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 B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.856194
Energy at 298.15K
HF Energy	-191.599146
Nuclear repulsion energy	103.313938

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 B2PLYP=FULLultrafine/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'	3250	3118	3.55	65.09	0.48	0.64
2	A'	3203	3072	0.69	102.99	0.27	0.43
3	A'	3159	3030	4.45	80.41	0.08	0.14
4	A'	2918	2799	83.24	110.72	0.26	0.41
5	A'	1750	1679	237.42	94.53	0.35	0.51
6	A'	1676	1607	3.43	31.11	0.09	0.16
7	A'	1466	1406	10.35	6.29	0.44	0.61
8	A'	1395	1338	5.32	22.22	0.27	0.42
9	A'	1306	1253	2.80	11.39	0.14	0.25
10	A'	1181	1133	39.37	13.05	0.61	0.75
11	A'	928	890	19.32	1.54	0.00	0.01
12	A'	573	550	4.12	6.29	0.16	0.28
13	A'	322	309	10.37	1.04	0.31	0.47
14	A"	1043	1000	8.39	0.46	0.75	0.86
15	A"	1034	992	8.88	1.60	0.75	0.86
16	A"	1005	964	38.64	2.63	0.75	0.86
17	A"	620	594	10.24	0.66	0.75	0.86
18	A"	170	163	4.59	0.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13499.7 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 12947.6 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
1.61032	0.15604	0.14226

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.149	-0.741
C2	0.000	0.719
C3	1.210	1.279
O4	-1.214	-1.320
H5	0.803	-1.303
H6	-0.909	1.304
H7	1.348	2.349
H8	2.100	0.665

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4675	2.4337	1.2123	1.1055	2.1810	3.4326	2.6522
C2	1.4675		1.3327	2.3732	2.1758	1.0803	2.1145	2.1011
C3	2.4337	1.3327		3.5533	2.6133	2.1186	1.0788	1.0817
O4	1.2123	2.3732	3.5533		2.0167	2.6414	4.4744	3.8630
H5	1.1055	2.1758	2.6133	2.0167		3.1184	3.6918	2.3569
H6	2.1810	1.0803	2.1186	2.6414	3.1184		2.4867	3.0762
H7	3.4326	2.1145	1.0788	4.4744	3.6918	2.4867		1.8442
H8	2.6522	2.1011	1.0817	3.8630	2.3569	3.0762	1.8442

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.630	C1	C2	H6	116.923
C2	C1	O4	124.377	C2	C1	H5	114.751
C2	C3	H7	122.170	C2	C3	H8	120.618
C3	C2	H6	122.447	O4	C1	H5	120.872
H7	C3	H8	117.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	C	-0.067
3	C	-0.887
4	O	-0.588
5	H	0.456
6	H	0.377
7	H	0.447
8	H	0.269

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

	x	y	z	Total
	2.571	2.168	0.000	3.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.003	-2.746	-0.006
y	-2.746	-24.375	-0.007
z	-0.006	-0.007	-25.208

Traceless
	x	y	z
x	-0.211	-2.746	-0.006
y	-2.746	0.730	-0.007
z	-0.006	-0.007	-0.519

Polar
3z²-r²	-1.038
x²-y²	-0.628
xy	-2.746
xz	-0.006
yz	-0.007

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

	x	y	z
x	7.697	1.727	0.001
y	1.727	7.270	0.001
z	0.001	0.001	4.223

<r²> (average value of r²) Å²

<r²>	83.424
(<r²>)^1/2	9.134

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.852516
Energy at 298.15K
HF Energy	-191.595331
Nuclear repulsion energy	104.790248

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 B2PLYP=FULLultrafine/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'	3261	3127	1.24	53.00	0.59	0.74
2	A'	3191	3061	9.36	140.06	0.19	0.32
3	A'	3167	3038	4.62	54.14	0.12	0.22
4	A'	2945	2824	126.13	176.53	0.28	0.44
5	A'	1757	1685	95.83	16.16	0.65	0.79
6	A'	1665	1597	75.76	71.09	0.14	0.25
7	A'	1449	1390	42.66	7.80	0.46	0.63
8	A'	1434	1375	1.29	10.25	0.11	0.20
9	A'	1321	1267	2.67	21.33	0.25	0.39
10	A'	1076	1032	3.79	3.42	0.68	0.81
11	A'	939	900	61.53	6.37	0.07	0.13
12	A'	684	656	12.09	0.67	0.75	0.86
13	A'	286	275	6.86	3.39	0.31	0.47
14	A"	1047	1004	4.93	3.48	0.75	0.86
15	A"	1031	989	33.57	0.55	0.75	0.86
16	A"	1018	976	9.69	1.36	0.75	0.86
17	A"	566	543	10.20	0.74	0.75	0.86
18	A"	146	140	6.51	0.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13490.8 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 12939.1 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.77121	0.20826	0.16398

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.885	-0.291
C2	0.000	0.893
C3	1.327	0.779
O4	-0.495	-1.440
H5	-1.966	-0.074
H6	-0.480	1.862
H7	1.970	1.645
H8	1.786	-0.199

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4788	2.4577	1.2127	1.1028	2.1907	3.4501	2.6727
C2	1.4788		1.3322	2.3851	2.1910	1.0810	2.1088	2.0936
C3	2.4577	1.3322		2.8713	3.4020	2.1071	1.0788	1.0803
O4	1.2127	2.3851	2.8713		2.0075	3.3014	3.9492	2.5969
H5	1.1028	2.1910	3.4020	2.0075		2.4397	4.2953	3.7543
H6	2.1907	1.0810	2.1071	3.3014	2.4397		2.4602	3.0632
H7	3.4501	2.1088	1.0788	3.9492	4.2953	2.4602		1.8535
H8	2.6727	2.0936	1.0803	2.5969	3.7543	3.0632	1.8535

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.840	C1	C2	H6	116.848
C2	C1	O4	124.489	C2	C1	H5	115.371
C2	C3	H7	121.658	C2	C3	H8	120.054
C3	C2	H6	121.312	O4	C1	H5	120.140
H7	C3	H8	118.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.086
2	C	-0.054
3	C	-0.791
4	O	-0.616
5	H	0.462
6	H	0.358
7	H	0.389
8	H	0.336

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

	x	y	z	Total
	0.205	2.755	0.000	2.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.550	-0.691	-0.004
y	-0.691	-26.796	-0.007
z	-0.004	-0.007	-25.180

Traceless
	x	y	z
x	5.438	-0.691	-0.004
y	-0.691	-3.931	-0.007
z	-0.004	-0.007	-1.507

Polar
3z²-r²	-3.014
x²-y²	6.246
xy	-0.691
xz	-0.004
yz	-0.007

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

	x	y	z
x	7.784	0.612	0.000
y	0.612	6.665	0.002
z	0.000	0.002	4.208

<r²> (average value of r²) Å²

<r²>	75.239
(<r²>)^1/2	8.674

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)