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/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.871382
Energy at 298.15K
HF Energy	-191.871382
Nuclear repulsion energy	102.817376

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/daug-cc-pVTZ

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'	3175	3175	7.24	73.29	0.51	0.68
2	A'	3119	3119	3.08	110.52	0.28	0.44
3	A'	3082	3082	8.04	92.57	0.08	0.15
4	A'	2793	2793	112.16	129.34	0.28	0.44
5	A'	1711	1711	249.90	81.27	0.39	0.56
6	A'	1632	1632	2.35	42.35	0.12	0.21
7	A'	1426	1426	10.00	6.37	0.42	0.60
8	A'	1359	1359	5.69	21.81	0.30	0.46
9	A'	1275	1275	2.39	11.87	0.14	0.25
10	A'	1148	1148	38.39	11.41	0.62	0.76
11	A'	903	903	20.85	1.79	0.01	0.02
12	A'	562	562	3.79	7.29	0.16	0.28
13	A'	318	318	9.01	1.45	0.32	0.49
14	A"	1013	1013	15.00	0.24	0.75	0.86
15	A"	996	996	3.31	1.92	0.75	0.86
16	A"	967	967	34.94	2.43	0.75	0.86
17	A"	596	596	9.20	0.57	0.75	0.86
18	A"	163	163	3.64	0.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13119.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13119.2 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/daug-cc-pVTZ

A	B	C
1.60108	0.15440	0.14082

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.149	-0.745
C2	0.000	0.720
C3	1.212	1.290
O4	-1.216	-1.330
H5	0.815	-1.308
H6	-0.917	1.305
H7	1.345	2.368
H8	2.114	0.681

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4724	2.4485	1.2163	1.1171	2.1890	3.4528	2.6750
C2	1.4724		1.3391	2.3830	2.1856	1.0879	2.1270	2.1141
C3	2.4485	1.3391		3.5717	2.6284	2.1286	1.0856	1.0886
O4	1.2163	2.3830	3.5717		2.0316	2.6514	4.4975	3.8898
H5	1.1171	2.1856	2.6284	2.0316		3.1351	3.7137	2.3754
H6	2.1890	1.0879	2.1286	2.6514	3.1351		2.4990	3.0943
H7	3.4528	2.1270	1.0856	4.4975	3.7137	2.4990		1.8537
H8	2.6750	2.1141	1.0886	3.8898	2.3754	3.0943	1.8537

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.046	C1	C2	H6	116.717
C2	C1	O4	124.548	C2	C1	H5	114.439
C2	C3	H7	122.263	C2	C3	H8	120.752
C3	C2	H6	122.238	O4	C1	H5	121.012
H7	C3	H8	116.985

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.474
2	C	-0.006
3	C	-0.998
4	O	-1.034
5	H	0.538
6	H	0.312
7	H	0.304
8	H	0.410

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

	x	y	z	Total
	2.486	2.221	0.000	3.334
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.870	-2.597	0.000
y	-2.597	-24.204	0.000
z	0.000	0.000	-24.958

Traceless
	x	y	z
x	-0.289	-2.597	0.000
y	-2.597	0.710	0.000
z	0.000	0.000	-0.422

Polar
3z²-r²	-0.844
x²-y²	-0.666
xy	-2.597
xz	0.000
yz	0.000

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

	x	y	z
x	8.024	1.767	0.000
y	1.767	7.726	0.000
z	0.000	0.000	4.332

<r²> (average value of r²) Å²

<r²>	84.019
(<r²>)^1/2	9.166

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.867702
Energy at 298.15K
HF Energy	-191.867702
Nuclear repulsion energy	104.175260

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/daug-cc-pVTZ

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'	3186	3186	3.47	59.01	0.63	0.77
2	A'	3106	3106	13.13	165.07	0.18	0.30
3	A'	3092	3092	9.69	50.10	0.18	0.30
4	A'	2817	2817	165.33	207.36	0.30	0.46
5	A'	1721	1721	103.99	17.54	0.69	0.82
6	A'	1614	1614	82.34	70.50	0.16	0.27
7	A'	1409	1409	40.63	8.45	0.44	0.61
8	A'	1395	1395	0.73	9.53	0.13	0.23
9	A'	1290	1290	2.99	23.07	0.25	0.40
10	A'	1052	1052	4.05	3.46	0.66	0.79
11	A'	907	907	61.28	7.76	0.08	0.14
12	A'	669	669	9.30	0.54	0.73	0.85
13	A'	281	281	6.45	3.75	0.30	0.46
14	A"	1009	1009	12.73	2.58	0.75	0.86
15	A"	1000	1000	16.59	1.32	0.75	0.86
16	A"	982	982	16.17	1.46	0.75	0.86
17	A"	535	535	8.81	1.17	0.75	0.86
18	A"	149	149	5.61	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13106.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13106.4 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 B97D3/daug-cc-pVTZ

A	B	C
0.77005	0.20436	0.16150

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.298
C2	0.000	0.893
C3	1.335	0.795
O4	-0.502	-1.453
H5	-1.976	-0.068
H6	-0.493	1.863
H7	1.972	1.674
H8	1.814	-0.181

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4842	2.4755	1.2169	1.1145	2.1969	3.4726	2.7017
C2	1.4842		1.3388	2.3988	2.1972	1.0887	2.1215	2.1074
C3	2.4755	1.3388		2.9034	3.4220	2.1174	1.0856	1.0869
O4	1.2169	2.3988	2.9034		2.0229	3.3164	3.9876	2.6419
H5	1.1145	2.1972	3.4220	2.0229		2.4350	4.3157	3.7913
H6	2.1969	1.0887	2.1174	3.3164	2.4350		2.4725	3.0820
H7	3.4726	2.1215	1.0856	3.9876	4.3157	2.4725		1.8619
H8	2.7017	2.1074	1.0869	2.6419	3.7913	3.0820	1.8619

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.461	C1	C2	H6	116.434
C2	C1	O4	124.977	C2	C1	H5	114.711
C2	C3	H7	121.750	C2	C3	H8	120.282
C3	C2	H6	121.105	O4	C1	H5	120.312
H7	C3	H8	117.969

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.605
2	C	-0.124
3	C	-0.821
4	O	-1.201
5	H	0.740
6	H	0.317
7	H	0.312
8	H	0.172

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

	x	y	z	Total
	0.349	2.734	0.000	2.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.653	-0.601	0.000
y	-0.601	-26.552	0.000
z	0.000	0.000	-24.932

Traceless
	x	y	z
x	5.089	-0.601	0.000
y	-0.601	-3.759	0.000
z	0.000	0.000	-1.329

Polar
3z²-r²	-2.658
x²-y²	5.899
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	8.242	0.712	0.000
y	0.712	7.038	0.000
z	0.000	0.000	4.314

<r²> (average value of r²) Å²

<r²>	76.076
(<r²>)^1/2	8.722

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)