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 mPW1PW91/3-21G

	hartrees
Energy at 0K	-190.795672
Energy at 298.15K
HF Energy	-190.795672
Nuclear repulsion energy	102.708330

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3124	4.61
2	A'	3231	3084	0.73
3	A'	3173	3029	3.45
4	A'	2926	2793	98.06
5	A'	1750	1670	135.03
6	A'	1706	1629	4.54
7	A'	1499	1431	13.11
8	A'	1435	1370	5.07
9	A'	1333	1273	2.22
10	A'	1181	1127	25.22
11	A'	943	901	33.59
12	A'	575	549	5.71
13	A'	325	310	7.65
14	A"	1071	1023	5.13
15	A"	1064	1016	9.09
16	A"	1025	979	70.71
17	A"	629	601	15.20
18	A"	190	181	2.70

Unscaled Zero Point Vibrational Energy (zpe) 13663.9 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13043.5 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 mPW1PW91/3-21G

A	B	C
1.60343	0.15417	0.14065

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.147	-0.738
C2	0.000	0.727
C3	1.212	1.283
O4	-1.221	-1.337
H5	0.826	-1.267
H6	-0.911	1.313
H7	1.359	2.356
H8	2.108	0.668

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4718	2.4349	1.2301	1.1079	2.1888	3.4408	2.6574
C2	1.4718		1.3332	2.3984	2.1584	1.0839	2.1215	2.1092
C3	2.4349	1.3332		3.5755	2.5790	2.1234	1.0834	1.0874
O4	1.2301	2.3984	3.5755		2.0483	2.6687	4.5053	3.8866
H5	1.1079	2.1584	2.5790	2.0483		3.1110	3.6623	2.3212
H6	2.1888	1.0839	2.1234	2.6687	3.1110		2.4982	3.0881
H7	3.4408	2.1215	1.0834	4.5053	3.6623	2.4982		1.8475
H8	2.6574	2.1092	1.0874	3.8866	2.3212	3.0881	1.8475

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.384	C1	C2	H6	117.023
C2	C1	O4	124.917	C2	C1	H5	112.819
C2	C3	H7	122.442	C2	C3	H8	120.899
C3	C2	H6	122.593	O4	C1	H5	122.264
H7	C3	H8	116.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.239
2	C	-0.303
3	C	-0.400
4	O	-0.441
5	H	0.180
6	H	0.251
7	H	0.242
8	H	0.232

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

	x	y	z	Total
	2.344	2.044	0.000	3.110
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.833	-2.513	0.000
y	-2.513	-23.666	0.000
z	0.000	0.000	-24.898

Traceless
	x	y	z
x	0.449	-2.513	0.000
y	-2.513	0.700	0.000
z	0.000	0.000	-1.149

Polar
3z²-r²	-2.298
x²-y²	-0.167
xy	-2.513
xz	0.000
yz	0.000

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

	x	y	z
x	6.250	1.660	0.000
y	1.660	5.612	0.000
z	0.000	0.000	1.548

<r²> (average value of r²) Å²

<r²>	83.689
(<r²>)^1/2	9.148

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-190.795317
Energy at 298.15K
HF Energy	-190.795317
Nuclear repulsion energy	104.581991

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 mPW1PW91/3-21G

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'	3283	3134	1.68	49.07	0.51	0.68
2	A'	3228	3081	5.77	87.56	0.33	0.49
3	A'	3184	3039	2.91	55.84	0.10	0.18
4	A'	2981	2845	134.32	129.50	0.33	0.49
5	A'	1759	1680	27.58	2.89	0.73	0.85
6	A'	1676	1599	78.10	45.22	0.25	0.41
7	A'	1481	1413	35.68	7.51	0.29	0.45
8	A'	1456	1390	12.87	10.85	0.72	0.84
9	A'	1360	1298	2.24	13.90	0.46	0.63
10	A'	1109	1059	9.17	5.37	0.73	0.84
11	A'	946	904	63.17	4.55	0.20	0.33
12	A'	710	678	5.06	0.73	0.68	0.81
13	A'	297	284	9.68	2.97	0.50	0.66
14	A"	1090	1041	1.88	11.36	0.75	0.86
15	A"	1054	1006	47.84	0.79	0.75	0.86
16	A"	1047	999	22.69	0.01	0.75	0.86
17	A"	597	570	16.79	7.13	0.75	0.86
18	A"	241	230	8.41	1.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13748.8 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13124.6 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 mPW1PW91/3-21G

A	B	C
0.74299	0.21271	0.16537

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.269
C2	0.000	0.912
C3	1.323	0.744
O4	-0.490	-1.436
H5	-1.965	-0.026
H6	-0.465	1.891
H7	2.021	1.572
H8	1.726	-0.265

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4783	2.4328	1.2328	1.1028	2.2014	3.4434	2.6148
C2	1.4783		1.3333	2.3977	2.1770	1.0840	2.1257	2.0886
C3	2.4328	1.3333		2.8343	3.3763	2.1242	1.0831	1.0862
O4	1.2328	2.3977	2.8343		2.0406	3.3265	3.9174	2.5054
H5	1.1028	2.1770	3.3763	2.0406		2.4336	4.2937	3.6981
H6	2.2014	1.0840	2.1242	3.3265	2.4336		2.5060	3.0736
H7	3.4434	2.1257	1.0831	3.9174	4.2937	2.5060		1.8605
H8	2.6148	2.0886	1.0862	2.5054	3.6981	3.0736	1.8605

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.738	C1	C2	H6	117.616
C2	C1	O4	124.106	C2	C1	H5	114.218
C2	C3	H7	122.877	C2	C3	H8	119.014
C3	C2	H6	122.646	O4	C1	H5	121.675
H7	C3	H8	118.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.234
2	C	-0.335
3	C	-0.367
4	O	-0.440
5	H	0.189
6	H	0.231
7	H	0.234
8	H	0.254

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

	x	y	z	Total
	0.260	2.551	0.000	2.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.827	-0.666	0.000
y	-0.666	-25.678	0.000
z	0.000	0.000	-24.874

Traceless
	x	y	z
x	5.449	-0.666	0.000
y	-0.666	-3.328	0.000
z	0.000	0.000	-2.121

Polar
3z²-r²	-4.243
x²-y²	5.851
xy	-0.666
xz	0.000
yz	0.000

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

	x	y	z
x	6.374	0.410	0.000
y	0.410	5.035	0.000
z	0.000	0.000	1.553

<r²> (average value of r²) Å²

<r²>	74.292
(<r²>)^1/2	8.619

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)