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 B3LYPultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.992779
Energy at 298.15K
HF Energy	-191.992779
Nuclear repulsion energy	103.272697

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 B3LYPultrafine/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'	3223	3223	4.15	66.97	0.51	0.68
2	A'	3170	3170	1.45	101.00	0.28	0.44
3	A'	3133	3133	5.04	86.51	0.08	0.15
4	A'	2878	2878	87.25	113.74	0.27	0.43
5	A'	1768	1768	269.61	87.51	0.38	0.55
6	A'	1677	1677	2.10	46.98	0.12	0.21
7	A'	1458	1458	11.22	7.38	0.42	0.59
8	A'	1390	1390	6.11	21.15	0.29	0.45
9	A'	1303	1303	2.29	12.14	0.16	0.27
10	A'	1173	1173	40.02	12.95	0.61	0.75
11	A'	924	924	21.74	1.46	0.01	0.02
12	A'	573	573	4.39	6.50	0.16	0.27
13	A'	324	324	10.21	1.30	0.31	0.48
14	A"	1038	1038	11.94	0.28	0.75	0.86
15	A"	1031	1031	1.58	2.27	0.75	0.86
16	A"	1004	1004	42.52	2.43	0.75	0.86
17	A"	615	615	10.14	0.62	0.75	0.86
18	A"	169	169	4.54	0.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13425.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13425.0 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 B3LYPultrafine/daug-cc-pVTZ

A	B	C
1.61238	0.15573	0.14201

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.148	-0.745
C2	0.000	0.718
C3	1.204	1.287
O4	-1.209	-1.324
H5	0.808	-1.309
H6	-0.915	1.298
H7	1.334	2.360
H8	2.104	0.683

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4703	2.4401	1.2092	1.1093	2.1824	3.4403	2.6665
C2	1.4703		1.3315	2.3733	2.1818	1.0831	2.1158	2.1045
C3	2.4401	1.3315		3.5552	2.6255	2.1187	1.0811	1.0838
O4	1.2092	2.3733	3.5552		2.0167	2.6390	4.4768	3.8739
H5	1.1093	2.1818	2.6255	2.0167		3.1245	3.7062	2.3767
H6	2.1824	1.0831	2.1187	2.6390	3.1245		2.4871	3.0809
H7	3.4403	2.1158	1.0811	4.4768	3.7062	2.4871		1.8449
H8	2.6665	2.1045	1.0838	3.8739	2.3767	3.0809	1.8449

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.042	C1	C2	H6	116.629
C2	C1	O4	124.393	C2	C1	H5	114.791
C2	C3	H7	122.215	C2	C3	H8	120.881
C3	C2	H6	122.329	O4	C1	H5	120.817
H7	C3	H8	116.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.168
2	C	-0.002
3	C	-1.260
4	O	-0.942
5	H	0.627
6	H	0.437
7	H	0.421
8	H	0.551

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

	x	y	z	Total
	2.587	2.216	0.000	3.406
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.003	-2.755	0.000
y	-2.755	-24.353	0.000
z	0.000	0.000	-25.120

Traceless
	x	y	z
x	-0.266	-2.755	0.000
y	-2.755	0.708	0.000
z	0.000	0.000	-0.442

Polar
3z²-r²	-0.884
x²-y²	-0.650
xy	-2.755
xz	0.000
yz	0.000

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

	x	y	z
x	7.796	1.749	0.000
y	1.749	7.417	0.000
z	0.000	0.000	4.259

<r²> (average value of r²) Å²

<r²>	83.544
(<r²>)^1/2	9.140

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.989037
Energy at 298.15K
HF Energy	-191.989037
Nuclear repulsion energy	104.695563

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 B3LYPultrafine/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'	3233	3233	1.53	55.26	0.62	0.76
2	A'	3158	3158	10.21	141.08	0.20	0.33
3	A'	3141	3141	5.52	55.60	0.13	0.23
4	A'	2898	2898	134.05	182.29	0.29	0.45
5	A'	1776	1776	120.01	19.24	0.66	0.79
6	A'	1663	1663	77.48	72.99	0.14	0.25
7	A'	1440	1440	44.23	8.57	0.43	0.60
8	A'	1427	1427	1.39	9.03	0.14	0.24
9	A'	1318	1318	3.05	23.08	0.25	0.40
10	A'	1076	1076	4.33	3.39	0.66	0.80
11	A'	928	928	63.66	6.81	0.07	0.13
12	A'	684	684	11.90	0.63	0.74	0.85
13	A'	285	285	6.83	3.61	0.31	0.47
14	A"	1041	1041	2.60	4.41	0.75	0.86
15	A"	1028	1028	39.53	0.68	0.75	0.86
16	A"	1019	1019	6.20	0.70	0.75	0.86
17	A"	558	558	9.89	0.83	0.75	0.86
18	A"	148	148	6.41	0.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13410.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13410.4 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 B3LYPultrafine/daug-cc-pVTZ

A	B	C
0.77623	0.20666	0.16321

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.883	-0.298
C2	0.000	0.891
C3	1.327	0.790
O4	-0.496	-1.444
H5	-1.968	-0.078
H6	-0.490	1.857
H7	1.964	1.664
H8	1.802	-0.183

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4814	2.4641	1.2096	1.1072	2.1912	3.4577	2.6878
C2	1.4814		1.3311	2.3873	2.1937	1.0838	2.1103	2.0974
C3	2.4641	1.3311		2.8841	3.4080	2.1078	1.0810	1.0824
O4	1.2096	2.3873	2.8841		2.0087	3.3016	3.9639	2.6217
H5	1.1072	2.1937	3.4080	2.0087		2.4348	4.3004	3.7717
H6	2.1912	1.0838	2.1078	3.3016	2.4348		2.4615	3.0686
H7	3.4577	2.1103	1.0810	3.9639	4.3004	2.4615		1.8538
H8	2.6878	2.0974	1.0824	2.6217	3.7717	3.0686	1.8538

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.268	C1	C2	H6	116.487
C2	C1	O4	124.726	C2	C1	H5	115.109
C2	C3	H7	121.716	C2	C3	H8	120.348
C3	C2	H6	121.245	O4	C1	H5	120.166
H7	C3	H8	117.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.265
2	C	-0.047
3	C	-1.117
4	O	-1.130
5	H	0.869
6	H	0.403
7	H	0.433
8	H	0.324

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

	x	y	z	Total
	0.262	2.798	0.000	2.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.535	-0.646	0.000
y	-0.646	-26.824	0.000
z	0.000	0.000	-25.091

Traceless
	x	y	z
x	5.422	-0.646	0.000
y	-0.646	-4.011	0.000
z	0.000	0.000	-1.411

Polar
3z²-r²	-2.822
x²-y²	6.289
xy	-0.646
xz	0.000
yz	0.000

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

	x	y	z
x	7.945	0.657	0.000
y	0.657	6.761	0.000
z	0.000	0.000	4.240

<r²> (average value of r²) Å²

<r²>	75.511
(<r²>)^1/2	8.690

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)