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 PBEPBEultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-191.689079
Energy at 298.15K
HF Energy	-191.689079
Nuclear repulsion energy	102.486852

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 PBEPBEultrafine/6-31G(2df,p)

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'	3173	3141	4.55	63.45	0.53	0.69
2	A'	3117	3085	2.34	100.69	0.31	0.47
3	A'	3076	3045	4.95	69.43	0.10	0.19
4	A'	2773	2745	108.32	88.04	0.29	0.45
5	A'	1741	1723	181.54	48.44	0.38	0.55
6	A'	1631	1614	4.03	25.87	0.19	0.33
7	A'	1405	1390	10.57	4.95	0.56	0.71
8	A'	1347	1334	6.37	21.11	0.44	0.61
9	A'	1251	1238	3.65	5.95	0.34	0.51
10	A'	1134	1122	30.97	9.87	0.65	0.79
11	A'	892	883	17.37	1.99	0.13	0.23
12	A'	555	549	4.75	5.87	0.31	0.47
13	A'	303	300	7.76	1.07	0.37	0.54
14	A"	1014	1003	8.01	1.25	0.75	0.86
15	A"	990	980	6.98	3.45	0.75	0.86
16	A"	952	942	27.38	0.19	0.75	0.86
17	A"	596	589	6.00	2.49	0.75	0.86
18	A"	169	167	2.66	1.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13058.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12924.2 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 PBEPBEultrafine/6-31G(2df,p)

A	B	C
1.58466	0.15370	0.14011

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

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.154	-0.744
C2	0.000	0.724
C3	1.221	1.286
O4	-1.224	-1.329
H5	0.824	-1.302
H6	-0.922	1.314
H7	1.371	2.368
H8	2.121	0.662

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4760	2.4521	1.2193	1.1258	2.1968	3.4659	2.6743
C2	1.4760		1.3439	2.3903	2.1864	1.0946	2.1407	2.1217
C3	2.4521	1.3439		3.5801	2.6179	2.1425	1.0924	1.0957
O4	1.2193	2.3903	3.5801		2.0481	2.6607	4.5171	3.8925
H5	1.1258	2.1864	2.6179	2.0481		3.1447	3.7102	2.3527
H6	2.1968	1.0946	2.1425	2.6607	3.1447		2.5231	3.1117
H7	3.4659	2.1407	1.0924	4.5171	3.7102	2.5231		1.8643
H8	2.6743	2.1217	1.0957	3.8925	2.3527	3.1117	1.8643

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.741	C1	C2	H6	116.640
C2	C1	O4	124.679	C2	C1	H5	113.671
C2	C3	H7	122.636	C2	C3	H8	120.502
C3	C2	H6	122.619	O4	C1	H5	121.649
H7	C3	H8	116.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.119
2	C	-0.060
3	C	-0.302
4	O	-0.237
5	H	0.071
6	H	0.123
7	H	0.147
8	H	0.139

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

	x	y	z	Total
	2.166	2.018	0.000	2.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.893	-2.218	0.000
y	-2.218	-23.478	0.000
z	0.000	0.000	-24.229

Traceless
	x	y	z
x	-0.039	-2.218	0.000
y	-2.218	0.583	0.000
z	0.000	0.000	-0.543

Polar
3z²-r²	-1.087
x²-y²	-0.415
xy	-2.218
xz	0.000
yz	0.000

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

	x	y	z
x	6.905	1.628	0.000
y	1.628	6.688	0.000
z	0.000	0.000	2.663

<r²> (average value of r²) Å²

<r²>	83.875
(<r²>)^1/2	9.158

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-191.686276
Energy at 298.15K
HF Energy	-191.686276
Nuclear repulsion energy	104.055942

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 PBEPBEultrafine/6-31G(2df,p)

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'	3185	3152	1.74	52.77	0.63	0.77
2	A'	3105	3073	10.64	127.71	0.22	0.37
3	A'	3085	3054	5.19	48.14	0.15	0.27
4	A'	2808	2779	153.33	146.75	0.32	0.49
5	A'	1742	1724	81.87	11.29	0.46	0.63
6	A'	1616	1600	60.83	41.40	0.21	0.35
7	A'	1389	1375	19.55	9.68	0.70	0.82
8	A'	1373	1359	19.86	6.74	0.25	0.39
9	A'	1271	1258	2.33	15.36	0.44	0.62
10	A'	1030	1019	4.79	5.01	0.72	0.84
11	A'	916	907	52.37	5.76	0.17	0.29
12	A'	658	651	8.08	0.59	0.73	0.84
13	A'	274	271	6.46	2.98	0.42	0.59
14	A"	1008	998	12.09	4.46	0.75	0.86
15	A"	1001	991	10.00	2.61	0.75	0.86
16	A"	963	953	14.25	0.12	0.75	0.86
17	A"	543	538	5.79	5.08	0.75	0.86
18	A"	180	178	4.72	0.97	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13073.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12938.9 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 PBEPBEultrafine/6-31G(2df,p)

A	B	C
0.75253	0.20710	0.16240

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

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.892	-0.288
C2	0.000	0.902
C3	1.337	0.771
O4	-0.499	-1.444
H5	-1.989	-0.053
H6	-0.481	1.886
H7	2.009	1.632
H8	1.780	-0.230

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4866	2.4676	1.2207	1.1223	2.2120	3.4785	2.6724
C2	1.4866		1.3437	2.3980	2.2065	1.0954	2.1377	2.1093
C3	2.4676	1.3437		2.8771	3.4270	2.1331	1.0922	1.0943
O4	1.2207	2.3980	2.8771		2.0379	3.3295	3.9689	2.5825
H5	1.1223	2.2065	3.4270	2.0379		2.4563	4.3389	3.7734
H6	2.2120	1.0954	2.1331	3.3295	2.4563		2.5032	3.0967
H7	3.4785	2.1377	1.0922	3.9689	4.3389	2.5032		1.8759
H8	2.6724	2.1093	1.0943	2.5825	3.7734	3.0967	1.8759

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.266	C1	C2	H6	117.083
C2	C1	O4	124.397	C2	C1	H5	114.788
C2	C3	H7	122.369	C2	C3	H8	119.457
C3	C2	H6	121.650	O4	C1	H5	120.815
H7	C3	H8	118.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.101
2	C	-0.076
3	C	-0.283
4	O	-0.227
5	H	0.078
6	H	0.111
7	H	0.142
8	H	0.155

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

	x	y	z	Total
	0.319	2.447	0.000	2.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.350	-0.558	0.000
y	-0.558	-25.307	0.000
z	0.000	0.000	-24.212

Traceless
	x	y	z
x	4.409	-0.558	0.000
y	-0.558	-3.026	0.000
z	0.000	0.000	-1.383

Polar
3z²-r²	-2.766
x²-y²	4.957
xy	-0.558
xz	0.000
yz	0.000

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

	x	y	z
x	7.277	0.650	0.000
y	0.650	5.917	0.000
z	0.000	0.000	2.658

<r²> (average value of r²) Å²

<r²>	75.325
(<r²>)^1/2	8.679

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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: PBEPBEultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)