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 B97D3/6-31G**

	hartrees
Energy at 0K	-191.798296
Energy at 298.15K
HF Energy	-191.798296
Nuclear repulsion energy	102.400212

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 B97D3/6-31G**

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'	3197	3197	10.51	70.74	0.54	0.70
2	A'	3141	3141	4.44	103.66	0.31	0.48
3	A'	3100	3100	8.92	74.59	0.10	0.18
4	A'	2801	2801	127.38	94.18	0.29	0.45
5	A'	1743	1743	194.56	52.39	0.40	0.57
6	A'	1649	1649	2.60	21.57	0.19	0.32
7	A'	1436	1436	8.38	6.12	0.53	0.69
8	A'	1372	1372	5.92	22.93	0.44	0.61
9	A'	1276	1276	2.55	7.50	0.34	0.51
10	A'	1149	1149	35.33	11.49	0.64	0.78
11	A'	907	907	20.89	1.56	0.12	0.22
12	A'	561	561	4.98	6.27	0.35	0.52
13	A'	317	317	8.39	1.03	0.34	0.51
14	A"	1018	1018	9.07	1.85	0.75	0.86
15	A"	990	990	9.66	4.38	0.75	0.86
16	A"	956	956	30.97	0.26	0.75	0.86
17	A"	594	594	7.00	4.04	0.75	0.86
18	A"	170	170	3.19	1.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13188.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13188.2 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 B97D3/6-31G**

A	B	C
1.58602	0.15328	0.13977

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.747
C2	0.000	0.723
C3	1.219	1.292
O4	-1.224	-1.332
H5	0.821	-1.307
H6	-0.919	1.311
H7	1.359	2.372
H8	2.122	0.677

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4775	2.4564	1.2228	1.1211	2.1972	3.4652	2.6820
C2	1.4775		1.3456	2.3917	2.1892	1.0910	2.1371	2.1225
C3	2.4564	1.3456		3.5855	2.6290	2.1378	1.0891	1.0921
O4	1.2228	2.3917	3.5855		2.0456	2.6609	4.5158	3.9033
H5	1.1211	2.1892	2.6290	2.0456		3.1434	3.7179	2.3726
H6	2.1972	1.0910	2.1378	2.6609	3.1434		2.5122	3.1060
H7	3.4652	2.1371	1.0891	4.5158	3.7179	2.5122		1.8586
H8	2.6820	2.1225	1.0921	3.9033	2.3726	3.1060	1.8586

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.876	C1	C2	H6	116.816
C2	C1	O4	124.412	C2	C1	H5	114.098
C2	C3	H7	122.398	C2	C3	H8	120.723
C3	C2	H6	122.308	O4	C1	H5	121.490
H7	C3	H8	116.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.262
2	C	-0.073
3	C	-0.235
4	O	-0.397
5	H	0.062
6	H	0.122
7	H	0.132
8	H	0.126

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

	x	y	z	Total
	2.305	2.092	0.000	3.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.926	-2.365	0.000
y	-2.365	-23.539	0.000
z	0.000	0.000	-24.212

Traceless
	x	y	z
x	-0.051	-2.365	0.000
y	-2.365	0.530	0.000
z	0.000	0.000	-0.479

Polar
3z²-r²	-0.958
x²-y²	-0.387
xy	-2.365
xz	0.000
yz	0.000

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

	x	y	z
x	6.846	1.722	0.000
y	1.722	6.469	0.000
z	0.000	0.000	2.152

<r²> (average value of r²) Å²

<r²>	84.040
(<r²>)^1/2	9.167

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-191.795547
Energy at 298.15K
HF Energy	-191.795547
Nuclear repulsion energy	103.926538

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 B97D3/6-31G**

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'	3210	3210	5.15	56.91	0.66	0.80
2	A'	3125	3125	14.40	147.82	0.19	0.32
3	A'	3110	3110	11.13	38.00	0.26	0.42
4	A'	2832	2832	181.30	159.22	0.32	0.49
5	A'	1748	1748	84.62	9.68	0.55	0.71
6	A'	1633	1633	71.98	43.40	0.24	0.39
7	A'	1415	1415	28.35	10.36	0.75	0.86
8	A'	1405	1405	10.26	9.12	0.22	0.36
9	A'	1292	1292	2.55	15.85	0.45	0.62
10	A'	1050	1050	4.66	5.47	0.72	0.84
11	A'	919	919	58.86	5.88	0.20	0.33
12	A'	670	670	8.36	0.70	0.75	0.85
13	A'	284	284	6.77	3.29	0.47	0.64
14	A"	1009	1009	17.96	5.66	0.75	0.86
15	A"	1005	1005	8.90	3.75	0.75	0.86
16	A"	965	965	15.13	0.29	0.75	0.86
17	A"	541	541	5.95	6.95	0.75	0.86
18	A"	187	187	6.37	1.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13199.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13199.2 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 B97D3/6-31G**

A	B	C
0.75384	0.20579	0.16166

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.892	-0.289
C2	0.000	0.902
C3	1.340	0.777
O4	-0.501	-1.449
H5	-1.985	-0.054
H6	-0.481	1.882
H7	2.002	1.642
H8	1.790	-0.216

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4877	2.4731	1.2240	1.1180	2.2098	3.4786	2.6833
C2	1.4877		1.3454	2.4034	2.2031	1.0922	2.1340	2.1103
C3	2.4731	1.3454		2.8886	3.4270	2.1297	1.0891	1.0902
O4	1.2240	2.4034	2.8886		2.0364	3.3312	3.9771	2.6024
H5	1.1180	2.2031	3.4270	2.0364		2.4519	4.3323	3.7788
H6	2.2098	1.0922	2.1297	3.3312	2.4519		2.4941	3.0918
H7	3.4786	2.1340	1.0891	3.9771	4.3323	2.4941		1.8695
H8	2.6833	2.1103	1.0902	2.6024	3.7788	3.0918	1.8695

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.526	C1	C2	H6	117.035
C2	C1	O4	124.546	C2	C1	H5	114.713
C2	C3	H7	122.117	C2	C3	H8	119.730
C3	C2	H6	121.439	O4	C1	H5	120.741
H7	C3	H8	118.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.255
2	C	-0.103
3	C	-0.205
4	O	-0.391
5	H	0.067
6	H	0.104
7	H	0.126
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
	0.366	2.580	0.000	2.606
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.136	-0.601	0.000
y	-0.601	-25.498	0.000
z	0.000	0.000	-24.188

Traceless
	x	y	z
x	4.707	-0.601	0.000
y	-0.601	-3.337	0.000
z	0.000	0.000	-1.370

Polar
3z²-r²	-2.741
x²-y²	5.362
xy	-0.601
xz	0.000
yz	0.000

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

	x	y	z
x	7.137	0.608	0.000
y	0.608	5.785	0.000
z	0.000	0.000	2.148

<r²> (average value of r²) Å²

<r²>	75.555
(<r²>)^1/2	8.692

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/6-31G**

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: B97D3/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)