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 B97D3/6-31+G**

	hartrees
Energy at 0K	-191.809304
Energy at 298.15K
HF Energy	-191.809304
Nuclear repulsion energy	102.300384

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 B97D3/6-31+G**

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	3140	9.09	78.26	0.54	0.70
2	A'	3140	3086	3.76	109.55	0.32	0.48
3	A'	3099	3045	8.95	85.98	0.13	0.23
4	A'	2825	2776	116.47	119.31	0.34	0.50
5	A'	1717	1688	255.33	87.27	0.39	0.56
6	A'	1638	1609	2.13	40.06	0.10	0.19
7	A'	1431	1406	9.55	6.67	0.49	0.66
8	A'	1362	1339	5.01	24.11	0.35	0.52
9	A'	1274	1252	2.34	11.13	0.17	0.29
10	A'	1152	1132	37.67	11.64	0.65	0.79
11	A'	907	891	22.14	1.67	0.02	0.04
12	A'	561	551	4.60	7.03	0.24	0.39
13	A'	319	314	9.26	1.26	0.36	0.52
14	A"	1007	990	17.01	0.86	0.75	0.86
15	A"	988	971	6.59	3.26	0.75	0.86
16	A"	959	943	41.35	2.91	0.75	0.86
17	A"	591	581	10.57	0.99	0.75	0.86
18	A"	167	164	3.80	0.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13165.0 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 12938.5 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 B97D3/6-31+G**

A	B	C
1.58510	0.15294	0.13949

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.149	-0.747
C2	0.000	0.722
C3	1.220	1.295
O4	-1.225	-1.333
H5	0.814	-1.317
H6	-0.920	1.309
H7	1.354	2.376
H8	2.126	0.685

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4766	2.4588	1.2256	1.1189	2.1964	3.4661	2.6884
C2	1.4766		1.3482	2.3925	2.1949	1.0913	2.1377	2.1267
C3	2.4588	1.3482		3.5900	2.6427	2.1399	1.0894	1.0923
O4	1.2256	2.3925	3.5900		2.0400	2.6602	4.5178	3.9123
H5	1.1189	2.1949	2.6427	2.0400		3.1468	3.7317	2.3928
H6	2.1964	1.0913	2.1399	2.6602	3.1468		2.5112	3.1093
H7	3.4661	2.1377	1.0894	4.5178	3.7317	2.5112		1.8594
H8	2.6884	2.1267	1.0923	3.9123	2.3928	3.1093	1.8594

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.946	C1	C2	H6	116.798
C2	C1	O4	124.340	C2	C1	H5	114.785
C2	C3	H7	122.202	C2	C3	H8	120.882
C3	C2	H6	122.256	O4	C1	H5	120.875
H7	C3	H8	116.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.042
2	C	0.205
3	C	-0.396
4	O	-0.363
5	H	0.111
6	H	0.164
7	H	0.164
8	H	0.158

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

	x	y	z	Total
	2.614	2.266	0.000	3.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.950	-2.776	0.000
y	-2.776	-24.281	0.000
z	0.000	0.000	-25.194

Traceless
	x	y	z
x	-0.212	-2.776	0.000
y	-2.776	0.791	0.000
z	0.000	0.000	-0.579

Polar
3z²-r²	-1.157
x²-y²	-0.668
xy	-2.776
xz	0.000
yz	0.000

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

	x	y	z
x	7.844	2.005	0.000
y	2.005	7.281	0.000
z	0.000	0.000	3.623

<r²> (average value of r²) Å²

<r²>	84.756
(<r²>)^1/2	9.206

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-191.805800
Energy at 298.15K
HF Energy	-191.805800
Nuclear repulsion energy	103.700387

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 B97D3/6-31+G**

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'	3207	3152	4.27	61.41	0.65	0.79
2	A'	3122	3069	15.03	168.84	0.20	0.33
3	A'	3108	3055	11.12	42.18	0.29	0.45
4	A'	2848	2799	168.04	196.29	0.34	0.50
5	A'	1726	1697	112.97	19.01	0.70	0.82
6	A'	1622	1594	87.81	68.37	0.16	0.28
7	A'	1411	1387	39.44	8.43	0.61	0.76
8	A'	1399	1375	0.84	10.38	0.17	0.29
9	A'	1289	1267	2.72	20.70	0.28	0.43
10	A'	1051	1033	4.64	4.16	0.71	0.83
11	A'	915	899	62.00	7.66	0.12	0.22
12	A'	669	657	8.93	0.99	0.74	0.85
13	A'	280	275	6.61	4.19	0.40	0.57
14	A"	1004	987	14.14	4.45	0.75	0.86
15	A"	995	978	24.37	1.49	0.75	0.86
16	A"	972	955	17.23	2.04	0.75	0.86
17	A"	534	525	10.33	2.01	0.75	0.86
18	A"	163	160	6.67	0.29	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13156.9 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 12930.6 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 B97D3/6-31+G**

A	B	C
0.75892	0.20326	0.16032

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.891	-0.294
C2	0.000	0.897
C3	1.344	0.791
O4	-0.506	-1.457
H5	-1.984	-0.064
H6	-0.490	1.874
H7	1.988	1.670
H8	1.817	-0.191

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4875	2.4843	1.2261	1.1164	2.2041	3.4848	2.7098
C2	1.4875		1.3478	2.4083	2.2046	1.0925	2.1326	2.1178
C3	2.4843	1.3478		2.9113	3.4357	2.1295	1.0894	1.0905
O4	1.2261	2.4083	2.9113		2.0313	3.3311	3.9995	2.6448
H5	1.1164	2.2046	3.4357	2.0313		2.4467	4.3336	3.8026
H6	2.2041	1.0925	2.1295	3.3311	2.4467		2.4863	3.0961
H7	3.4848	2.1326	1.0894	3.9995	4.3336	2.4863		1.8690
H8	2.7098	2.1178	1.0905	2.6448	3.8026	3.0961	1.8690

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.297	C1	C2	H6	116.529
C2	C1	O4	124.851	C2	C1	H5	114.956
C2	C3	H7	121.731	C2	C3	H8	120.218
C3	C2	H6	121.174	O4	C1	H5	120.193
H7	C3	H8	118.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.147
3	C	-0.376
4	O	-0.370
5	H	0.112
6	H	0.144
7	H	0.158
8	H	0.183

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

	x	y	z	Total
	0.379	2.864	0.000	2.889
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.461	-0.663	0.000
y	-0.663	-26.710	0.000
z	0.000	0.000	-25.159

Traceless
	x	y	z
x	5.473	-0.663	0.000
y	-0.663	-3.899	0.000
z	0.000	0.000	-1.574

Polar
3z²-r²	-3.147
x²-y²	6.248
xy	-0.663
xz	0.000
yz	0.000

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

	x	y	z
x	7.900	0.638	0.000
y	0.638	6.638	0.000
z	0.000	0.000	3.608

<r²> (average value of r²) Å²

<r²>	76.564
(<r²>)^1/2	8.750

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)