar
3z²-r²	-3.454
x²-y²	5.797
xy	-0.655
xz	0.000
yz	0.000

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

	x	y	z
x	6.810	0.512	0.000
y	0.512	5.467	0.000
z	0.000	0.000	2.074

<r²> (average value of r²) Å²

<r²>	74.473
(<r²>)^1/2	8.630

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)