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-pVTZ

	hartrees
Energy at 0K	-191.871124
Energy at 298.15K
HF Energy	-191.871124
Nuclear repulsion energy	102.810702

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-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	3126	7.29	73.48	0.51	0.67
2	A'	3121	3074	2.99	110.16	0.29	0.45
3	A'	3082	3035	8.02	92.95	0.08	0.15
4	A'	2796	2753	111.39	128.29	0.28	0.44
5	A'	1709	1683	250.65	81.11	0.40	0.57
6	A'	1631	1606	2.32	42.05	0.12	0.21
7	A'	1426	1404	9.90	6.25	0.43	0.60
8	A'	1359	1338	5.83	21.91	0.30	0.46
9	A'	1275	1255	2.46	11.69	0.14	0.25
10	A'	1147	1130	38.43	11.58	0.61	0.76
11	A'	904	890	20.85	1.80	0.01	0.02
12	A'	562	553	3.78	7.27	0.17	0.29
13	A'	319	314	9.01	1.45	0.32	0.48
14	A"	1012	997	14.52	0.23	0.75	0.86
15	A"	996	981	3.85	1.90	0.75	0.86
16	A"	967	952	35.14	2.46	0.75	0.86
17	A"	596	587	9.29	0.58	0.75	0.86
18	A"	164	161	3.66	0.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13120.2 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12919.5 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 B97D3/aug-cc-pVTZ

A	B	C
1.59899	0.15444	0.14084

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.744
C2	0.000	0.721
C3	1.213	1.288
O4	-1.217	-1.329
H5	0.814	-1.307
H6	-0.916	1.308
H7	1.350	2.365
H8	2.113	0.675

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4726	2.4472	1.2167	1.1168	2.1901	3.4521	2.6711
C2	1.4726		1.3393	2.3838	2.1853	1.0877	2.1274	2.1134
C3	2.4472	1.3393		3.5714	2.6256	2.1291	1.0856	1.0886
O4	1.2167	2.3838	3.5714		2.0317	2.6537	4.4983	3.8864
H5	1.1168	2.1853	2.6256	2.0317		3.1354	3.7109	2.3695
H6	2.1901	1.0877	2.1291	2.6537	3.1354		2.5003	3.0940
H7	3.4521	2.1274	1.0856	4.4983	3.7109	2.5003		1.8543
H8	2.6711	2.1134	1.0886	3.8864	2.3695	3.0940	1.8543

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.907	C1	C2	H6	116.806
C2	C1	O4	124.568	C2	C1	H5	114.417
C2	C3	H7	122.290	C2	C3	H8	120.671
C3	C2	H6	122.288	O4	C1	H5	121.015
H7	C3	H8	117.040

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.186
2	C	-0.015
3	C	-0.645
4	O	-0.600
5	H	0.323
6	H	0.299
7	H	0.292
8	H	0.160

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

	x	y	z	Total
	2.492	2.222	0.000	3.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.876	-2.605	0.000
y	-2.605	-24.207	0.000
z	0.000	0.000	-24.958

Traceless
	x	y	z
x	-0.293	-2.605	0.000
y	-2.605	0.710	0.000
z	0.000	0.000	-0.417

Polar
3z²-r²	-0.834
x²-y²	-0.669
xy	-2.605
xz	0.000
yz	0.000

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

	x	y	z
x	8.019	1.778	0.000
y	1.778	7.704	0.000
z	0.000	0.000	4.305

<r²> (average value of r²) Å²

<r²>	84.010
(<r²>)^1/2	9.166

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.867453
Energy at 298.15K
HF Energy	-191.867453
Nuclear repulsion energy	104.177360

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-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	3137	3.51	59.13	0.63	0.77
2	A'	3107	3059	13.13	165.08	0.18	0.30
3	A'	3093	3045	9.68	50.29	0.18	0.30
4	A'	2819	2775	164.90	206.40	0.30	0.46
5	A'	1721	1695	104.17	17.58	0.69	0.82
6	A'	1614	1590	82.71	70.04	0.16	0.27
7	A'	1409	1388	40.65	8.25	0.45	0.62
8	A'	1396	1375	0.72	9.58	0.12	0.22
9	A'	1290	1270	2.99	22.91	0.25	0.40
10	A'	1052	1036	4.06	3.50	0.66	0.79
11	A'	908	894	61.30	7.76	0.08	0.14
12	A'	669	659	9.36	0.56	0.74	0.85
13	A'	281	277	6.45	3.75	0.30	0.46
14	A"	1010	994	10.37	2.79	0.75	0.86
15	A"	1000	985	19.19	1.03	0.75	0.86
16	A"	982	967	16.10	1.41	0.75	0.86
17	A"	535	527	8.79	1.20	0.75	0.86
18	A"	147	145	5.65	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13108.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12908.3 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-pVTZ

A	B	C
0.77007	0.20437	0.16151

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

Geometric Data calculated at B97D3/aug-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		1.4841	2.4755	1.2169	1.1144	2.1968	3.4725	2.7018
C2	1.4841		1.3388	2.3987	2.1971	1.0886	2.1214	2.1075
C3	2.4755	1.3388		2.9033	3.4219	2.1174	1.0856	1.0869
O4	1.2169	2.3987	2.9033		2.0228	3.3163	3.9876	2.6419
H5	1.1144	2.1971	3.4219	2.0228		2.4349	4.3155	3.7913
H6	2.1968	1.0886	2.1174	3.3163	2.4349		2.4724	3.0820
H7	3.4725	2.1214	1.0856	3.9876	4.3155	2.4724		1.8619
H8	2.7018	2.1075	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	122.465	C1	C2	H6	116.432
C2	C1	O4	124.974	C2	C1	H5	114.714
C2	C3	H7	121.744	C2	C3	H8	120.286
C3	C2	H6	121.103	O4	C1	H5	120.312
H7	C3	H8	117.970

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.116
2	C	0.035
3	C	-0.551
4	O	-0.635
5	H	0.338
6	H	0.221
7	H	0.273
8	H	0.204

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

	x	y	z	Total
	0.348	2.737	0.000	2.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.652	-0.601	0.000
y	-0.601	-26.560	0.000
z	0.000	0.000	-24.932

Traceless
	x	y	z
x	5.094	-0.601	0.000
y	-0.601	-3.769	0.000
z	0.000	0.000	-1.326

Polar
3z²-r²	-2.651
x²-y²	5.909
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	8.230	0.711	0.000
y	0.711	7.025	0.000
z	0.000	0.000	4.291

<r²> (average value of r²) Å²

<r²>	76.075
(<r²>)^1/2	8.722

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)