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/6-311G*

	hartrees
Energy at 0K	-191.961656
Energy at 298.15K
HF Energy	-191.961656
Nuclear repulsion energy	103.071758

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/6-311G*

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'	3223	3114	10.62	68.51	0.55	0.71
2	A'	3171	3064	3.75	106.90	0.35	0.51
3	A'	3133	3027	9.33	73.71	0.14	0.24
4	A'	2873	2776	117.60	109.93	0.30	0.46
5	A'	1789	1728	235.19	60.10	0.44	0.61
6	A'	1686	1629	2.33	28.25	0.19	0.32
7	A'	1465	1416	11.30	6.96	0.56	0.72
8	A'	1399	1352	7.48	19.94	0.44	0.61
9	A'	1304	1260	2.99	8.67	0.25	0.40
10	A'	1173	1133	36.20	12.07	0.53	0.69
11	A'	925	894	24.64	0.98	0.05	0.10
12	A'	573	554	5.77	5.79	0.33	0.50
13	A'	322	312	9.77	1.06	0.36	0.53
14	A"	1038	1003	11.83	1.22	0.75	0.86
15	A"	1022	988	7.49	4.27	0.75	0.86
16	A"	989	955	46.82	0.94	0.75	0.86
17	A"	609	589	10.88	2.43	0.75	0.86
18	A"	172	166	3.87	1.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13432.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12979.6 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 B3LYPultrafine/6-311G*

A	B	C
1.60953	0.15494	0.14133

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.148	-0.749
C2	0.000	0.718
C3	1.203	1.295
O4	-1.208	-1.329
H5	0.812	-1.314
H6	-0.920	1.295
H7	1.329	2.372
H8	2.113	0.699

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4746	2.4500	1.2084	1.1134	2.1857	3.4528	2.6846
C2	1.4746		1.3341	2.3765	2.1879	1.0865	2.1217	2.1126
C3	2.4500	1.3341		3.5631	2.6377	2.1234	1.0843	1.0871
O4	1.2084	2.3765	3.5631		2.0201	2.6396	4.4867	3.8909
H5	1.1134	2.1879	2.6377	2.0201		3.1318	3.7216	2.3967
H6	2.1857	1.0865	2.1234	2.6396	3.1318		2.4939	3.0909
H7	3.4528	2.1217	1.0843	4.4867	3.7216	2.4939		1.8466
H8	2.6846	2.1126	1.0871	3.8909	2.3967	3.0909	1.8466

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.366	C1	C2	H6	116.353
C2	C1	O4	124.396	C2	C1	H5	114.719
C2	C3	H7	122.307	C2	C3	H8	121.174
C3	C2	H6	122.281	O4	C1	H5	120.885
H7	C3	H8	116.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.098
2	C	-0.222
3	C	-0.399
4	O	-0.290
5	H	0.150
6	H	0.214
7	H	0.228
8	H	0.221

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

	x	y	z	Total
	2.400	2.065	0.000	3.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.401	-2.584	0.000
y	-2.584	-23.996	0.000
z	0.000	0.000	-24.976

Traceless
	x	y	z
x	0.085	-2.584	0.000
y	-2.584	0.692	0.000
z	0.000	0.000	-0.778

Polar
3z²-r²	-1.555
x²-y²	-0.405
xy	-2.584
xz	0.000
yz	0.000

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

	x	y	z
x	6.961	1.698	0.000
y	1.698	6.399	0.000
z	0.000	0.000	2.544

<r²> (average value of r²) Å²

<r²>	83.661
(<r²>)^1/2	9.147

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-191.959073
Energy at 298.15K
HF Energy	-191.959073
Nuclear repulsion energy	104.599969

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/6-311G*

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'	3236	3127	5.40	56.93	0.66	0.80
2	A'	3159	3052	14.27	141.26	0.24	0.38
3	A'	3142	3036	10.20	43.81	0.23	0.38
4	A'	2898	2800	169.39	177.71	0.32	0.49
5	A'	1793	1732	110.56	12.92	0.66	0.79
6	A'	1672	1615	74.63	46.62	0.21	0.35
7	A'	1443	1394	46.46	8.70	0.65	0.79
8	A'	1435	1387	0.93	8.78	0.29	0.46
9	A'	1322	1278	3.14	17.01	0.37	0.54
10	A'	1079	1043	5.59	4.60	0.66	0.80
11	A'	930	898	63.07	4.15	0.19	0.32
12	A'	689	666	10.54	0.81	0.73	0.84
13	A'	289	279	6.96	3.59	0.46	0.63
14	A"	1036	1001	8.60	8.13	0.75	0.86
15	A"	1027	992	27.94	0.61	0.75	0.86
16	A"	1002	968	20.16	0.66	0.75	0.86
17	A"	561	542	10.82	4.40	0.75	0.86
18	A"	186	180	7.33	0.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13448.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12995.2 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/6-311G*

A	B	C
0.76955	0.20729	0.16330

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.296
C2	0.000	0.896
C3	1.329	0.781
O4	-0.497	-1.441
H5	-1.974	-0.076
H6	-0.485	1.869
H7	1.982	1.647
H8	1.791	-0.200

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4849	2.4627	1.2094	1.1109	2.2021	3.4640	2.6787
C2	1.4849		1.3338	2.3893	2.2005	1.0874	2.1196	2.1002
C3	2.4627	1.3338		2.8763	3.4127	2.1149	1.0844	1.0853
O4	1.2094	2.3893	2.8763		2.0120	3.3105	3.9600	2.6029
H5	1.1109	2.2005	3.4127	2.0120		2.4498	4.3152	3.7678
H6	2.2021	1.0874	2.1149	3.3105	2.4498		2.4768	3.0764
H7	3.4640	2.1196	1.0844	3.9600	4.3152	2.4768		1.8573
H8	2.6787	2.1002	1.0853	2.6029	3.7678	3.0764	1.8573

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.689	C1	C2	H6	116.914
C2	C1	O4	124.634	C2	C1	H5	115.170
C2	C3	H7	122.115	C2	C3	H8	120.144
C3	C2	H6	121.397	O4	C1	H5	120.196
H7	C3	H8	117.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.092
2	C	-0.265
3	C	-0.353
4	O	-0.286
5	H	0.157
6	H	0.201
7	H	0.221
8	H	0.233

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

	x	y	z	Total
	0.255	2.661	0.000	2.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.293	-0.604	0.000
y	-0.604	-26.126	0.000
z	0.000	0.000	-24.950

Traceless
	x	y	z
x	5.245	-0.604	0.000
y	-0.604	-3.504	0.000
z	0.000	0.000	-1.741

Polar
3z²-r²	-3.481
x²-y²	5.833
xy	-0.604
xz	0.000
yz	0.000

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

	x	y	z
x	7.199	0.488	0.000
y	0.488	5.722	0.000
z	0.000	0.000	2.531

<r²> (average value of r²) Å²

<r²>	75.280
(<r²>)^1/2	8.676

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYPultrafine/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)