CCCBDB calculation results Page

using model chemistry: wB97X-D/LANL2DZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS trans

¹A^'

CS cis

¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at wB97X-D/LANL2DZ

	hartrees
Energy at 0K	-191.815399
Energy at 298.15K
HF Energy	-191.815399
Nuclear repulsion energy	101.978078

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 wB97X-D/LANL2DZ

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'	3300	3300	15.57	60.33	0.50	0.66
2	A'	3245	3245	2.79	87.65	0.30	0.46
3	A'	3186	3186	7.67	69.70	0.11	0.20
4	A'	3010	3010	92.27	84.10	0.27	0.43
5	A'	1748	1748	176.70	131.28	0.27	0.42
6	A'	1692	1692	54.51	4.53	0.10	0.18
7	A'	1490	1490	11.31	7.91	0.48	0.65
8	A'	1423	1423	8.59	26.57	0.43	0.60
9	A'	1320	1320	1.10	12.06	0.42	0.59
10	A'	1203	1203	27.31	16.64	0.68	0.81
11	A'	947	947	30.13	1.07	0.17	0.30
12	A'	575	575	7.08	7.25	0.38	0.55
13	A'	327	327	11.40	0.69	0.52	0.69
14	A"	1065	1065	16.55	6.57	0.75	0.86
15	A"	1049	1049	68.42	1.40	0.75	0.86
16	A"	1028	1028	19.41	0.90	0.75	0.86
17	A"	626	626	16.90	3.64	0.75	0.86
18	A"	172	172	6.48	1.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13702.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13702.3 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 wB97X-D/LANL2DZ

A	B	C
1.58516	0.15177	0.13851

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

Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.137	-0.752
C2	0.000	0.723
C3	1.214	1.308
O4	-1.226	-1.345
H5	0.816	-1.315
H6	-0.921	1.298
H7	1.328	2.387
H8	2.128	0.719

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4808	2.4633	1.2409	1.1064	2.1947	3.4640	2.7007
C2	1.4808		1.3475	2.4043	2.1946	1.0861	2.1295	2.1283
C3	2.4633	1.3475		3.6049	2.6530	2.1349	1.0850	1.0882
O4	1.2409	2.4043	3.6049		2.0425	2.6607	4.5230	3.9390
H5	1.1064	2.1946	2.6530	2.0425		3.1373	3.7372	2.4205
H6	2.1947	1.0861	2.1349	2.6607	3.1373		2.4994	3.1041
H7	3.4640	2.1295	1.0850	4.5230	3.7372	2.4994		1.8502
H8	2.7007	2.1283	1.0882	3.9390	2.4205	3.1041	1.8502

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.060	C1	C2	H6	116.676
C2	C1	O4	123.870	C2	C1	H5	115.282
C2	C3	H7	121.823	C2	C3	H8	121.447
C3	C2	H6	122.264	O4	C1	H5	120.849
H7	C3	H8	116.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.032
2	C	-0.102
3	C	-0.478
4	O	-0.245
5	H	0.162
6	H	0.251
7	H	0.231
8	H	0.213

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	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: wB97X-D/LANL2DZ

States and conformations

Conformer 1 (CS trans)

All results from a given calculation for CH₂CHCHO (Acrolein)