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 PBE1PBE/3-21G

	hartrees
Energy at 0K	-190.622505
Energy at 298.15K
HF Energy	-190.622505
Nuclear repulsion energy	102.663078

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 PBE1PBE/3-21G

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'	3268	3138	4.14	58.89	0.43	0.60
2	A'	3224	3097	0.71	79.49	0.39	0.57
3	A'	3166	3041	3.16	61.67	0.11	0.19
4	A'	2917	2801	97.13	75.14	0.28	0.44
5	A'	1751	1682	135.25	54.72	0.37	0.54
6	A'	1704	1637	3.63	13.05	0.16	0.27
7	A'	1494	1434	13.70	10.28	0.46	0.63
8	A'	1431	1374	5.01	16.28	0.53	0.69
9	A'	1329	1276	2.44	8.79	0.37	0.54
10	A'	1178	1131	25.01	10.53	0.62	0.77
11	A'	942	905	32.89	0.76	0.10	0.18
12	A'	575	552	5.72	5.81	0.34	0.51
13	A'	324	311	7.55	0.66	0.34	0.51
14	A"	1069	1027	4.81	6.70	0.75	0.86
15	A"	1062	1020	9.64	1.59	0.75	0.86
16	A"	1022	982	70.45	0.60	0.75	0.86
17	A"	629	604	15.24	6.08	0.75	0.86
18	A"	189	182	2.57	1.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13636.8 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 13096.8 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 PBE1PBE/3-21G

A	B	C
1.60002	0.15412	0.14058

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.148	-0.737
C2	0.000	0.727
C3	1.213	1.282
O4	-1.222	-1.337
H5	0.828	-1.267
H6	-0.912	1.315
H7	1.361	2.356
H8	2.109	0.663

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4723	2.4351	1.2304	1.1097	2.1906	3.4420	2.6558
C2	1.4723		1.3339	2.3992	2.1589	1.0853	2.1226	2.1099
C3	2.4351	1.3339		3.5763	2.5774	2.1256	1.0846	1.0888
O4	1.2304	2.3992	3.5763		2.0510	2.6708	4.5071	3.8853
H5	1.1097	2.1589	2.5774	2.0510		3.1135	3.6619	2.3160
H6	2.1906	1.0853	2.1256	2.6708	3.1135		2.5001	3.0908
H7	3.4420	2.1226	1.0846	4.5071	3.6619	2.5001		1.8513
H8	2.6558	2.1099	1.0888	3.8853	2.3160	3.0908	1.8513

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.324	C1	C2	H6	117.049
C2	C1	O4	124.938	C2	C1	H5	112.713
C2	C3	H7	122.397	C2	C3	H8	120.788
C3	C2	H6	122.627	O4	C1	H5	122.349
H7	C3	H8	116.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.239
2	C	-0.305
3	C	-0.400
4	O	-0.439
5	H	0.180
6	H	0.251
7	H	0.242
8	H	0.232

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

	x	y	z	Total
	2.325	2.036	0.000	3.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.873	-2.492	0.000
y	-2.492	-23.704	0.000
z	0.000	0.000	-24.955

Traceless
	x	y	z
x	0.457	-2.492	0.000
y	-2.492	0.709	0.000
z	0.000	0.000	-1.166

Polar
3z²-r²	-2.332
x²-y²	-0.168
xy	-2.492
xz	0.000
yz	0.000

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

	x	y	z
x	6.261	1.653	0.000
y	1.653	5.622	0.000
z	0.000	0.000	1.551

<r²> (average value of r²) Å²

<r²>	83.755
(<r²>)^1/2	9.152

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-190.622197
Energy at 298.15K
HF Energy	-190.622197
Nuclear repulsion energy	104.560800

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 PBE1PBE/3-21G

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'	3278	3148	1.48	49.10	0.50	0.67
2	A'	3222	3095	5.43	86.52	0.33	0.50
3	A'	3177	3051	2.65	55.74	0.10	0.18
4	A'	2974	2856	132.61	128.34	0.32	0.49
5	A'	1759	1689	28.43	2.92	0.75	0.85
6	A'	1675	1608	76.83	45.21	0.25	0.40
7	A'	1474	1416	35.31	7.20	0.30	0.46
8	A'	1451	1394	13.23	10.86	0.72	0.84
9	A'	1356	1302	2.23	13.74	0.46	0.63
10	A'	1105	1061	9.23	5.44	0.73	0.84
11	A'	947	910	62.72	4.56	0.20	0.33
12	A'	709	681	4.95	0.72	0.68	0.81
13	A'	298	287	9.77	2.92	0.49	0.66
14	A"	1088	1045	1.84	11.33	0.75	0.86
15	A"	1052	1010	48.99	0.76	0.75	0.86
16	A"	1044	1002	21.52	0.01	0.75	0.86
17	A"	597	573	16.91	7.16	0.75	0.86
18	A"	242	232	8.27	1.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13723.1 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 13179.6 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 PBE1PBE/3-21G

A	B	C
0.74057	0.21312	0.16549

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.890	-0.268
C2	0.000	0.913
C3	1.323	0.740
O4	-0.489	-1.434
H5	-1.967	-0.024
H6	-0.464	1.894
H7	2.025	1.566
H8	1.720	-0.272

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4788	2.4317	1.2333	1.1044	2.2038	3.4444	2.6103
C2	1.4788		1.3340	2.3976	2.1790	1.0853	2.1281	2.0890
C3	2.4317	1.3340		2.8304	3.3776	2.1268	1.0844	1.0877
O4	1.2333	2.3976	2.8304		2.0429	3.3286	3.9147	2.4963
H5	1.1044	2.1790	3.3776	2.0429		2.4373	4.2976	3.6958
H6	2.2038	1.0853	2.1268	3.3286	2.4373		2.5105	3.0762
H7	3.4444	2.1281	1.0844	3.9147	4.2976	2.5105		1.8636
H8	2.6103	2.0890	1.0877	2.4963	3.6958	3.0762	1.8636

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.569	C1	C2	H6	117.700
C2	C1	O4	124.019	C2	C1	H5	114.251
C2	C3	H7	122.944	C2	C3	H8	118.872
C3	C2	H6	122.731	O4	C1	H5	121.730
H7	C3	H8	118.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.233
2	C	-0.337
3	C	-0.366
4	O	-0.438
5	H	0.189
6	H	0.232
7	H	0.234
8	H	0.254

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

	x	y	z	Total
	0.259	2.531	0.000	2.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.899	-0.664	0.000
y	-0.664	-25.692	0.000
z	0.000	0.000	-24.930

Traceless
	x	y	z
x	5.412	-0.664	0.000
y	-0.664	-3.277	0.000
z	0.000	0.000	-2.135

Polar
3z²-r²	-4.270
x²-y²	5.793
xy	-0.664
xz	0.000
yz	0.000

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

	x	y	z
x	6.384	0.403	0.000
y	0.403	5.044	0.000
z	0.000	0.000	1.556

<r²> (average value of r²) Å²

<r²>	74.286
(<r²>)^1/2	8.619

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBE1PBE/3-21G

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: PBE1PBE/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)