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 wB97X-D/STO-3G

	hartrees
Energy at 0K	-189.382114
Energy at 298.15K
HF Energy	-189.382114
Nuclear repulsion energy	100.938468

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 wB97X-D/STO-3G

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'	3581	3581	0.91	36.59	0.69	0.82
2	A'	3496	3496	3.88	48.32	0.27	0.43
3	A'	3425	3425	24.88	31.43	0.13	0.23
4	A'	3231	3231	31.91	33.90	0.36	0.53
5	A'	1866	1866	40.40	50.81	0.21	0.35
6	A'	1833	1833	1.69	2.19	0.41	0.58
7	A'	1570	1570	7.41	14.00	0.44	0.61
8	A'	1478	1478	6.50	18.81	0.64	0.78
9	A'	1396	1396	0.24	8.23	0.56	0.71
10	A'	1211	1211	18.95	12.39	0.72	0.84
11	A'	968	968	19.77	0.29	0.19	0.31
12	A'	569	569	2.42	3.44	0.40	0.57
13	A'	326	326	3.95	0.33	0.37	0.54
14	A"	1122	1122	8.56	0.01	0.75	0.86
15	A"	1038	1038	16.56	0.58	0.75	0.86
16	A"	992	992	0.88	4.19	0.75	0.86
17	A"	618	618	6.48	3.26	0.75	0.86
18	A"	150	150	1.46	0.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14434.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14434.2 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 wB97X-D/STO-3G

A	B	C
1.56442	0.14787	0.13510

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.129	-0.772
C2	0.000	0.742
C3	1.192	1.346
O4	-1.216	-1.390
H5	0.864	-1.298
H6	-0.935	1.318
H7	1.296	2.436
H8	2.123	0.766

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5195	2.4958	1.2500	1.1241	2.2395	3.5108	2.7275
C2	1.5195		1.3360	2.4541	2.2158	1.0977	2.1334	2.1234
C3	2.4958	1.3360		3.6440	2.6642	2.1268	1.0957	1.0969
O4	1.2500	2.4541	3.6440		2.0819	2.7219	4.5771	3.9746
H5	1.1241	2.2158	2.6642	2.0819		3.1747	3.7596	2.4183
H6	2.2395	1.0977	2.1268	2.7219	3.1747		2.4959	3.1073
H7	3.5108	2.1334	1.0957	4.5771	3.7596	2.4959		1.8635
H8	2.7275	2.1234	1.0969	3.9746	2.4183	3.1073	1.8635

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.734	C1	C2	H6	116.752
C2	C1	O4	124.490	C2	C1	H5	113.048
C2	C3	H7	122.339	C2	C3	H8	121.259
C3	C2	H6	121.515	O4	C1	H5	122.463
H7	C3	H8	116.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.087
2	C	-0.095
3	C	-0.145
4	O	-0.171
5	H	0.061
6	H	0.089
7	H	0.089
8	H	0.085

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

	x	y	z	Total
	1.439	1.153	0.000	1.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.129	-1.863	0.000
y	-1.863	-22.023	0.000
z	0.000	0.000	-22.172

Traceless
	x	y	z
x	-0.032	-1.863	0.000
y	-1.863	0.128	0.000
z	0.000	0.000	-0.096

Polar
3z²-r²	-0.193
x²-y²	-0.107
xy	-1.863
xz	0.000
yz	0.000

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

	x	y	z
x	4.077	1.346	0.000
y	1.346	3.703	0.000
z	0.000	0.000	0.732

<r²> (average value of r²) Å²

<r²>	85.205
(<r²>)^1/2	9.231

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-189.381355
Energy at 298.15K
HF Energy	-189.381355
Nuclear repulsion energy	102.578954

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 wB97X-D/STO-3G

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'	3583	3583	1.66	33.57	0.68	0.81
2	A'	3494	3494	2.07	50.58	0.27	0.43
3	A'	3425	3425	21.51	29.91	0.14	0.25
4	A'	3244	3244	40.97	59.25	0.36	0.53
5	A'	1875	1875	3.33	0.30	0.09	0.17
6	A'	1804	1804	37.88	35.71	0.23	0.37
7	A'	1553	1553	16.02	14.62	0.43	0.60
8	A'	1499	1499	14.00	10.03	0.72	0.83
9	A'	1404	1404	1.40	14.63	0.59	0.74
10	A'	1131	1131	3.18	4.75	0.75	0.86
11	A'	967	967	34.69	2.86	0.25	0.40
12	A'	696	696	6.55	1.20	0.75	0.86
13	A'	265	265	1.93	2.09	0.51	0.68
14	A"	1116	1116	8.70	0.05	0.75	0.86
15	A"	1044	1044	14.83	0.68	0.75	0.86
16	A"	996	996	0.36	4.97	0.75	0.86
17	A"	580	580	5.95	4.01	0.75	0.86
18	A"	175	175	2.93	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14425.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14425.4 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 wB97X-D/STO-3G

A	B	C
0.74361	0.19872	0.15681

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.902	-0.309
C2	0.000	0.916
C3	1.333	0.818
O4	-0.487	-1.489
H5	-1.998	-0.063
H6	-0.502	1.892
H7	1.987	1.698
H8	1.822	-0.164

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5212	2.5033	1.2512	1.1230	2.2370	3.5174	2.7276
C2	1.5212		1.3366	2.4537	2.2248	1.0973	2.1349	2.1178
C3	2.5033	1.3366		2.9384	3.4455	2.1258	1.0959	1.0972
O4	1.2512	2.4537	2.9384		2.0781	3.3810	4.0339	2.6613
H5	1.1230	2.2248	3.4455	2.0781		2.4617	4.3561	3.8208
H6	2.2370	1.0973	2.1258	3.3810	2.4617		2.4957	3.1024
H7	3.5174	2.1349	1.0959	4.0339	4.3561	2.4957		1.8694
H8	2.7276	2.1178	1.0972	2.6613	3.8208	3.1024	1.8694

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.179	C1	C2	H6	116.425
C2	C1	O4	124.222	C2	C1	H5	113.718
C2	C3	H7	122.413	C2	C3	H8	120.635
C3	C2	H6	121.396	O4	C1	H5	122.060
H7	C3	H8	116.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.084
2	C	-0.098
3	C	-0.141
4	O	-0.172
5	H	0.062
6	H	0.082
7	H	0.088
8	H	0.094

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

	x	y	z	Total
	0.002	1.586	0.000	1.586
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.612	-0.409	0.000
y	-0.409	-23.230	0.000
z	0.000	0.000	-22.168

Traceless
	x	y	z
x	3.087	-0.409	0.000
y	-0.409	-2.340	0.000
z	0.000	0.000	-0.747

Polar
3z²-r²	-1.494
x²-y²	3.618
xy	-0.409
xz	0.000
yz	0.000

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

	x	y	z
x	4.093	0.373	0.000
y	0.373	3.370	0.000
z	0.000	0.000	0.732

<r²> (average value of r²) Å²

<r²>	76.336
(<r²>)^1/2	8.737

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: wB97X-D/STO-3G

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: wB97X-D/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)