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 B3LYP/SDD

	hartrees
Energy at 0K	-191.885403
Energy at 298.15K
HF Energy	-191.885403
Nuclear repulsion energy	101.623627

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 B3LYP/SDD

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'	3271	3145	15.67	60.46	0.51	0.68
2	A'	3208	3084	2.99	86.96	0.30	0.46
3	A'	3159	3037	6.48	69.81	0.11	0.20
4	A'	2972	2857	92.43	82.60	0.28	0.44
5	A'	1696	1631	132.26	122.23	0.26	0.41
6	A'	1651	1587	79.41	2.58	0.68	0.81
7	A'	1470	1413	8.84	7.29	0.48	0.65
8	A'	1405	1351	10.28	27.23	0.41	0.58
9	A'	1302	1252	1.00	12.24	0.39	0.57
10	A'	1189	1143	26.77	15.96	0.68	0.81
11	A'	935	899	28.33	1.50	0.16	0.27
12	A'	567	545	7.48	8.17	0.38	0.55
13	A'	320	307	10.22	0.89	0.47	0.64
14	A"	1049	1009	0.55	4.40	0.75	0.86
15	A"	1038	998	80.41	2.86	0.75	0.86
16	A"	1016	977	22.64	0.42	0.75	0.86
17	A"	623	599	14.65	3.13	0.75	0.86
18	A"	180	173	5.82	1.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13525.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 13001.8 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 B3LYP/SDD

A	B	C
1.58381	0.15059	0.13751

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.136	-0.751
C2	0.000	0.722
C3	1.218	1.314
O4	-1.232	-1.352
H5	0.821	-1.312
H6	-0.924	1.297
H7	1.333	2.395
H8	2.135	0.725

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4798	2.4702	1.2490	1.1093	2.1950	3.4728	2.7091
C2	1.4798		1.3542	2.4124	2.1935	1.0886	2.1391	2.1347
C3	2.4702	1.3542		3.6208	2.6563	2.1421	1.0869	1.0898
O4	1.2490	2.4124	3.6208		2.0527	2.6673	4.5408	3.9558
H5	1.1093	2.1935	2.6563	2.0527		3.1391	3.7425	2.4244
H6	2.1950	1.0886	2.1421	2.6673	3.1391		2.5099	3.1119
H7	3.4728	2.1391	1.0869	4.5408	3.7425	2.5099		1.8523
H8	2.7091	2.1347	1.0898	3.9558	2.4244	3.1119	1.8523

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.227	C1	C2	H6	116.608
C2	C1	O4	124.044	C2	C1	H5	115.064
C2	C3	H7	122.012	C2	C3	H8	121.351
C3	C2	H6	122.165	O4	C1	H5	120.892
H7	C3	H8	116.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.060
2	C	-0.091
3	C	-0.476
4	O	-0.226
5	H	0.161
6	H	0.251
7	H	0.227
8	H	0.215

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

	x	y	z	Total
	2.936	2.375	0.000	3.776
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.614	-3.444	0.000
y	-3.444	-24.181	0.000
z	0.000	0.000	-25.160

Traceless
	x	y	z
x	0.057	-3.444	0.000
y	-3.444	0.706	0.000
z	0.000	0.000	-0.763

Polar
3z²-r²	-1.525
x²-y²	-0.433
xy	-3.444
xz	0.000
yz	0.000

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

	x	y	z
x	6.757	2.151	0.000
y	2.151	6.115	0.000
z	0.000	0.000	2.110

<r²> (average value of r²) Å²

<r²>	85.580
(<r²>)^1/2	9.251

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-191.882612
Energy at 298.15K
HF Energy	-191.882612
Nuclear repulsion energy	103.077869

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 B3LYP/SDD

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'	3279	3152	8.39	47.65	0.59	0.74
2	A'	3198	3074	16.61	119.51	0.22	0.36
3	A'	3165	3043	5.74	50.44	0.14	0.24
4	A'	2991	2875	128.20	127.50	0.31	0.47
5	A'	1697	1631	23.47	6.44	0.35	0.52
6	A'	1639	1575	139.96	82.70	0.24	0.38
7	A'	1453	1397	50.44	11.30	0.34	0.51
8	A'	1430	1375	3.22	12.37	0.39	0.56
9	A'	1325	1273	2.14	16.28	0.49	0.66
10	A'	1087	1045	8.31	4.95	0.75	0.86
11	A'	944	908	55.77	7.89	0.28	0.43
12	A'	685	659	10.16	2.39	0.75	0.86
13	A'	278	267	7.81	5.09	0.49	0.66
14	A"	1059	1018	0.52	7.97	0.75	0.86
15	A"	1046	1006	83.66	0.51	0.75	0.86
16	A"	1017	978	1.88	0.90	0.75	0.86
17	A"	576	554	17.80	2.81	0.75	0.86
18	A"	188	180	10.37	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13528.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 13004.6 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 B3LYP/SDD

A	B	C
0.74579	0.20149	0.15863

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.898	-0.283
C2	0.000	0.903
C3	1.350	0.792
O4	-0.508	-1.471
H5	-1.981	-0.051
H6	-0.486	1.878
H7	1.998	1.665
H8	1.819	-0.190

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4874	2.4914	1.2503	1.1075	2.1996	3.4900	2.7185
C2	1.4874		1.3543	2.4278	2.1983	1.0893	2.1385	2.1222
C3	2.4914	1.3543		2.9282	3.4355	2.1328	1.0873	1.0883
O4	1.2503	2.4278	2.9282		2.0457	3.3489	4.0145	2.6568
H5	1.1075	2.1983	3.4355	2.0457		2.4399	4.3330	3.8024
H6	2.1996	1.0893	2.1328	3.3489	2.4399		2.4932	3.0966
H7	3.4900	2.1385	1.0873	4.0145	4.3330	2.4932		1.8634
H8	2.7185	2.1222	1.0883	2.6568	3.8024	3.0966	1.8634

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.429	C1	C2	H6	116.373
C2	C1	O4	124.727	C2	C1	H5	115.028
C2	C3	H7	121.906	C2	C3	H8	120.247
C3	C2	H6	121.197	O4	C1	H5	120.245
H7	C3	H8	117.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.058
2	C	-0.125
3	C	-0.439
4	O	-0.224
5	H	0.163
6	H	0.218
7	H	0.219
8	H	0.246

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

	x	y	z	Total
	0.238	3.214	0.000	3.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.428	-0.908	0.000
y	-0.908	-26.819	0.000
z	0.000	0.000	-25.125

Traceless
	x	y	z
x	6.544	-0.908	0.000
y	-0.908	-4.542	0.000
z	0.000	0.000	-2.002

Polar
3z²-r²	-4.003
x²-y²	7.390
xy	-0.908
xz	0.000
yz	0.000

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

	x	y	z
x	6.734	0.655	0.000
y	0.655	5.529	0.000
z	0.000	0.000	2.133

<r²> (average value of r²) Å²

<r²>	76.940
(<r²>)^1/2	8.772

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)