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/cc-pVTZ

	hartrees
Energy at 0K	-191.989329
Energy at 298.15K
HF Energy	-191.989329
Nuclear repulsion energy	103.286680

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/cc-pVTZ

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	3116	5.21	67.82	0.52	0.68
2	A'	3171	3066	1.89	104.03	0.32	0.49
3	A'	3133	3029	5.52	82.87	0.11	0.20
4	A'	2872	2776	97.51	110.42	0.28	0.43
5	A'	1779	1720	236.96	64.05	0.42	0.60
6	A'	1680	1624	2.24	34.27	0.18	0.31
7	A'	1458	1410	11.04	6.57	0.58	0.73
8	A'	1393	1347	6.65	19.84	0.36	0.53
9	A'	1302	1259	2.79	9.25	0.22	0.36
10	A'	1172	1133	38.52	12.59	0.58	0.73
11	A'	924	893	22.43	0.98	0.05	0.09
12	A'	574	555	4.83	5.84	0.28	0.44
13	A'	323	312	9.96	1.13	0.38	0.55
14	A"	1040	1006	10.54	0.61	0.75	0.86
15	A"	1033	998	2.36	3.75	0.75	0.86
16	A"	1003	970	43.78	1.08	0.75	0.86
17	A"	615	594	9.50	1.52	0.75	0.86
18	A"	171	165	4.31	1.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13433.0 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 12985.7 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/cc-pVTZ

A	B	C
1.61379	0.15571	0.14201

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.147	-0.746
C2	0.000	0.718
C3	1.203	1.288
O4	-1.208	-1.325
H5	0.810	-1.307
H6	-0.916	1.296
H7	1.332	2.362
H8	2.104	0.686

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4710	2.4414	1.2081	1.1101	2.1819	3.4418	2.6681
C2	1.4710		1.3311	2.3730	2.1807	1.0832	2.1160	2.1041
C3	2.4414	1.3311		3.5551	2.6245	2.1184	1.0811	1.0840
O4	1.2081	2.3730	3.5551		2.0183	2.6374	4.4768	3.8743
H5	1.1101	2.1807	2.6245	2.0183		3.1234	3.7053	2.3757
H6	2.1819	1.0832	2.1184	2.6374	3.1234		2.4877	3.0807
H7	3.4418	2.1160	1.0811	4.4768	3.7053	2.4877		1.8448
H8	2.6681	2.1041	1.0840	3.8743	2.3757	3.0807	1.8448

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.137	C1	C2	H6	116.530
C2	C1	O4	124.397	C2	C1	H5	114.597
C2	C3	H7	122.268	C2	C3	H8	120.864
C3	C2	H6	122.334	O4	C1	H5	121.005
H7	C3	H8	116.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	-0.073
3	C	-0.241
4	O	-0.263
5	H	0.039
6	H	0.135
7	H	0.131
8	H	0.123

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

	x	y	z	Total
	2.453	2.115	0.000	3.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.643	-2.608	0.000
y	-2.608	-24.149	0.000
z	0.000	0.000	-24.903

Traceless
	x	y	z
x	-0.117	-2.608	0.000
y	-2.608	0.624	0.000
z	0.000	0.000	-0.507

Polar
3z²-r²	-1.014
x²-y²	-0.494
xy	-2.608
xz	0.000
yz	0.000

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

	x	y	z
x	7.274	1.710	0.000
y	1.710	6.824	0.000
z	0.000	0.000	3.208

<r²> (average value of r²) Å²

<r²>	83.382
(<r²>)^1/2	9.131

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-191.985972
Energy at 298.15K
HF Energy	-191.985972
Nuclear repulsion energy	104.749423

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/cc-pVTZ

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'	3234	3127	2.13	56.74	0.62	0.77
2	A'	3159	3054	11.05	138.07	0.23	0.37
3	A'	3142	3037	6.03	54.33	0.15	0.26
4	A'	2894	2798	145.28	177.02	0.30	0.46
5	A'	1785	1725	107.68	14.00	0.66	0.80
6	A'	1666	1611	73.15	52.46	0.19	0.32
7	A'	1440	1392	44.89	7.70	0.62	0.77
8	A'	1430	1382	0.74	9.41	0.22	0.37
9	A'	1320	1276	3.13	18.16	0.33	0.50
10	A'	1077	1041	4.51	4.22	0.69	0.82
11	A'	929	898	63.67	4.61	0.17	0.28
12	A'	686	664	11.11	0.79	0.73	0.85
13	A'	287	277	6.85	3.56	0.43	0.61
14	A"	1043	1008	2.94	6.84	0.75	0.86
15	A"	1030	996	35.20	0.38	0.75	0.86
16	A"	1018	984	10.27	0.23	0.75	0.86
17	A"	560	542	9.25	2.85	0.75	0.86
18	A"	161	155	6.38	0.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13431.2 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 12984.0 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/cc-pVTZ

A	B	C
0.77489	0.20728	0.16353

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.884	-0.298
C2	0.000	0.892
C3	1.326	0.786
O4	-0.495	-1.442
H5	-1.969	-0.076
H6	-0.488	1.860
H7	1.968	1.656
H8	1.794	-0.190

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4819	2.4617	1.2087	1.1077	2.1935	3.4571	2.6801
C2	1.4819		1.3307	2.3861	2.1938	1.0839	2.1115	2.0952
C3	2.4617	1.3307		2.8785	3.4062	2.1082	1.0811	1.0825
O4	1.2087	2.3861	2.8785		2.0097	3.3021	3.9586	2.6098
H5	1.1077	2.1938	3.4062	2.0097		2.4370	4.3013	3.7649
H6	2.1935	1.0839	2.1082	3.3021	2.4370		2.4647	3.0675
H7	3.4571	2.1115	1.0811	3.9586	4.3013	2.4647		1.8544
H8	2.6801	2.0952	1.0825	2.6098	3.7649	3.0675	1.8544

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.055	C1	C2	H6	116.638
C2	C1	O4	124.653	C2	C1	H5	115.044
C2	C3	H7	121.865	C2	C3	H8	120.156
C3	C2	H6	121.306	O4	C1	H5	120.303
H7	C3	H8	117.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.142
2	C	-0.113
3	C	-0.215
4	O	-0.262
5	H	0.055
6	H	0.124
7	H	0.129
8	H	0.140

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

	x	y	z	Total
	0.246	2.697	0.000	2.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.441	-0.618	0.000
y	-0.618	-26.382	0.000
z	0.000	0.000	-24.881

Traceless
	x	y	z
x	5.191	-0.618	0.000
y	-0.618	-3.721	0.000
z	0.000	0.000	-1.470

Polar
3z²-r²	-2.939
x²-y²	5.942
xy	-0.618
xz	0.000
yz	0.000

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

	x	y	z
x	7.531	0.568	0.000
y	0.568	6.121	0.000
z	0.000	0.000	3.203

<r²> (average value of r²) Å²

<r²>	75.241
(<r²>)^1/2	8.674

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYPultrafine/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)