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/cc-pVDZ

	hartrees
Energy at 0K	-191.808631
Energy at 298.15K
HF Energy	-191.808631
Nuclear repulsion energy	102.252692

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/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'	3187	3160	8.11	74.82	0.55	0.71
2	A'	3127	3101	4.29	121.76	0.31	0.47
3	A'	3084	3057	8.11	81.59	0.10	0.19
4	A'	2776	2753	132.94	116.93	0.29	0.45
5	A'	1736	1721	204.53	51.78	0.45	0.62
6	A'	1640	1626	2.23	25.78	0.19	0.32
7	A'	1406	1394	8.91	5.14	0.63	0.77
8	A'	1346	1334	5.92	22.00	0.45	0.62
9	A'	1258	1247	4.25	6.73	0.31	0.47
10	A'	1137	1128	32.22	10.04	0.59	0.75
11	A'	900	892	19.32	1.78	0.12	0.21
12	A'	560	555	5.11	6.30	0.34	0.50
13	A'	314	311	7.99	1.16	0.37	0.54
14	A"	1013	1004	7.70	1.14	0.75	0.86
15	A"	991	983	9.30	4.47	0.75	0.86
16	A"	953	945	25.24	0.56	0.75	0.86
17	A"	595	589	6.42	2.92	0.75	0.86
18	A"	172	170	2.78	1.82	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13096.4 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 12985.1 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/cc-pVDZ

A	B	C
1.57822	0.15295	0.13944

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.750
C2	0.000	0.722
C3	1.220	1.295
O4	-1.224	-1.333
H5	0.828	-1.311
H6	-0.926	1.311
H7	1.355	2.383
H8	2.128	0.677

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4791	2.4620	1.2208	1.1292	2.2016	3.4758	2.6898
C2	1.4791		1.3477	2.3918	2.1948	1.0980	2.1434	2.1290
C3	2.4620	1.3477		3.5888	2.6353	2.1460	1.0960	1.0991
O4	1.2208	2.3918	3.5888		2.0522	2.6611	4.5230	3.9090
H5	1.1292	2.1948	2.6353	2.0522		3.1549	3.7311	2.3756
H6	2.2016	1.0980	2.1460	2.6611	3.1549		2.5200	3.1199
H7	3.4758	2.1434	1.0960	4.5230	3.7311	2.5200		1.8731
H8	2.6898	2.1290	1.0991	3.9090	2.3756	3.1199	1.8731

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.072	C1	C2	H6	116.585
C2	C1	O4	124.447	C2	C1	H5	113.919
C2	C3	H7	122.256	C2	C3	H8	120.599
C3	C2	H6	122.343	O4	C1	H5	121.634
H7	C3	H8	117.144

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.177
2	C	-0.075
3	C	0.056
4	O	-0.198
5	H	-0.030
6	H	0.001
7	H	0.039
8	H	0.030

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

	x	y	z	Total
	2.173	1.986	0.000	2.944
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.115	-2.175	0.000
y	-2.175	-23.764	0.000
z	0.000	0.000	-24.385

Traceless
	x	y	z
x	-0.041	-2.175	0.000
y	-2.175	0.486	0.000
z	0.000	0.000	-0.446

Polar
3z²-r²	-0.891
x²-y²	-0.351
xy	-2.175
xz	0.000
yz	0.000

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

	x	y	z
x	7.069	1.641	0.000
y	1.641	6.678	0.000
z	0.000	0.000	2.386

<r²> (average value of r²) Å²

<r²>	84.357
(<r²>)^1/2	9.185

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/cc-pVDZ

	hartrees
Energy at 0K	-191.806093
Energy at 298.15K
HF Energy	-191.806093
Nuclear repulsion energy	103.787612

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/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	3174	3.62	62.84	0.66	0.79
2	A'	3113	3087	14.97	154.10	0.22	0.36
3	A'	3094	3067	9.29	52.30	0.17	0.29
4	A'	2809	2785	188.47	193.39	0.32	0.48
5	A'	1739	1724	94.27	10.11	0.65	0.79
6	A'	1626	1612	71.07	45.17	0.23	0.37
7	A'	1392	1380	25.72	10.01	0.71	0.83
8	A'	1378	1366	11.85	7.25	0.23	0.37
9	A'	1279	1268	3.06	16.55	0.43	0.60
10	A'	1042	1034	4.72	5.30	0.69	0.82
11	A'	917	909	57.01	5.53	0.19	0.32
12	A'	667	661	8.26	0.68	0.74	0.85
13	A'	285	283	6.48	3.39	0.45	0.63
14	A"	1008	1000	12.17	6.20	0.75	0.86
15	A"	999	990	11.31	2.25	0.75	0.86
16	A"	967	959	11.66	0.32	0.75	0.86
17	A"	542	537	6.08	6.28	0.75	0.86
18	A"	191	189	5.24	1.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13124.2 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 13012.6 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/cc-pVDZ

A	B	C
0.75168	0.20545	0.16135

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.893	-0.291
C2	0.000	0.902
C3	1.342	0.777
O4	-0.502	-1.449
H5	-1.993	-0.052
H6	-0.483	1.889
H7	2.006	1.649
H8	1.793	-0.223

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4897	2.4765	1.2219	1.1260	2.2178	3.4876	2.6866
C2	1.4897		1.3475	2.4032	2.2099	1.0988	2.1404	2.1167
C3	2.4765	1.3475		2.8899	3.4366	2.1367	1.0960	1.0973
O4	1.2219	2.4032	2.8899		2.0428	3.3373	3.9852	2.6014
H5	1.1260	2.2099	3.4366	2.0428		2.4596	4.3459	3.7900
H6	2.2178	1.0988	2.1367	3.3373	2.4596		2.5002	3.1049
H7	3.4876	2.1404	1.0960	3.9852	4.3459	2.5002		1.8842
H8	2.6866	2.1167	1.0973	2.6014	3.7900	3.1049	1.8842

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.506	C1	C2	H6	117.110
C2	C1	O4	124.522	C2	C1	H5	114.600
C2	C3	H7	121.979	C2	C3	H8	119.593
C3	C2	H6	121.384	O4	C1	H5	120.877
H7	C3	H8	118.428

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.186
2	C	-0.122
3	C	0.085
4	O	-0.194
5	H	-0.020
6	H	-0.008
7	H	0.034
8	H	0.038

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

	x	y	z	Total
	0.343	2.440	0.000	2.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.535	-0.537	0.000
y	-0.537	-25.611	0.000
z	0.000	0.000	-24.361

Traceless
	x	y	z
x	4.451	-0.537	0.000
y	-0.537	-3.163	0.000
z	0.000	0.000	-1.288

Polar
3z²-r²	-2.576
x²-y²	5.076
xy	-0.537
xz	0.000
yz	0.000

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

	x	y	z
x	7.465	0.551	0.000
y	0.551	5.907	0.000
z	0.000	0.000	2.383

<r²> (average value of r²) Å²

<r²>	75.854
(<r²>)^1/2	8.709

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)