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/6-311G**

	hartrees
Energy at 0K	-191.895212
Energy at 298.15K
HF Energy	-191.895212
Nuclear repulsion energy	103.311302

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/6-311G**

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'	3244	3103	5.91	65.20	0.54	0.70
2	A'	3196	3057	1.72	102.86	0.34	0.51
3	A'	3146	3009	6.20	71.28	0.13	0.23
4	A'	2895	2769	102.70	105.33	0.28	0.44
5	A'	1837	1758	252.29	60.37	0.43	0.60
6	A'	1711	1637	1.84	34.74	0.19	0.32
7	A'	1462	1398	13.71	6.05	0.61	0.75
8	A'	1398	1337	7.74	20.05	0.43	0.60
9	A'	1302	1245	3.56	7.29	0.26	0.42
10	A'	1174	1123	36.98	11.89	0.55	0.71
11	A'	927	886	24.20	0.90	0.06	0.11
12	A'	578	553	5.62	5.18	0.33	0.49
13	A'	327	313	10.56	0.90	0.39	0.56
14	A"	1046	1000	9.50	1.41	0.75	0.86
15	A"	1040	995	3.22	4.52	0.75	0.86
16	A"	1011	967	53.88	0.88	0.75	0.86
17	A"	615	588	11.87	2.53	0.75	0.86
18	A"	167	159	4.53	1.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13536.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 12948.0 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 wB97X-D/6-311G**

A	B	C
1.60174	0.15601	0.14216

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.748
C2	0.000	0.721
C3	1.205	1.283
O4	-1.208	-1.320
H5	0.809	-1.312
H6	-0.916	1.303
H7	1.339	2.359
H8	2.105	0.674

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4765	2.4419	1.2031	1.1124	2.1897	3.4454	2.6665
C2	1.4765		1.3298	2.3719	2.1875	1.0853	2.1158	2.1059
C3	2.4419	1.3298		3.5501	2.6250	2.1208	1.0837	1.0870
O4	1.2031	2.3719	3.5501		2.0176	2.6398	4.4750	3.8678
H5	1.1124	2.1875	2.6250	2.0176		3.1326	3.7085	2.3716
H6	2.1897	1.0853	2.1208	2.6398	3.1326		2.4897	3.0859
H7	3.4454	2.1158	1.0837	4.4750	3.7085	2.4897		1.8504
H8	2.6665	2.1059	1.0870	3.8678	2.3716	3.0859	1.8504

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.860	C1	C2	H6	116.633
C2	C1	O4	124.222	C2	C1	H5	114.605
C2	C3	H7	122.147	C2	C3	H8	120.901
C3	C2	H6	122.507	O4	C1	H5	121.174
H7	C3	H8	116.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.195
2	C	-0.200
3	C	-0.194
4	O	-0.294
5	H	0.074
6	H	0.139
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
	2.448	2.014	0.000	3.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.219	-2.665	0.000
y	-2.665	-23.801	0.000
z	0.000	0.000	-24.764

Traceless
	x	y	z
x	0.063	-2.665	0.000
y	-2.665	0.691	0.000
z	0.000	0.000	-0.754

Polar
3z²-r²	-1.509
x²-y²	-0.419
xy	-2.665
xz	0.000
yz	0.000

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

	x	y	z
x	6.980	1.673	0.000
y	1.673	6.233	0.000
z	0.000	0.000	2.627

<r²> (average value of r²) Å²

<r²>	83.140
(<r²>)^1/2	9.118

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-191.893110
Energy at 298.15K
HF Energy	-191.893110
Nuclear repulsion energy	104.927145

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/6-311G**

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'	3256	3114	2.30	55.22	0.63	0.78
2	A'	3185	3047	10.47	121.78	0.27	0.42
3	A'	3156	3019	5.98	53.92	0.15	0.27
4	A'	2927	2799	146.69	170.85	0.31	0.47
5	A'	1834	1754	127.65	13.42	0.61	0.76
6	A'	1702	1628	63.48	48.09	0.19	0.32
7	A'	1442	1379	38.45	8.16	0.74	0.85
8	A'	1432	1370	10.96	8.32	0.26	0.41
9	A'	1321	1264	2.57	16.31	0.38	0.55
10	A'	1078	1031	5.35	4.52	0.69	0.81
11	A'	937	897	66.02	3.80	0.18	0.31
12	A'	692	662	11.50	0.89	0.71	0.83
13	A'	296	283	7.29	3.44	0.46	0.63
14	A"	1053	1008	1.93	9.17	0.75	0.86
15	A"	1035	990	40.40	0.17	0.75	0.86
16	A"	1029	984	15.64	0.11	0.75	0.86
17	A"	570	546	11.85	3.83	0.75	0.86
18	A"	180	173	7.99	0.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13563.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 12973.0 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 wB97X-D/6-311G**

A	B	C
0.76816	0.20984	0.16481

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.295
C2	0.000	0.898
C3	1.323	0.771
O4	-0.490	-1.432
H5	-1.974	-0.077
H6	-0.479	1.873
H7	1.982	1.631
H8	1.771	-0.218

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4859	2.4532	1.2044	1.1092	2.2052	3.4551	2.6588
C2	1.4859		1.3295	2.3811	2.2014	1.0860	2.1136	2.0935
C3	2.4532	1.3295		2.8536	3.4045	2.1126	1.0837	1.0853
O4	1.2044	2.3811	2.8536		2.0094	3.3048	3.9368	2.5672
H5	1.1092	2.2014	3.4045	2.0094		2.4566	4.3092	3.7479
H6	2.2052	1.0860	2.1126	3.3048	2.4566		2.4733	3.0715
H7	3.4551	2.1136	1.0837	3.9368	4.3092	2.4733		1.8608
H8	2.6588	2.0935	1.0853	2.5672	3.7479	3.0715	1.8608

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.128	C1	C2	H6	117.209
C2	C1	O4	124.194	C2	C1	H5	115.292
C2	C3	H7	121.966	C2	C3	H8	119.868
C3	C2	H6	121.663	O4	C1	H5	120.515
H7	C3	H8	118.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.197
2	C	-0.249
3	C	-0.153
4	O	-0.292
5	H	0.083
6	H	0.126
7	H	0.137
8	H	0.151

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

	x	y	z	Total
	0.175	2.645	0.000	2.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.941	-0.627	0.000
y	-0.627	-25.996	0.000
z	0.000	0.000	-24.735

Traceless
	x	y	z
x	5.424	-0.627	0.000
y	-0.627	-3.658	0.000
z	0.000	0.000	-1.766

Polar
3z²-r²	-3.533
x²-y²	6.055
xy	-0.627
xz	0.000
yz	0.000

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

	x	y	z
x	7.132	0.411	0.000
y	0.411	5.614	0.000
z	0.000	0.000	2.612

<r²> (average value of r²) Å²

<r²>	74.605
(<r²>)^1/2	8.637

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)