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/6-31G(2df,p)

	hartrees
Energy at 0K	-191.927045
Energy at 298.15K
HF Energy	-191.927045
Nuclear repulsion energy	103.107923

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/6-31G(2df,p)

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'	3235	3122	5.30	61.46	0.53	0.69
2	A'	3183	3071	2.14	95.83	0.32	0.48
3	A'	3144	3034	4.88	65.96	0.10	0.19
4	A'	2867	2767	97.65	81.97	0.29	0.45
5	A'	1804	1741	209.53	54.95	0.37	0.54
6	A'	1685	1626	3.33	28.41	0.19	0.33
7	A'	1457	1406	9.90	5.91	0.51	0.67
8	A'	1398	1349	7.00	21.64	0.44	0.61
9	A'	1295	1250	2.42	7.37	0.34	0.50
10	A'	1168	1127	35.65	11.43	0.64	0.78
11	A'	919	887	19.95	1.18	0.07	0.13
12	A'	571	551	5.05	5.28	0.29	0.45
13	A'	317	306	9.15	1.04	0.37	0.54
14	A"	1048	1012	5.66	1.65	0.75	0.86
15	A"	1033	997	7.50	3.15	0.75	0.86
16	A"	999	964	30.06	0.41	0.75	0.86
17	A"	616	595	6.18	2.88	0.75	0.86
18	A"	173	167	3.74	1.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13455.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12984.3 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 B3LYPultrafine/6-31G(2df,p)

A	B	C
1.60752	0.15518	0.14152

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

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.720
C3	1.207	1.288
O4	-1.211	-1.326
H5	0.815	-1.302
H6	-0.919	1.300
H7	1.346	2.363
H8	2.109	0.680

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4741	2.4457	1.2083	1.1146	2.1853	3.4507	2.6726
C2	1.4741		1.3339	2.3776	2.1802	1.0862	2.1237	2.1093
C3	2.4457	1.3339		3.5607	2.6192	2.1258	1.0842	1.0872
O4	1.2083	2.3776	3.5607		2.0264	2.6420	4.4884	3.8792
H5	1.1146	2.1802	2.6192	2.0264		3.1266	3.7032	2.3673
H6	2.1853	1.0862	2.1258	2.6420	3.1266		2.5015	3.0903
H7	3.4507	2.1237	1.0842	4.4884	3.7032	2.5015		1.8475
H8	2.6726	2.1093	1.0872	3.8792	2.3673	3.0903	1.8475

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.059	C1	C2	H6	116.378
C2	C1	O4	124.550	C2	C1	H5	114.033
C2	C3	H7	122.528	C2	C3	H8	120.866
C3	C2	H6	122.563	O4	C1	H5	121.417
H7	C3	H8	116.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	-0.058
3	C	-0.286
4	O	-0.261
5	H	0.070
6	H	0.117
7	H	0.139
8	H	0.130

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

	x	y	z	Total
	2.293	2.039	0.000	3.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.043	-2.415	0.000
y	-2.415	-23.640	0.000
z	0.000	0.000	-24.165

Traceless
	x	y	z
x	-0.141	-2.415	0.000
y	-2.415	0.464	0.000
z	0.000	0.000	-0.323

Polar
3z²-r²	-0.646
x²-y²	-0.403
xy	-2.415
xz	0.000
yz	0.000

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

	x	y	z
x	6.750	1.613	0.000
y	1.613	6.418	0.000
z	0.000	0.000	2.614

<r²> (average value of r²) Å²

<r²>	83.237
(<r²>)^1/2	9.123

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-191.924288
Energy at 298.15K
HF Energy	-191.924288
Nuclear repulsion energy	104.642997

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/6-31G(2df,p)

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'	3248	3134	2.14	50.99	0.65	0.78
2	A'	3171	3060	10.61	123.31	0.22	0.36
3	A'	3153	3042	5.19	44.17	0.18	0.30
4	A'	2892	2791	143.81	137.12	0.32	0.49
5	A'	1803	1740	98.85	12.52	0.46	0.63
6	A'	1671	1612	63.03	43.16	0.20	0.34
7	A'	1438	1388	24.21	9.53	0.72	0.84
8	A'	1428	1378	18.37	7.82	0.23	0.38
9	A'	1316	1270	2.48	16.67	0.43	0.60
10	A'	1069	1031	5.01	4.69	0.72	0.84
11	A'	934	901	58.14	4.87	0.16	0.28
12	A'	682	658	10.79	0.62	0.73	0.84
13	A'	284	274	6.62	2.97	0.43	0.60
14	A"	1049	1013	7.20	6.55	0.75	0.86
15	A"	1036	1000	18.19	0.97	0.75	0.86
16	A"	1011	976	12.25	0.11	0.75	0.86
17	A"	567	547	5.71	4.86	0.75	0.86
18	A"	179	173	5.60	0.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13465.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12994.0 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/6-31G(2df,p)

A	B	C
0.76747	0.20797	0.16363

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

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.294
C2	0.000	0.896
C3	1.329	0.778
O4	-0.496	-1.439
H5	-1.974	-0.066
H6	-0.486	1.869
H7	1.987	1.640
H8	1.784	-0.208

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4839	2.4606	1.2096	1.1121	2.1995	3.4630	2.6716
C2	1.4839		1.3340	2.3874	2.1965	1.0869	2.1212	2.0980
C3	2.4606	1.3340		2.8714	3.4093	2.1170	1.0842	1.0856
O4	1.2096	2.3874	2.8714		2.0177	3.3077	3.9551	2.5915
H5	1.1121	2.1965	3.4093	2.0177		2.4412	4.3128	3.7613
H6	2.1995	1.0869	2.1170	3.3077	2.4412		2.4829	3.0761
H7	3.4630	2.1212	1.0842	3.9551	4.3128	2.4829		1.8584
H8	2.6716	2.0980	1.0856	2.5915	3.7613	3.0761	1.8584

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.577	C1	C2	H6	116.797
C2	C1	O4	124.528	C2	C1	H5	114.830
C2	C3	H7	122.270	C2	C3	H8	119.887
C3	C2	H6	121.626	O4	C1	H5	120.643
H7	C3	H8	117.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.132
2	C	-0.074
3	C	-0.267
4	O	-0.252
5	H	0.076
6	H	0.103
7	H	0.134
8	H	0.149

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

	x	y	z	Total
	0.260	2.553	0.000	2.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.210	-0.599	0.000
y	-0.599	-25.637	0.000
z	0.000	0.000	-24.147

Traceless
	x	y	z
x	4.682	-0.599	0.000
y	-0.599	-3.458	0.000
z	0.000	0.000	-1.223

Polar
3z²-r²	-2.447
x²-y²	5.427
xy	-0.599
xz	0.000
yz	0.000

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

	x	y	z
x	7.061	0.594	0.000
y	0.594	5.700	0.000
z	0.000	0.000	2.608

<r²> (average value of r²) Å²

<r²>	74.874
(<r²>)^1/2	8.653

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)