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 B2PLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.753457
Energy at 298.15K
HF Energy	-191.551294
Nuclear repulsion energy	102.534018

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 B2PLYP/daug-cc-pVDZ

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'	3266	3266	4.25	65.70	0.54	0.70
2	A'	3212	3212	1.12	100.88	0.27	0.42
3	A'	3162	3162	4.49	91.05	0.08	0.14
4	A'	2926	2926	85.08	115.00	0.27	0.42
5	A'	1738	1738	236.39	102.58	0.33	0.50
6	A'	1667	1667	4.99	29.02	0.07	0.14
7	A'	1452	1452	10.18	6.48	0.45	0.62
8	A'	1379	1379	4.65	21.60	0.27	0.43
9	A'	1296	1296	2.84	11.88	0.14	0.25
10	A'	1176	1176	38.37	12.17	0.64	0.78
11	A'	923	923	17.43	1.78	0.00	0.00
12	A'	569	569	4.25	6.68	0.16	0.28
13	A'	321	321	10.44	1.05	0.31	0.48
14	A"	1044	1044	10.33	0.75	0.75	0.86
15	A"	1031	1031	6.86	2.09	0.75	0.86
16	A"	1013	1013	40.09	1.78	0.75	0.86
17	A"	623	623	9.91	0.70	0.75	0.86
18	A"	171	171	4.51	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13483.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13483.8 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 B2PLYP/daug-cc-pVDZ

A	B	C
1.58137	0.15390	0.14025

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

Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.723
C3	1.223	1.285
O4	-1.226	-1.325
H5	0.807	-1.317
H6	-0.916	1.316
H7	1.363	2.364
H8	2.121	0.665

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4765	2.4517	1.2208	1.1150	2.1986	3.4591	2.6743
C2	1.4765		1.3457	2.3867	2.1934	1.0907	2.1335	2.1216
C3	2.4517	1.3457		3.5786	2.6346	2.1386	1.0886	1.0912
O4	1.2208	2.3867	3.5786		2.0323	2.6588	4.5069	3.8935
H5	1.1150	2.1934	2.6346	2.0323		3.1457	3.7229	2.3779
H6	2.1986	1.0907	2.1386	2.6588	3.1457		2.5083	3.1053
H7	3.4591	2.1335	1.0886	4.5069	3.7229	2.5083		1.8608
H8	2.6743	2.1216	1.0912	3.8935	2.3779	3.1053	1.8608

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.553	C1	C2	H6	117.045
C2	C1	O4	124.197	C2	C1	H5	114.930
C2	C3	H7	122.077	C2	C3	H8	120.704
C3	C2	H6	122.402	O4	C1	H5	120.873
H7	C3	H8	117.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	2.368
2	C	1.508
3	C	0.438
4	O	-0.561
5	H	-0.970
6	H	-0.925
7	H	-1.079
8	H	-0.779

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

	x	y	z	Total
	2.591	2.170	0.000	3.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.192	-2.772	-0.006
y	-2.772	-24.540	-0.007
z	-0.006	-0.007	-25.416

Traceless
	x	y	z
x	-0.214	-2.772	-0.006
y	-2.772	0.764	-0.007
z	-0.006	-0.007	-0.550

Polar
3z²-r²	-1.099
x²-y²	-0.652
xy	-2.772
xz	-0.006
yz	-0.007

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

	x	y	z
x	7.877	1.756	0.001
y	1.756	7.433	0.001
z	0.001	0.001	4.306

<r²> (average value of r²) Å²

<r²>	84.536
(<r²>)^1/2	9.194

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.749833
Energy at 298.15K
HF Energy	-191.547523
Nuclear repulsion energy	104.014151

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 B2PLYP/daug-cc-pVDZ

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'	3277	3277	1.50	54.32	0.62	0.76
2	A'	3199	3199	10.61	128.42	0.22	0.35
3	A'	3171	3171	4.53	72.37	0.10	0.18
4	A'	2951	2951	129.29	184.88	0.28	0.44
5	A'	1742	1742	94.48	16.02	0.66	0.79
6	A'	1660	1660	78.34	75.30	0.14	0.25
7	A'	1434	1434	40.15	6.89	0.51	0.68
8	A'	1415	1415	1.08	11.08	0.11	0.20
9	A'	1310	1310	2.65	21.74	0.25	0.40
10	A'	1065	1065	3.37	3.09	0.71	0.83
11	A'	940	940	59.49	7.19	0.06	0.12
12	A'	678	678	12.63	0.70	0.75	0.86
13	A'	283	283	6.90	3.48	0.31	0.47
14	A"	1044	1044	5.22	3.96	0.75	0.86
15	A"	1028	1028	43.28	1.45	0.75	0.86
16	A"	1019	1019	0.76	0.10	0.75	0.86
17	A"	564	564	10.19	0.80	0.75	0.86
18	A"	156	156	6.36	0.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13467.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13467.7 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 B2PLYP/daug-cc-pVDZ

A	B	C
0.75695	0.20577	0.16179

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

Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.893	-0.290
C2	0.000	0.899
C3	1.340	0.779
O4	-0.501	-1.447
H5	-1.983	-0.070
H6	-0.482	1.878
H7	1.991	1.651
H8	1.799	-0.210

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4873	2.4754	1.2214	1.1123	2.2073	3.4765	2.6934
C2	1.4873		1.3452	2.3991	2.2072	1.0913	2.1284	2.1137
C3	2.4754	1.3452		2.8882	3.4295	2.1278	1.0886	1.0901
O4	1.2214	2.3991	2.8882		2.0234	3.3255	3.9758	2.6118
H5	1.1123	2.2072	3.4295	2.0234		2.4596	4.3308	3.7851
H6	2.2073	1.0913	2.1278	3.3255	2.4596		2.4835	3.0926
H7	3.4765	2.1284	1.0886	3.9758	4.3308	2.4835		1.8705
H8	2.6934	2.1137	1.0901	2.6118	3.7851	3.0926	1.8705

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.752	C1	C2	H6	116.909
C2	C1	O4	124.382	C2	C1	H5	115.459
C2	C3	H7	121.617	C2	C3	H8	120.074
C3	C2	H6	121.339	O4	C1	H5	120.159
H7	C3	H8	118.308

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.334
2	C	1.891
3	C	0.591
4	O	-0.658
5	H	-0.634
6	H	-0.980
7	H	-0.806
8	H	-0.739

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

	x	y	z	Total
	0.216	2.764	0.000	2.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.692	-0.729	-0.004
y	-0.729	-26.986	-0.008
z	-0.004	-0.008	-25.383

Traceless
	x	y	z
x	5.492	-0.729	-0.004
y	-0.729	-3.949	-0.008
z	-0.004	-0.008	-1.543

Polar
3z²-r²	-3.087
x²-y²	6.294
xy	-0.729
xz	-0.004
yz	-0.008

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

	x	y	z
x	7.974	0.630	0.001
y	0.630	6.816	0.001
z	0.001	0.001	4.285

<r²> (average value of r²) Å²

<r²>	76.187
(<r²>)^1/2	8.729

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP/daug-cc-pVDZ

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: B2PLYP/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)