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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-191.996891
Energy at 298.15K
HF Energy	-191.996891
Nuclear repulsion energy	103.283812

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 B3LYP/Def2TZVPP

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'	3228	3107	4.50	65.59	0.53	0.69
2	A'	3174	3056	1.75	102.35	0.30	0.46
3	A'	3137	3019	5.23	83.21	0.11	0.20
4	A'	2880	2772	92.20	107.25	0.27	0.43
5	A'	1774	1708	252.71	71.65	0.40	0.57
6	A'	1680	1617	2.17	38.46	0.15	0.27
7	A'	1459	1405	11.29	6.82	0.50	0.66
8	A'	1394	1341	6.40	20.98	0.33	0.49
9	A'	1303	1254	2.56	9.98	0.21	0.34
10	A'	1173	1130	38.93	13.06	0.58	0.74
11	A'	925	890	22.38	1.20	0.02	0.03
12	A'	574	552	4.70	6.00	0.26	0.41
13	A'	323	311	10.17	1.17	0.32	0.49
14	A"	1039	1001	9.57	0.84	0.75	0.86
15	A"	1033	994	3.21	3.11	0.75	0.86
16	A"	1004	967	45.42	1.34	0.75	0.86
17	A"	615	592	9.97	1.03	0.75	0.86
18	A"	170	163	4.33	0.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13441.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12939.1 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 B3LYP/Def2TZVPP

A	B	C
1.61252	0.15574	0.14202

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.148	-0.746
C2	0.000	0.718
C3	1.204	1.287
O4	-1.208	-1.324
H5	0.809	-1.309
H6	-0.915	1.297
H7	1.334	2.361
H8	2.104	0.684

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4708	2.4412	1.2080	1.1098	2.1825	3.4417	2.6678
C2	1.4708		1.3317	2.3725	2.1818	1.0834	2.1163	2.1047
C3	2.4412	1.3317		3.5549	2.6260	2.1190	1.0812	1.0840
O4	1.2080	2.3725	3.5549		2.0170	2.6377	4.4767	3.8740
H5	1.1098	2.1818	2.6260	2.0170		3.1247	3.7069	2.3773
H6	2.1825	1.0834	2.1190	2.6377	3.1247		2.4879	3.0814
H7	3.4417	2.1163	1.0812	4.4767	3.7069	2.4879		1.8451
H8	2.6678	2.1047	1.0840	3.8740	2.3773	3.0814	1.8451

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.093	C1	C2	H6	116.581
C2	C1	O4	124.371	C2	C1	H5	114.722
C2	C3	H7	122.244	C2	C3	H8	120.870
C3	C2	H6	122.326	O4	C1	H5	120.908
H7	C3	H8	116.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.130
2	C	-0.092
3	C	-0.185
4	O	-0.268
5	H	0.056
6	H	0.126
7	H	0.124
8	H	0.109

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

	x	y	z	Total
	2.516	2.163	0.000	3.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.827	-2.694	0.000
y	-2.694	-24.271	0.000
z	0.000	0.000	-25.031

Traceless
	x	y	z
x	-0.176	-2.694	0.000
y	-2.694	0.658	0.000
z	0.000	0.000	-0.482

Polar
3z²-r²	-0.964
x²-y²	-0.556
xy	-2.694
xz	0.000
yz	0.000

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

	x	y	z
x	7.436	1.784	0.000
y	1.784	6.943	0.000
z	0.000	0.000	3.596

<r²> (average value of r²) Å²

<r²>	83.469
(<r²>)^1/2	9.136

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-191.993321
Energy at 298.15K
HF Energy	-191.993321
Nuclear repulsion energy	104.723009

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 B3LYP/Def2TZVPP

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'	3238	3117	1.73	54.45	0.63	0.77
2	A'	3162	3044	10.43	138.64	0.21	0.35
3	A'	3145	3028	5.79	53.83	0.16	0.27
4	A'	2900	2792	137.93	171.34	0.29	0.45
5	A'	1781	1715	114.19	15.62	0.65	0.79
6	A'	1666	1604	76.49	58.98	0.17	0.28
7	A'	1441	1387	44.81	8.19	0.54	0.70
8	A'	1431	1377	0.83	9.79	0.21	0.34
9	A'	1320	1270	2.93	18.66	0.31	0.48
10	A'	1078	1037	4.63	4.13	0.67	0.80
11	A'	929	894	63.88	5.51	0.13	0.23
12	A'	686	661	11.51	0.94	0.75	0.85
13	A'	286	275	6.86	3.68	0.42	0.59
14	A"	1043	1004	2.91	6.62	0.75	0.86
15	A"	1028	990	37.51	0.49	0.75	0.86
16	A"	1018	980	9.96	0.30	0.75	0.86
17	A"	559	538	9.92	1.80	0.75	0.86
18	A"	154	148	6.41	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13432.1 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12929.8 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 B3LYP/Def2TZVPP

A	B	C
0.77590	0.20690	0.16334

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.884	-0.298
C2	0.000	0.891
C3	1.327	0.789
O4	-0.496	-1.443
H5	-1.969	-0.077
H6	-0.489	1.859
H7	1.966	1.661
H8	1.799	-0.186

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4819	2.4636	1.2084	1.1076	2.1927	3.4581	2.6854
C2	1.4819		1.3312	2.3863	2.1941	1.0842	2.1111	2.0969
C3	2.4636	1.3312		2.8818	3.4079	2.1083	1.0812	1.0826
O4	1.2084	2.3863	2.8818		2.0087	3.3016	3.9619	2.6173
H5	1.1076	2.1941	3.4079	2.0087		2.4363	4.3015	3.7698
H6	2.1927	1.0842	2.1083	3.3016	2.4363		2.4630	3.0687
H7	3.4581	2.1111	1.0812	3.9619	4.3015	2.4630		1.8543
H8	2.6854	2.0969	1.0826	2.6173	3.7698	3.0687	1.8543

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.187	C1	C2	H6	116.560
C2	C1	O4	124.690	C2	C1	H5	115.079
C2	C3	H7	121.772	C2	C3	H8	120.275
C3	C2	H6	121.253	O4	C1	H5	120.231
H7	C3	H8	117.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.140
2	C	-0.127
3	C	-0.172
4	O	-0.277
5	H	0.067
6	H	0.114
7	H	0.125
8	H	0.130

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

	x	y	z	Total
	0.258	2.757	0.000	2.769
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.480	-0.634	0.000
y	-0.634	-26.609	0.000
z	0.000	0.000	-25.004

Traceless
	x	y	z
x	5.326	-0.634	0.000
y	-0.634	-3.867	0.000
z	0.000	0.000	-1.459

Polar
3z²-r²	-2.919
x²-y²	6.128
xy	-0.634
xz	0.000
yz	0.000

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

	x	y	z
x	7.636	0.583	0.000
y	0.583	6.268	0.000
z	0.000	0.000	3.583

<r²> (average value of r²) Å²

<r²>	75.393
(<r²>)^1/2	8.683

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)