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 wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.870304
Energy at 298.15K
HF Energy	-191.870304
Nuclear repulsion energy	102.924063

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 wB97X-D/aug-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'	3260	3121	4.75	63.10	0.52	0.68
2	A'	3212	3074	1.26	99.21	0.28	0.44
3	A'	3156	3022	5.50	82.39	0.08	0.15
4	A'	2916	2792	81.66	103.95	0.26	0.41
5	A'	1814	1736	286.16	91.81	0.37	0.54
6	A'	1706	1633	1.80	51.95	0.12	0.21
7	A'	1451	1389	14.02	5.83	0.49	0.66
8	A'	1382	1323	6.83	21.02	0.29	0.45
9	A'	1297	1241	3.36	9.41	0.16	0.27
10	A'	1177	1127	38.61	12.04	0.64	0.78
11	A'	926	886	19.74	1.41	0.01	0.02
12	A'	575	550	4.67	5.99	0.17	0.29
13	A'	329	315	11.38	1.14	0.34	0.50
14	A"	1036	992	1.88	2.79	0.75	0.86
15	A"	1031	987	5.94	1.29	0.75	0.86
16	A"	1015	972	53.67	1.82	0.75	0.86
17	A"	615	589	11.19	0.76	0.75	0.86
18	A"	165	158	4.94	0.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13531.3 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 12953.5 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 wB97X-D/aug-cc-pVDZ

A	B	C
1.58483	0.15519	0.14135

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.747
C2	0.000	0.722
C3	1.213	1.283
O4	-1.217	-1.320
H5	0.807	-1.322
H6	-0.918	1.312
H7	1.350	2.364
H8	2.115	0.666

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4769	2.4455	1.2105	1.1163	2.1981	3.4541	2.6704
C2	1.4769		1.3367	2.3771	2.1972	1.0915	2.1258	2.1162
C3	2.4455	1.3367		3.5609	2.6360	2.1316	1.0898	1.0926
O4	1.2105	2.3771	3.5609		2.0234	2.6495	4.4902	3.8792
H5	1.1163	2.1972	2.6360	2.0234		3.1486	3.7255	2.3799
H6	2.1981	1.0915	2.1316	2.6495	3.1486		2.5001	3.1015
H7	3.4541	2.1258	1.0898	4.4902	3.7255	2.5001		1.8622
H8	2.6704	2.1162	1.0926	3.8792	2.3799	3.1015	1.8622

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.644	C1	C2	H6	116.909
C2	C1	O4	124.092	C2	C1	H5	115.132
C2	C3	H7	122.018	C2	C3	H8	120.841
C3	C2	H6	122.447	O4	C1	H5	120.776
H7	C3	H8	117.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.589
2	C	1.049
3	C	0.414
4	O	-0.480
5	H	-0.256
6	H	-0.519
7	H	-0.364
8	H	-0.433

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

	x	y	z	Total
	2.645	2.186	0.000	3.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.734	-2.846	0.000
y	-2.846	-24.019	0.000
z	0.000	0.000	-25.090

Traceless
	x	y	z
x	-0.179	-2.846	0.000
y	-2.846	0.893	0.000
z	0.000	0.000	-0.714

Polar
3z²-r²	-1.428
x²-y²	-0.715
xy	-2.846
xz	0.000
yz	0.000

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

	x	y	z
x	7.759	1.764	0.000
y	1.764	7.218	0.000
z	0.000	0.000	4.227

<r²> (average value of r²) Å²

<r²>	83.772
(<r²>)^1/2	9.153

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-191.867038
Energy at 298.15K
HF Energy	-191.867038
Nuclear repulsion energy	104.437387

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 wB97X-D/aug-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'	3271	3131	1.67	52.83	0.62	0.77
2	A'	3197	3061	10.33	122.27	0.22	0.36
3	A'	3165	3030	5.79	66.44	0.10	0.18
4	A'	2940	2814	125.95	168.38	0.28	0.44
5	A'	1813	1735	137.11	20.81	0.60	0.75
6	A'	1701	1628	66.20	74.32	0.12	0.22
7	A'	1433	1372	44.33	5.58	0.75	0.85
8	A'	1419	1359	3.54	10.06	0.10	0.19
9	A'	1313	1257	2.51	20.19	0.28	0.44
10	A'	1071	1025	3.60	3.09	0.72	0.84
11	A'	942	902	64.11	6.64	0.08	0.15
12	A'	685	656	13.83	0.78	0.75	0.86
13	A'	289	277	7.04	3.42	0.32	0.49
14	A"	1044	1000	1.08	5.77	0.75	0.86
15	A"	1031	987	43.01	0.22	0.75	0.86
16	A"	1017	974	9.37	0.18	0.75	0.86
17	A"	560	537	11.30	0.73	0.75	0.86
18	A"	148	142	6.80	0.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13519.7 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 12942.4 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.76481	0.20728	0.16308

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.295
C2	0.000	0.896
C3	1.331	0.779
O4	-0.495	-1.441
H5	-1.982	-0.078
H6	-0.485	1.875
H7	1.981	1.654
H8	1.796	-0.208

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4866	2.4664	1.2111	1.1139	2.2073	3.4693	2.6862
C2	1.4866		1.3363	2.3888	2.2084	1.0920	2.1210	2.1082
C3	2.4664	1.3363		2.8746	3.4220	2.1209	1.0897	1.0910
O4	1.2111	2.3888	2.8746		2.0159	3.3154	3.9634	2.6017
H5	1.1139	2.2084	3.4220	2.0159		2.4609	4.3248	3.7796
H6	2.2073	1.0920	2.1209	3.3154	2.4609		2.4757	3.0886
H7	3.4693	2.1210	1.0897	3.9634	4.3248	2.4757		1.8711
H8	2.6862	2.1082	1.0910	2.6017	3.7796	3.0886	1.8711

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.697	C1	C2	H6	116.917
C2	C1	O4	124.311	C2	C1	H5	115.510
C2	C3	H7	121.581	C2	C3	H8	120.235
C3	C2	H6	121.386	O4	C1	H5	120.179
H7	C3	H8	118.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.572
2	C	0.960
3	C	0.441
4	O	-0.477
5	H	-0.197
6	H	-0.548
7	H	-0.366
8	H	-0.385

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

	x	y	z	Total
	0.194	2.811	0.000	2.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.063	-0.677	0.000
y	-0.677	-26.572	0.000
z	0.000	0.000	-25.055

Traceless
	x	y	z
x	5.750	-0.677	0.000
y	-0.677	-4.013	0.000
z	0.000	0.000	-1.737

Polar
3z²-r²	-3.474
x²-y²	6.508
xy	-0.677
xz	0.000
yz	0.000

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

	x	y	z
x	7.840	0.593	0.000
y	0.593	6.604	0.000
z	0.000	0.000	4.214

<r²> (average value of r²) Å²

<r²>	75.460
(<r²>)^1/2	8.687

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)