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*

	hartrees
Energy at 0K	-191.674937
Energy at 298.15K
HF Energy	-191.674937
Nuclear repulsion energy	102.239488

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*

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'	3183	3130	6.80	68.78	0.53	0.69
2	A'	3127	3076	3.04	100.80	0.31	0.48
3	A'	3089	3038	6.38	70.16	0.11	0.19
4	A'	2795	2749	118.43	91.07	0.29	0.45
5	A'	1745	1716	184.43	50.80	0.40	0.57
6	A'	1647	1620	2.90	21.43	0.20	0.33
7	A'	1425	1401	10.66	6.50	0.53	0.70
8	A'	1362	1340	5.29	21.26	0.45	0.62
9	A'	1266	1246	3.37	6.56	0.35	0.52
10	A'	1147	1128	31.66	10.68	0.64	0.78
11	A'	903	888	19.58	1.82	0.16	0.27
12	A'	558	548	5.37	6.14	0.36	0.53
13	A'	308	303	7.85	1.00	0.34	0.50
14	A"	1010	994	10.52	1.81	0.75	0.86
15	A"	983	966	8.64	4.47	0.75	0.86
16	A"	947	931	33.92	0.20	0.75	0.86
17	A"	592	582	7.37	3.95	0.75	0.86
18	A"	169	167	2.71	1.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13127.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12911.3 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 PBEPBEultrafine/6-31G*

A	B	C
1.57806	0.15302	0.13949

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.723
C3	1.222	1.290
O4	-1.228	-1.332
H5	0.823	-1.309
H6	-0.923	1.315
H7	1.367	2.375
H8	2.128	0.670

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4769	2.4564	1.2254	1.1258	2.2003	3.4706	2.6833
C2	1.4769		1.3475	2.3940	2.1925	1.0961	2.1440	2.1282
C3	2.4564	1.3475		3.5888	2.6296	2.1451	1.0940	1.0973
O4	1.2254	2.3940	3.5888		2.0512	2.6645	4.5248	3.9073
H5	1.1258	2.1925	2.6296	2.0512		3.1516	3.7235	2.3702
H6	2.2003	1.0961	2.1451	2.6645	3.1516		2.5232	3.1176
H7	3.4706	2.1440	1.0940	4.5248	3.7235	2.5232		1.8664
H8	2.6833	2.1282	1.0973	3.9073	2.3702	3.1176	1.8664

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.781	C1	C2	H6	116.781
C2	C1	O4	124.468	C2	C1	H5	114.112
C2	C3	H7	122.502	C2	C3	H8	120.699
C3	C2	H6	122.438	O4	C1	H5	121.420
H7	C3	H8	116.799

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.192
2	C	-0.100
3	C	-0.341
4	O	-0.371
5	H	0.104
6	H	0.166
7	H	0.178
8	H	0.172

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

	x	y	z	Total
	2.244	2.064	0.000	3.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.877	-2.277	0.000
y	-2.277	-23.501	0.000
z	0.000	0.000	-24.391

Traceless
	x	y	z
x	0.069	-2.277	0.000
y	-2.277	0.633	0.000
z	0.000	0.000	-0.702

Polar
3z²-r²	-1.404
x²-y²	-0.376
xy	-2.277
xz	0.000
yz	0.000

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

	x	y	z
x	6.806	1.709	0.000
y	1.709	6.444	0.000
z	0.000	0.000	2.107

<r²> (average value of r²) Å²

<r²>	84.218
(<r²>)^1/2	9.177

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-191.672179
Energy at 298.15K
HF Energy	-191.672179
Nuclear repulsion energy	103.812701

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*

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'	3195	3142	3.04	55.42	0.64	0.78
2	A'	3113	3061	11.07	144.72	0.19	0.32
3	A'	3099	3048	7.96	33.39	0.28	0.44
4	A'	2830	2784	166.25	152.85	0.33	0.49
5	A'	1748	1720	80.55	10.18	0.52	0.68
6	A'	1632	1605	67.02	41.83	0.24	0.39
7	A'	1405	1382	29.24	9.92	0.75	0.86
8	A'	1394	1371	10.34	8.67	0.25	0.40
9	A'	1283	1262	2.29	14.80	0.46	0.63
10	A'	1041	1023	5.00	5.41	0.72	0.84
11	A'	922	907	55.14	5.81	0.21	0.35
12	A'	663	652	7.73	0.70	0.75	0.85
13	A'	278	274	6.73	3.14	0.47	0.64
14	A"	1001	984	23.19	3.59	0.75	0.86
15	A"	997	980	4.84	5.90	0.75	0.86
16	A"	955	939	17.00	0.24	0.75	0.86
17	A"	540	531	6.71	6.97	0.75	0.86
18	A"	188	185	5.99	1.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13141.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12924.7 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 PBEPBEultrafine/6-31G*

A	B	C
0.74804	0.20635	0.16174

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.894	-0.285
C2	0.000	0.904
C3	1.341	0.771
O4	-0.501	-1.447
H5	-1.992	-0.052
H6	-0.480	1.890
H7	2.013	1.633
H8	1.785	-0.231

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4872	2.4710	1.2266	1.1224	2.2145	3.4828	2.6794
C2	1.4872		1.3472	2.4038	2.2091	1.0970	2.1414	2.1152
C3	2.4710	1.3472		2.8829	3.4322	2.1371	1.0939	1.0956
O4	1.2266	2.4038	2.8829		2.0413	3.3377	3.9765	2.5901
H5	1.1224	2.2091	3.4322	2.0413		2.4617	4.3451	3.7810
H6	2.2145	1.0970	2.1371	3.3377	2.4617		2.5062	3.1030
H7	3.4828	2.1414	1.0939	3.9765	4.3451	2.5062		1.8777
H8	2.6794	2.1152	1.0956	2.5901	3.7810	3.1030	1.8777

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.258	C1	C2	H6	117.147
C2	C1	O4	124.417	C2	C1	H5	114.957
C2	C3	H7	122.281	C2	C3	H8	119.620
C3	C2	H6	121.595	O4	C1	H5	120.625
H7	C3	H8	118.099

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.183
2	C	-0.127
3	C	-0.312
4	O	-0.364
5	H	0.109
6	H	0.150
7	H	0.171
8	H	0.191

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

	x	y	z	Total
	0.364	2.525	0.000	2.551
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.204	-0.589	0.000
y	-0.589	-25.376	0.000
z	0.000	0.000	-24.368

Traceless
	x	y	z
x	4.668	-0.589	0.000
y	-0.589	-3.091	0.000
z	0.000	0.000	-1.577

Polar
3z²-r²	-3.155
x²-y²	5.173
xy	-0.589
xz	0.000
yz	0.000

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

	x	y	z
x	7.087	0.602	0.000
y	0.602	5.760	0.000
z	0.000	0.000	2.104

<r²> (average value of r²) Å²

<r²>	75.588
(<r²>)^1/2	8.694

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)