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/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.909798
Energy at 298.15K
HF Energy	-191.909798
Nuclear repulsion energy	103.378692

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/aug-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	3118	3.62	65.89	0.51	0.67
2	A'	3180	3069	1.16	101.86	0.28	0.44
3	A'	3137	3027	4.76	85.69	0.08	0.15
4	A'	2884	2783	87.45	112.26	0.27	0.42
5	A'	1786	1724	268.26	83.67	0.38	0.55
6	A'	1682	1624	2.45	48.68	0.12	0.22
7	A'	1450	1399	13.04	6.26	0.47	0.64
8	A'	1384	1335	6.48	20.47	0.29	0.44
9	A'	1295	1250	3.08	10.01	0.15	0.26
10	A'	1173	1132	39.05	12.32	0.61	0.76
11	A'	922	890	20.00	1.54	0.00	0.00
12	A'	573	553	4.63	6.17	0.17	0.28
13	A'	317	306	10.03	1.27	0.32	0.48
14	A"	1036	1000	9.19	0.45	0.75	0.86
15	A"	1028	992	5.15	1.93	0.75	0.86
16	A"	1000	965	42.74	2.25	0.75	0.86
17	A"	612	590	10.30	0.62	0.75	0.86
18	A"	167	161	4.30	0.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13427.0 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 12958.4 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/aug-cc-pVTZ

A	B	C
1.60833	0.15632	0.14248

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

Geometric Data calculated at B3PW91/aug-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	1.278
O4	-1.211	-1.319
H5	0.806	-1.306
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		1.4680	2.4334	1.2074	1.1109	2.1837	3.4364	2.6550
C2	1.4680		1.3308	2.3706	2.1793	1.0843	2.1169	2.1033
C3	2.4334	1.3308		3.5486	2.6143	2.1201	1.0825	1.0854
O4	1.2074	2.3706	3.5486		2.0171	2.6414	4.4742	3.8610
H5	1.1109	2.1793	2.6143	2.0171		3.1257	3.6966	2.3572
H6	2.1837	1.0843	2.1201	2.6414	3.1257		2.4906	3.0823
H7	3.4364	2.1169	1.0825	4.4742	3.6966	2.4906		1.8487
H8	2.6550	2.1033	1.0854	3.8610	2.3572	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	120.708	C1	C2	H6	116.847
C2	C1	O4	124.477	C2	C1	H5	114.643
C2	C3	H7	122.278	C2	C3	H8	120.697
C3	C2	H6	122.445	O4	C1	H5	120.880
H7	C3	H8	117.025

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.110
2	C	-0.102
3	C	-0.782
4	O	-0.601
5	H	0.383
6	H	0.362
7	H	0.382
8	H	0.248

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

	x	y	z	Total
	2.561	2.197	0.000	3.374
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.618	-2.705	0.000
y	-2.705	-23.972	0.000
z	0.000	0.000	-24.909

Traceless
	x	y	z
x	-0.178	-2.705	0.000
y	-2.705	0.792	0.000
z	0.000	0.000	-0.614

Polar
3z²-r²	-1.227
x²-y²	-0.646
xy	-2.705
xz	0.000
yz	0.000

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

	x	y	z
x	7.707	1.734	0.000
y	1.734	7.303	0.000
z	0.000	0.000	4.171

<r²> (average value of r²) Å²

<r²>	83.129
(<r²>)^1/2	9.117

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.906060
Energy at 298.15K
HF Energy	-191.906060
Nuclear repulsion energy	104.842559

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/aug-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	3129	1.19	54.63	0.61	0.76
2	A'	3168	3057	9.45	134.20	0.21	0.34
3	A'	3146	3036	5.08	61.75	0.11	0.20
4	A'	2906	2805	132.57	179.41	0.29	0.45
5	A'	1791	1728	123.94	20.19	0.62	0.76
6	A'	1672	1613	72.15	70.37	0.14	0.24
7	A'	1432	1382	44.15	6.14	0.70	0.82
8	A'	1422	1372	2.65	9.80	0.10	0.18
9	A'	1311	1266	2.56	21.17	0.26	0.41
10	A'	1068	1031	4.34	3.37	0.67	0.81
11	A'	934	902	62.32	6.45	0.07	0.13
12	A'	682	658	11.92	0.61	0.75	0.86
13	A'	282	272	6.85	3.51	0.31	0.47
14	A"	1040	1004	1.42	4.11	0.75	0.86
15	A"	1025	989	37.96	0.28	0.75	0.86
16	A"	1015	980	9.78	0.93	0.75	0.86
17	A"	555	536	10.07	0.83	0.75	0.86
18	A"	143	138	6.39	0.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13416.5 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 12948.3 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 B3PW91/aug-cc-pVTZ

A	B	C
0.77422	0.20816	0.16405

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

Geometric Data calculated at B3PW91/aug-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		1.4792	2.4570	1.2078	1.1086	2.1937	3.4536	2.6748
C2	1.4792		1.3303	2.3826	2.1942	1.0850	2.1113	2.0956
C3	2.4570	1.3303		2.8715	3.4048	2.1088	1.0825	1.0839
O4	1.2078	2.3826	2.8715		2.0082	3.3011	3.9530	2.6004
H5	1.1086	2.1942	3.4048	2.0082		2.4410	4.3013	3.7616
H6	2.1937	1.0850	2.1088	3.3011	2.4410		2.4641	3.0693
H7	3.4536	2.1113	1.0825	3.9530	4.3013	2.4641		1.8580
H8	2.6748	2.0956	1.0839	2.6004	3.7616	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	124.622	C2	C1	H5	115.225
C2	C3	H7	121.772	C2	C3	H8	120.120
C3	C2	H6	121.309	O4	C1	H5	120.153
H7	C3	H8	118.108

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.053
2	C	-0.092
3	C	-0.687
4	O	-0.637
5	H	0.392
6	H	0.325
7	H	0.346
8	H	0.299

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

	x	y	z	Total
	0.261	2.763	0.000	2.775
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.221	-0.645	0.000
y	-0.645	-26.385	0.000
z	0.000	0.000	-24.880

Traceless
	x	y	z
x	5.412	-0.645	0.000
y	-0.645	-3.835	0.000
z	0.000	0.000	-1.577

Polar
3z²-r²	-3.154
x²-y²	6.165
xy	-0.645
xz	0.000
yz	0.000

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

	x	y	z
x	7.841	0.644	0.000
y	0.644	6.657	0.000
z	0.000	0.000	4.155

<r²> (average value of r²) Å²

<r²>	75.027
(<r²>)^1/2	8.662

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)