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 B97D3/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.825042
Energy at 298.15K
HF Energy	-191.825042
Nuclear repulsion energy	102.265137

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 B97D3/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'	3188	3188	8.66	73.16	0.54	0.70
2	A'	3131	3131	3.55	113.18	0.28	0.43
3	A'	3086	3086	9.00	95.89	0.08	0.15
4	A'	2805	2805	113.38	129.78	0.29	0.45
5	A'	1705	1705	252.98	86.29	0.38	0.56
6	A'	1630	1630	2.09	42.73	0.11	0.20
7	A'	1416	1416	10.04	6.42	0.44	0.61
8	A'	1347	1347	5.16	21.40	0.30	0.47
9	A'	1266	1266	2.61	11.37	0.14	0.25
10	A'	1144	1144	37.36	10.66	0.64	0.78
11	A'	901	901	18.60	2.06	0.01	0.03
12	A'	559	559	3.98	7.57	0.17	0.29
13	A'	318	318	9.06	1.46	0.33	0.49
14	A"	1016	1016	13.45	0.27	0.75	0.86
15	A"	1000	1000	1.79	2.28	0.75	0.86
16	A"	984	984	39.56	2.08	0.75	0.86
17	A"	602	602	8.98	0.60	0.75	0.86
18	A"	168	168	3.67	0.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13132.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13132.5 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 B97D3/daug-cc-pVDZ

A	B	C
1.57865	0.15298	0.13947

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

Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.748
C2	0.000	0.723
C3	1.223	1.292
O4	-1.227	-1.331
H5	0.816	-1.317
H6	-0.920	1.316
H7	1.360	2.376
H8	2.128	0.675

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4779	2.4595	1.2232	1.1232	2.2018	3.4705	2.6872
C2	1.4779		1.3490	2.3922	2.1970	1.0950	2.1413	2.1287
C3	2.4595	1.3490		3.5891	2.6405	2.1435	1.0929	1.0956
O4	1.2232	2.3922	3.5891		2.0431	2.6646	4.5209	3.9089
H5	1.1232	2.1970	2.6405	2.0431		3.1541	3.7331	2.3851
H6	2.2018	1.0950	2.1435	2.6646	3.1541		2.5154	3.1153
H7	3.4705	2.1413	1.0929	4.5209	3.7331	2.5154		1.8664
H8	2.6872	2.1287	1.0956	3.9089	2.3851	3.1153	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	120.856	C1	C2	H6	116.907
C2	C1	O4	124.393	C2	C1	H5	114.578
C2	C3	H7	122.199	C2	C3	H8	120.754
C3	C2	H6	122.236	O4	C1	H5	121.029
H7	C3	H8	117.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	2.266
2	C	1.833
3	C	0.316
4	O	-0.488
5	H	-0.997
6	H	-0.975
7	H	-1.130
8	H	-0.825

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

	x	y	z	Total
	2.521	2.234	0.000	3.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.972	-2.622	0.000
y	-2.622	-24.285	0.000
z	0.000	0.000	-25.059

Traceless
	x	y	z
x	-0.299	-2.622	0.000
y	-2.622	0.730	0.000
z	0.000	0.000	-0.431

Polar
3z²-r²	-0.861
x²-y²	-0.686
xy	-2.622
xz	0.000
yz	0.000

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

	x	y	z
x	8.156	1.807	0.000
y	1.807	7.840	0.000
z	0.000	0.000	4.393

<r²> (average value of r²) Å²

<r²>	84.760
(<r²>)^1/2	9.207

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.821391
Energy at 298.15K
HF Energy	-191.821391
Nuclear repulsion energy	103.641011

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 B97D3/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'	3201	3201	4.22	59.66	0.64	0.78
2	A'	3115	3115	15.78	156.66	0.20	0.33
3	A'	3096	3096	10.15	63.49	0.14	0.24
4	A'	2824	2824	168.40	209.74	0.30	0.46
5	A'	1714	1714	104.10	17.43	0.70	0.82
6	A'	1616	1616	85.18	74.66	0.16	0.27
7	A'	1399	1399	37.66	6.86	0.55	0.71
8	A'	1383	1383	0.77	10.34	0.11	0.19
9	A'	1282	1282	3.01	22.93	0.26	0.41
10	A'	1044	1044	3.49	3.00	0.70	0.82
11	A'	914	914	59.16	8.63	0.08	0.15
12	A'	665	665	10.07	0.60	0.72	0.84
13	A'	280	280	6.48	3.84	0.30	0.46
14	A"	1015	1015	7.50	3.28	0.75	0.86
15	A"	999	999	37.91	1.89	0.75	0.86
16	A"	992	992	1.14	0.22	0.75	0.86
17	A"	538	538	8.72	1.22	0.75	0.86
18	A"	157	157	5.51	0.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13117.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13117.2 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 B97D3/daug-cc-pVDZ

A	B	C
0.75951	0.20282	0.16007

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

Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.891	-0.296
C2	0.000	0.896
C3	1.345	0.794
O4	-0.506	-1.458
H5	-1.988	-0.064
H6	-0.493	1.875
H7	1.987	1.678
H8	1.824	-0.190

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4885	2.4875	1.2237	1.1211	2.2072	3.4905	2.7173
C2	1.4885		1.3485	2.4072	2.2076	1.0960	2.1356	2.1224
C3	2.4875	1.3485		2.9143	3.4413	2.1320	1.0929	1.0940
O4	1.2237	2.4072	2.9143		2.0345	3.3323	4.0058	2.6524
H5	1.1211	2.2076	3.4413	2.0345		2.4481	4.3402	3.8140
H6	2.2072	1.0960	2.1320	3.3323	2.4481		2.4882	3.1032
H7	3.4905	2.1356	1.0929	4.0058	4.3402	2.4882		1.8746
H8	2.7173	2.1224	1.0940	2.6524	3.8140	3.1032	1.8746

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.446	C1	C2	H6	116.476
C2	C1	O4	124.851	C2	C1	H5	114.826
C2	C3	H7	121.679	C2	C3	H8	120.317
C3	C2	H6	121.078	O4	C1	H5	120.323
H7	C3	H8	118.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.147
2	C	2.245
3	C	0.468
4	O	-0.612
5	H	-0.631
6	H	-1.002
7	H	-0.814
8	H	-0.801

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

	x	y	z	Total
	0.364	2.756	0.000	2.780
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.702	-0.632	0.000
y	-0.632	-26.672	0.000
z	0.000	0.000	-25.024

Traceless
	x	y	z
x	5.146	-0.632	0.000
y	-0.632	-3.809	0.000
z	0.000	0.000	-1.337

Polar
3z²-r²	-2.674
x²-y²	5.970
xy	-0.632
xz	0.000
yz	0.000

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

	x	y	z
x	8.376	0.731	0.000
y	0.731	7.154	0.000
z	0.000	0.000	4.373

<r²> (average value of r²) Å²

<r²>	76.696
(<r²>)^1/2	8.758

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/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: B97D3/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)