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/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.824079
Energy at 298.15K
HF Energy	-191.824079
Nuclear repulsion energy	102.240605

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/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'	3188	3188	8.77	74.08	0.53	0.70
2	A'	3131	3131	3.57	112.28	0.28	0.44
3	A'	3087	3087	8.92	96.06	0.08	0.15
4	A'	2806	2806	113.14	128.58	0.29	0.44
5	A'	1704	1704	251.49	85.03	0.40	0.57
6	A'	1630	1630	2.03	41.81	0.11	0.20
7	A'	1415	1415	9.92	6.17	0.46	0.63
8	A'	1346	1346	5.55	22.23	0.30	0.46
9	A'	1265	1265	2.82	10.84	0.14	0.25
10	A'	1144	1144	37.03	10.76	0.65	0.79
11	A'	901	901	18.78	1.97	0.01	0.02
12	A'	558	558	4.15	7.55	0.18	0.30
13	A'	318	318	9.21	1.47	0.33	0.50
14	A"	1001	1001	13.57	0.45	0.75	0.86
15	A"	988	988	4.90	2.10	0.75	0.86
16	A"	972	972	35.81	2.56	0.75	0.86
17	A"	594	594	9.21	0.60	0.75	0.86
18	A"	164	164	3.73	0.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13106.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13106.2 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/aug-cc-pVDZ

A	B	C
1.57817	0.15292	0.13941

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.748
C2	0.000	0.722
C3	1.222	1.293
O4	-1.226	-1.332
H5	0.817	-1.319
H6	-0.922	1.315
H7	1.358	2.379
H8	2.129	0.677

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4779	2.4603	1.2235	1.1240	2.2021	3.4719	2.6887
C2	1.4779		1.3490	2.3923	2.1984	1.0959	2.1420	2.1294
C3	2.4603	1.3490		3.5898	2.6433	2.1441	1.0937	1.0964
O4	1.2235	2.3923	3.5898		2.0434	2.6642	4.5219	3.9106
H5	1.1240	2.1984	2.6433	2.0434		3.1559	3.7367	2.3883
H6	2.2021	1.0959	2.1441	2.6642	3.1559		2.5160	3.1167
H7	3.4719	2.1420	1.0937	4.5219	3.7367	2.5160		1.8680
H8	2.6887	2.1294	1.0964	3.9106	2.3883	3.1167	1.8680

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.919	C1	C2	H6	116.865
C2	C1	O4	124.376	C2	C1	H5	114.648
C2	C3	H7	122.196	C2	C3	H8	120.747
C3	C2	H6	122.215	O4	C1	H5	120.977
H7	C3	H8	117.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.641
2	C	1.195
3	C	0.513
4	O	-0.502
5	H	-0.314
6	H	-0.591
7	H	-0.441
8	H	-0.501

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

	x	y	z	Total
	2.530	2.243	0.000	3.382
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.004	-2.667	0.000
y	-2.667	-24.286	0.000
z	0.000	0.000	-25.052

Traceless
	x	y	z
x	-0.335	-2.667	0.000
y	-2.667	0.742	0.000
z	0.000	0.000	-0.406

Polar
3z²-r²	-0.813
x²-y²	-0.718
xy	-2.667
xz	0.000
yz	0.000

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

	x	y	z
x	8.119	1.845	0.000
y	1.845	7.764	0.000
z	0.000	0.000	4.308

<r²> (average value of r²) Å²

<r²>	84.800
(<r²>)^1/2	9.209

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.820481
Energy at 298.15K
HF Energy	-191.820481
Nuclear repulsion energy	103.618489

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/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'	3201	3201	4.24	60.30	0.64	0.78
2	A'	3115	3115	15.53	159.22	0.19	0.32
3	A'	3098	3098	10.02	60.93	0.14	0.25
4	A'	2826	2826	167.65	207.74	0.30	0.46
5	A'	1714	1714	103.05	17.47	0.71	0.83
6	A'	1617	1617	85.31	72.41	0.16	0.27
7	A'	1399	1399	37.78	6.68	0.59	0.74
8	A'	1383	1383	1.03	10.34	0.10	0.18
9	A'	1281	1281	2.96	22.01	0.27	0.42
10	A'	1044	1044	3.49	3.16	0.71	0.83
11	A'	914	914	59.28	8.67	0.09	0.16
12	A'	665	665	10.14	0.66	0.74	0.85
13	A'	279	279	6.52	3.81	0.32	0.49
14	A"	1000	1000	4.96	3.46	0.75	0.86
15	A"	992	992	39.87	1.11	0.75	0.86
16	A"	980	980	1.62	0.93	0.75	0.86
17	A"	533	533	8.94	1.27	0.75	0.86
18	A"	155	155	5.55	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13097.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13097.8 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/aug-cc-pVDZ

A	B	C
0.75946	0.20271	0.16001

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.891	-0.296
C2	0.000	0.896
C3	1.345	0.794
O4	-0.506	-1.458
H5	-1.989	-0.064
H6	-0.493	1.875
H7	1.987	1.679
H8	1.825	-0.190

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4884	2.4879	1.2240	1.1219	2.2078	3.4913	2.7182
C2	1.4884		1.3486	2.4074	2.2084	1.0969	2.1361	2.1230
C3	2.4879	1.3486		2.9152	3.4424	2.1324	1.0937	1.0946
O4	1.2240	2.4074	2.9152		2.0352	3.3333	4.0074	2.6536
H5	1.1219	2.2084	3.4424	2.0352		2.4491	4.3416	3.8157
H6	2.2078	1.0969	2.1324	3.3333	2.4491		2.4882	3.1043
H7	3.4913	2.1361	1.0937	4.0074	4.3416	2.4882		1.8759
H8	2.7182	2.1230	1.0946	2.6536	3.8157	3.1043	1.8759

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.481	C1	C2	H6	116.481
C2	C1	O4	124.857	C2	C1	H5	114.844
C2	C3	H7	121.663	C2	C3	H8	120.317
C3	C2	H6	121.038	O4	C1	H5	120.299
H7	C3	H8	118.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.642
2	C	1.091
3	C	0.547
4	O	-0.505
5	H	-0.266
6	H	-0.623
7	H	-0.441
8	H	-0.445

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

	x	y	z	Total
	0.357	2.771	0.000	2.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.687	-0.618	0.000
y	-0.618	-26.690	0.000
z	0.000	0.000	-25.020

Traceless
	x	y	z
x	5.168	-0.618	0.000
y	-0.618	-3.837	0.000
z	0.000	0.000	-1.332

Polar
3z²-r²	-2.664
x²-y²	6.003
xy	-0.618
xz	0.000
yz	0.000

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

	x	y	z
x	8.324	0.718	0.000
y	0.718	7.084	0.000
z	0.000	0.000	4.300

<r²> (average value of r²) Å²

<r²>	76.725
(<r²>)^1/2	8.759

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/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: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)