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/6-31+G**

	hartrees
Energy at 0K	-191.929921
Energy at 298.15K
HF Energy	-191.929921
Nuclear repulsion energy	102.737817

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/6-31+G**

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'	3245	3124	5.60	73.01	0.55	0.71
2	A'	3192	3073	1.83	101.31	0.32	0.48
3	A'	3151	3034	5.27	80.65	0.13	0.23
4	A'	2911	2802	91.39	107.48	0.33	0.50
5	A'	1776	1710	273.62	96.03	0.37	0.54
6	A'	1683	1620	2.09	45.98	0.10	0.19
7	A'	1460	1406	11.06	7.96	0.48	0.65
8	A'	1391	1340	5.45	23.65	0.35	0.51
9	A'	1299	1251	2.32	11.47	0.19	0.31
10	A'	1177	1133	39.22	13.41	0.64	0.78
11	A'	925	891	22.76	1.29	0.01	0.01
12	A'	572	550	5.38	6.20	0.23	0.38
13	A'	322	310	10.44	1.14	0.35	0.52
14	A"	1031	993	13.00	1.28	0.75	0.86
15	A"	1021	983	5.58	3.66	0.75	0.86
16	A"	996	958	47.79	2.85	0.75	0.86
17	A"	608	586	11.26	1.19	0.75	0.86
18	A"	171	165	4.74	0.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13466.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12963.7 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/6-31+G**

A	B	C
1.59714	0.15418	0.14061

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.146	-0.748
C2	0.000	0.719
C3	1.211	1.293
O4	-1.217	-1.329
H5	0.809	-1.318
H6	-0.919	1.300
H7	1.339	2.371
H8	2.118	0.692

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4745	2.4516	1.2183	1.1120	2.1890	3.4550	2.6833
C2	1.4745		1.3405	2.3826	2.1918	1.0874	2.1268	2.1182
C3	2.4516	1.3405		3.5742	2.6424	2.1305	1.0854	1.0882
O4	1.2183	2.3826	3.5742		2.0257	2.6459	4.4976	3.8996
H5	1.1120	2.1918	2.6424	2.0257		3.1368	3.7274	2.3988
H6	2.1890	1.0874	2.1305	2.6459	3.1368		2.4998	3.0975
H7	3.4550	2.1268	1.0854	4.4976	3.7274	2.4998		1.8512
H8	2.6833	2.1182	1.0882	3.8996	2.3988	3.0975	1.8512

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.060	C1	C2	H6	116.593
C2	C1	O4	124.178	C2	C1	H5	115.145
C2	C3	H7	122.144	C2	C3	H8	121.066
C3	C2	H6	122.347	O4	C1	H5	120.677
H7	C3	H8	116.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	0.160
3	C	-0.355
4	O	-0.395
5	H	0.109
6	H	0.155
7	H	0.156
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
	2.702	2.249	0.000	3.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.115	-2.938	0.000
y	-2.938	-24.446	0.000
z	0.000	0.000	-25.321

Traceless
	x	y	z
x	-0.231	-2.938	0.000
y	-2.938	0.772	0.000
z	0.000	0.000	-0.540

Polar
3z²-r²	-1.081
x²-y²	-0.669
xy	-2.938
xz	0.000
yz	0.000

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

	x	y	z
x	7.660	1.978	0.000
y	1.978	6.982	0.000
z	0.000	0.000	3.587

<r²> (average value of r²) Å²

<r²>	84.310
(<r²>)^1/2	9.182

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-191.926500
Energy at 298.15K
HF Energy	-191.926500
Nuclear repulsion energy	104.196712

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/6-31+G**

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'	3256	3135	2.15	58.56	0.65	0.79
2	A'	3177	3058	11.92	143.57	0.23	0.37
3	A'	3159	3042	5.46	50.28	0.20	0.34
4	A'	2932	2823	135.80	175.85	0.33	0.50
5	A'	1781	1715	129.34	21.23	0.66	0.80
6	A'	1670	1608	81.99	71.09	0.14	0.25
7	A'	1440	1386	43.96	8.89	0.61	0.75
8	A'	1429	1375	0.86	9.96	0.17	0.30
9	A'	1315	1266	2.68	21.01	0.28	0.44
10	A'	1073	1033	5.05	4.23	0.72	0.83
11	A'	935	900	64.28	6.94	0.13	0.23
12	A'	684	658	11.47	1.08	0.74	0.85
13	A'	284	273	7.03	4.02	0.41	0.58
14	A"	1035	996	6.23	6.39	0.75	0.86
15	A"	1021	983	43.76	1.23	0.75	0.86
16	A"	1009	971	7.56	1.21	0.75	0.86
17	A"	557	536	11.18	1.77	0.75	0.86
18	A"	163	157	7.44	0.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13459.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12957.7 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/6-31+G**

A	B	C
0.76428	0.20557	0.16200

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.293
C2	0.000	0.896
C3	1.336	0.786
O4	-0.500	-1.449
H5	-1.977	-0.073
H6	-0.488	1.869
H7	1.980	1.659
H8	1.804	-0.195

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4848	2.4727	1.2190	1.1098	2.1990	3.4706	2.6951
C2	1.4848		1.3404	2.3972	2.2017	1.0882	2.1223	2.1083
C3	2.4727	1.3404		2.8917	3.4223	2.1209	1.0855	1.0867
O4	1.2190	2.3972	2.8917		2.0179	3.3173	3.9761	2.6232
H5	1.1098	2.2017	3.4223	2.0179		2.4474	4.3199	3.7831
H6	2.1990	1.0882	2.1209	3.3173	2.4474		2.4770	3.0840
H7	3.4706	2.1223	1.0855	3.9761	4.3199	2.4770		1.8622
H8	2.6951	2.1083	1.0867	2.6232	3.7831	3.0840	1.8622

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.062	C1	C2	H6	116.595
C2	C1	O4	124.605	C2	C1	H5	115.352
C2	C3	H7	121.709	C2	C3	H8	120.254
C3	C2	H6	121.343	O4	C1	H5	120.043
H7	C3	H8	118.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.056
2	C	0.110
3	C	-0.334
4	O	-0.402
5	H	0.111
6	H	0.134
7	H	0.150
8	H	0.176

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

	x	y	z	Total
	0.291	2.913	0.000	2.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.385	-0.695	0.000
y	-0.695	-26.989	0.000
z	0.000	0.000	-25.286

Traceless
	x	y	z
x	5.753	-0.695	0.000
y	-0.695	-4.153	0.000
z	0.000	0.000	-1.599

Polar
3z²-r²	-3.198
x²-y²	6.604
xy	-0.695
xz	0.000
yz	0.000

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

	x	y	z
x	7.642	0.562	0.000
y	0.562	6.369	0.000
z	0.000	0.000	3.573

<r²> (average value of r²) Å²

<r²>	76.009
(<r²>)^1/2	8.718

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYPultrafine/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)