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 B3PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.910084
Energy at 298.15K
HF Energy	-191.910084
Nuclear repulsion energy	103.378450

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 B3PW91/daug-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'	3231	3231	3.59	65.55	0.51	0.68
2	A'	3179	3179	1.19	101.63	0.28	0.44
3	A'	3137	3137	4.76	85.83	0.08	0.14
4	A'	2883	2883	87.68	112.28	0.27	0.42
5	A'	1786	1786	267.59	83.92	0.37	0.55
6	A'	1683	1683	2.44	48.76	0.12	0.22
7	A'	1449	1449	13.10	6.33	0.46	0.63
8	A'	1383	1383	6.41	20.44	0.29	0.45
9	A'	1295	1295	3.06	10.04	0.15	0.26
10	A'	1172	1172	38.96	12.26	0.61	0.76
11	A'	922	922	19.99	1.54	0.00	0.00
12	A'	573	573	4.61	6.19	0.16	0.28
13	A'	317	317	10.02	1.26	0.32	0.48
14	A"	1037	1037	11.65	0.31	0.75	0.86
15	A"	1029	1029	2.59	2.06	0.75	0.86
16	A"	1000	1000	42.50	2.24	0.75	0.86
17	A"	613	613	10.33	0.62	0.75	0.86
18	A"	168	168	4.28	0.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13428.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13428.0 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 B3PW91/daug-cc-pVTZ

A	B	C
1.60811	0.15633	0.14248

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

Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.741
C2	0.000	0.719
C3	1.208	1.277
O4	-1.211	-1.319
H5	0.806	-1.305
H6	-0.912	1.306
H7	1.349	2.351
H8	2.103	0.663

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4681	2.4333	1.2074	1.1110	2.1840	3.4363	2.6548
C2	1.4681		1.3308	2.3707	2.1794	1.0843	2.1169	2.1033
C3	2.4333	1.3308		3.5486	2.6140	2.1201	1.0825	1.0854
O4	1.2074	2.3707	3.5486		2.0171	2.6418	4.4742	3.8608
H5	1.1110	2.1794	2.6140	2.0171		3.1260	3.6964	2.3568
H6	2.1840	1.0843	2.1201	2.6418	3.1260		2.4905	3.0823
H7	3.4363	2.1169	1.0825	4.4742	3.6964	2.4905		1.8487
H8	2.6548	2.1033	1.0854	3.8608	2.3568	3.0823	1.8487

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.694	C1	C2	H6	116.863
C2	C1	O4	124.484	C2	C1	H5	114.640
C2	C3	H7	122.273	C2	C3	H8	120.701
C3	C2	H6	122.442	O4	C1	H5	120.876
H7	C3	H8	117.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.356
2	C	-0.169
3	C	-1.253
4	O	-1.011
5	H	0.643
6	H	0.453
7	H	0.448
8	H	0.534

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

	x	y	z	Total
	2.558	2.195	0.000	3.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.613	-2.696	0.000
y	-2.696	-23.972	0.000
z	0.000	0.000	-24.898

Traceless
	x	y	z
x	-0.178	-2.696	0.000
y	-2.696	0.784	0.000
z	0.000	0.000	-0.606

Polar
3z²-r²	-1.212
x²-y²	-0.641
xy	-2.696
xz	0.000
yz	0.000

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

	x	y	z
x	7.714	1.724	0.000
y	1.724	7.317	0.000
z	0.000	0.000	4.187

<r²> (average value of r²) Å²

<r²>	83.124
(<r²>)^1/2	9.117

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.906332
Energy at 298.15K
HF Energy	-191.906332
Nuclear repulsion energy	104.839907

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 B3PW91/daug-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'	3242	3242	1.18	54.50	0.61	0.76
2	A'	3167	3167	9.48	133.92	0.20	0.34
3	A'	3146	3146	5.08	61.78	0.11	0.19
4	A'	2905	2905	133.09	181.19	0.29	0.45
5	A'	1791	1791	123.66	20.24	0.61	0.76
6	A'	1672	1672	71.82	70.69	0.14	0.24
7	A'	1432	1432	44.60	6.30	0.68	0.81
8	A'	1421	1421	2.19	9.77	0.10	0.19
9	A'	1311	1311	2.55	21.31	0.26	0.41
10	A'	1068	1068	4.32	3.29	0.68	0.81
11	A'	934	934	62.28	6.42	0.07	0.13
12	A'	681	681	11.89	0.57	0.75	0.86
13	A'	281	281	6.85	3.50	0.30	0.47
14	A"	1039	1039	2.13	4.15	0.75	0.86
15	A"	1026	1026	34.39	0.33	0.75	0.86
16	A"	1016	1016	12.47	0.94	0.75	0.86
17	A"	556	556	10.13	0.84	0.75	0.86
18	A"	145	145	6.36	0.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13415.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13415.6 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 B3PW91/daug-cc-pVTZ

A	B	C
0.77424	0.20813	0.16404

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

Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.883	-0.295
C2	0.000	0.892
C3	1.326	0.782
O4	-0.495	-1.439
H5	-1.970	-0.075
H6	-0.485	1.862
H7	1.970	1.651
H8	1.790	-0.198

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4793	2.4571	1.2078	1.1087	2.1938	3.4537	2.6748
C2	1.4793		1.3303	2.3827	2.1943	1.0850	2.1114	2.0956
C3	2.4571	1.3303		2.8717	3.4050	2.1088	1.0824	1.0839
O4	1.2078	2.3827	2.8717		2.0082	3.3013	3.9532	2.6005
H5	1.1087	2.1943	3.4050	2.0082		2.4410	4.3015	3.7617
H6	2.1938	1.0850	2.1088	3.3013	2.4410		2.4642	3.0693
H7	3.4537	2.1114	1.0824	3.9532	4.3015	2.4642		1.8580
H8	2.6748	2.0956	1.0839	2.6005	3.7617	3.0693	1.8580

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.897	C1	C2	H6	116.794
C2	C1	O4	124.628	C2	C1	H5	115.220
C2	C3	H7	121.777	C2	C3	H8	120.116
C3	C2	H6	121.310	O4	C1	H5	120.153
H7	C3	H8	118.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.438
2	C	-0.259
3	C	-1.097
4	O	-1.185
5	H	0.871
6	H	0.425
7	H	0.476
8	H	0.331

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

	x	y	z	Total
	0.262	2.760	0.000	2.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.225	-0.646	0.000
y	-0.646	-26.380	0.000
z	0.000	0.000	-24.870

Traceless
	x	y	z
x	5.400	-0.646	0.000
y	-0.646	-3.833	0.000
z	0.000	0.000	-1.567

Polar
3z²-r²	-3.135
x²-y²	6.155
xy	-0.646
xz	0.000
yz	0.000

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

	x	y	z
x	7.851	0.646	0.000
y	0.646	6.669	0.000
z	0.000	0.000	4.167

<r²> (average value of r²) Å²

<r²>	75.029
(<r²>)^1/2	8.662

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3PW91/daug-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: B3PW91/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)