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 B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-191.808074
Energy at 298.15K
HF Energy	-191.808074
Nuclear repulsion energy	102.620685

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 B97D3/6-31G(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	3185	8.51	65.68	0.53	0.69
2	A'	3130	3130	4.01	102.88	0.31	0.48
3	A'	3091	3091	8.16	70.39	0.10	0.19
4	A'	2778	2778	121.25	90.26	0.30	0.46
5	A'	1743	1743	194.39	49.93	0.38	0.55
6	A'	1637	1637	3.71	25.19	0.19	0.32
7	A'	1427	1427	8.39	5.05	0.54	0.70
8	A'	1367	1367	6.46	22.48	0.43	0.60
9	A'	1268	1268	2.34	6.94	0.33	0.50
10	A'	1142	1142	34.64	10.52	0.65	0.78
11	A'	899	899	19.83	1.63	0.09	0.17
12	A'	559	559	4.35	6.01	0.30	0.46
13	A'	313	313	8.16	1.14	0.38	0.55
14	A"	1024	1024	7.21	1.32	0.75	0.86
15	A"	999	999	8.46	3.32	0.75	0.86
16	A"	962	962	26.51	0.32	0.75	0.86
17	A"	598	598	5.83	2.55	0.75	0.86
18	A"	169	169	2.98	1.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13144.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13144.0 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 B97D3/6-31G(2df,p)

A	B	C
1.59423	0.15377	0.14024

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.153	-0.747
C2	0.000	0.723
C3	1.216	1.290
O4	-1.220	-1.331
H5	0.822	-1.302
H6	-0.919	1.309
H7	1.359	2.369
H8	2.118	0.676

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4774	2.4546	1.2159	1.1219	2.1937	3.4638	2.6800
C2	1.4774		1.3421	2.3887	2.1849	1.0904	2.1352	2.1186
C3	2.4546	1.3421		3.5784	2.6221	2.1356	1.0884	1.0915
O4	1.2159	2.3887	3.5784		2.0413	2.6570	4.5104	3.8945
H5	1.1219	2.1849	2.6221	2.0413		3.1380	3.7103	2.3646
H6	2.1937	1.0904	2.1356	2.6570	3.1380		2.5136	3.1028
H7	3.4638	2.1352	1.0884	4.5104	3.7103	2.5136		1.8557
H8	2.6800	2.1186	1.0915	3.8945	2.3646	3.1028	1.8557

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.978	C1	C2	H6	116.557
C2	C1	O4	124.685	C2	C1	H5	113.701
C2	C3	H7	122.590	C2	C3	H8	120.704
C3	C2	H6	122.465	O4	C1	H5	121.613
H7	C3	H8	116.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.153
2	C	-0.061
3	C	-0.291
4	O	-0.266
5	H	0.066
6	H	0.120
7	H	0.144
8	H	0.135

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

	x	y	z	Total
	2.222	2.053	0.000	3.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.893	-2.287	0.000
y	-2.287	-23.495	0.000
z	0.000	0.000	-24.095

Traceless
	x	y	z
x	-0.098	-2.287	0.000
y	-2.287	0.499	0.000
z	0.000	0.000	-0.401

Polar
3z²-r²	-0.801
x²-y²	-0.398
xy	-2.287
xz	0.000
yz	0.000

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

	x	y	z
x	6.897	1.644	0.000
y	1.644	6.676	0.000
z	0.000	0.000	2.663

<r²> (average value of r²) Å²

<r²>	83.773
(<r²>)^1/2	9.153

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-191.805242
Energy at 298.15K
HF Energy	-191.805242
Nuclear repulsion energy	104.108051

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 B97D3/6-31G(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'	3198	3198	4.21	53.82	0.65	0.79
2	A'	3117	3117	13.41	141.04	0.20	0.33
3	A'	3101	3101	9.94	39.72	0.23	0.38
4	A'	2807	2807	174.19	151.25	0.33	0.49
5	A'	1746	1746	88.33	11.09	0.48	0.65
6	A'	1621	1621	65.23	42.24	0.21	0.35
7	A'	1408	1408	21.51	9.84	0.72	0.84
8	A'	1398	1398	17.00	8.00	0.21	0.35
9	A'	1288	1288	2.48	16.00	0.43	0.60
10	A'	1045	1045	4.62	4.96	0.71	0.83
11	A'	912	912	56.40	5.71	0.16	0.28
12	A'	666	666	8.36	0.62	0.73	0.84
13	A'	280	280	6.30	3.14	0.43	0.60
14	A"	1018	1018	12.17	4.96	0.75	0.86
15	A"	1010	1010	10.25	2.18	0.75	0.86
16	A"	973	973	13.89	0.20	0.75	0.86
17	A"	544	544	5.39	5.02	0.75	0.86
18	A"	178	178	5.03	0.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13154.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13154.8 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 B97D3/6-31G(2df,p)

A	B	C
0.76096	0.20558	0.16185

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.294
C2	0.000	0.898
C3	1.337	0.783
O4	-0.501	-1.448
H5	-1.982	-0.057
H6	-0.488	1.875
H7	1.995	1.650
H8	1.796	-0.205

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4877	2.4730	1.2170	1.1190	2.2061	3.4782	2.6862
C2	1.4877		1.3420	2.3994	2.2006	1.0913	2.1319	2.1079
C3	2.4730	1.3420		2.8909	3.4240	2.1263	1.0883	1.0897
O4	1.2170	2.3994	2.8909		2.0321	3.3229	3.9785	2.6116
H5	1.1190	2.2006	3.4240	2.0321		2.4424	4.3282	3.7811
H6	2.2061	1.0913	2.1263	3.3229	2.4424		2.4929	3.0888
H7	3.4782	2.1319	1.0883	3.9785	4.3282	2.4929		1.8659
H8	2.6862	2.1079	1.0897	2.6116	3.7811	3.0888	1.8659

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.760	C1	C2	H6	116.768
C2	C1	O4	124.732	C2	C1	H5	114.431
C2	C3	H7	122.277	C2	C3	H8	119.829
C3	C2	H6	121.472	O4	C1	H5	120.836
H7	C3	H8	117.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.136
2	C	-0.081
3	C	-0.269
4	O	-0.256
5	H	0.072
6	H	0.107
7	H	0.138
8	H	0.152

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

	x	y	z	Total
	0.336	2.510	0.000	2.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.256	-0.576	0.000
y	-0.576	-25.397	0.000
z	0.000	0.000	-24.078

Traceless
	x	y	z
x	4.482	-0.576	0.000
y	-0.576	-3.230	0.000
z	0.000	0.000	-1.251

Polar
3z²-r²	-2.503
x²-y²	5.142
xy	-0.576
xz	0.000
yz	0.000

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

	x	y	z
x	7.286	0.666	0.000
y	0.666	5.906	0.000
z	0.000	0.000	2.657

<r²> (average value of r²) Å²

<r²>	75.467
(<r²>)^1/2	8.687

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/6-31G(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: B97D3/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)