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 B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-191.836698
Energy at 298.15K
HF Energy	-191.603930
Nuclear repulsion energy	103.231159

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 B2PLYP/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'	3258	3258	3.88	62.69	0.52	0.69
2	A'	3205	3205	1.14	98.12	0.29	0.45
3	A'	3161	3161	4.44	82.50	0.11	0.19
4	A'	2918	2918	88.83	105.54	0.26	0.42
5	A'	1754	1754	218.56	75.02	0.37	0.54
6	A'	1675	1675	3.04	25.07	0.12	0.22
7	A'	1466	1466	10.52	6.08	0.51	0.67
8	A'	1398	1398	5.34	21.59	0.31	0.47
9	A'	1307	1307	2.90	9.50	0.20	0.33
10	A'	1180	1180	38.12	13.02	0.58	0.74
11	A'	929	929	20.57	1.23	0.02	0.03
12	A'	573	573	4.31	5.85	0.26	0.41
13	A'	322	322	10.25	0.91	0.31	0.48
14	A"	1042	1042	13.39	0.60	0.75	0.86
15	A"	1029	1029	5.77	2.78	0.75	0.86
16	A"	1001	1001	38.95	1.67	0.75	0.86
17	A"	618	618	10.29	1.09	0.75	0.86
18	A"	168	168	4.32	0.78	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13501.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13501.9 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 B2PLYP/Def2TZVPP

A	B	C
1.60659	0.15577	0.14200

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.149	-0.742
C2	0.000	0.720
C3	1.211	1.280
O4	-1.214	-1.321
H5	0.804	-1.305
H6	-0.910	1.305
H7	1.349	2.351
H8	2.103	0.667

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4701	2.4374	1.2118	1.1069	2.1841	3.4372	2.6565
C2	1.4701		1.3341	2.3746	2.1787	1.0816	2.1166	2.1032
C3	2.4374	1.3341		3.5560	2.6169	2.1207	1.0796	1.0824
O4	1.2118	2.3746	3.5560		2.0185	2.6431	4.4778	3.8667
H5	1.1069	2.1787	2.6169	2.0185		3.1223	3.6962	2.3608
H6	2.1841	1.0816	2.1207	2.6431	3.1223		2.4894	3.0792
H7	3.4372	2.1166	1.0796	4.4778	3.6962	2.4894		1.8450
H8	2.6565	2.1032	1.0824	3.8667	2.3608	3.0792	1.8450

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.658	C1	C2	H6	116.909
C2	C1	O4	124.322	C2	C1	H5	114.705
C2	C3	H7	122.197	C2	C3	H8	120.648
C3	C2	H6	122.433	O4	C1	H5	120.973
H7	C3	H8	117.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.157
2	C	-0.102
3	C	-0.156
4	O	-0.281
5	H	0.050
6	H	0.119
7	H	0.113
8	H	0.099

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

	x	y	z	Total
	2.490	2.104	0.000	3.260
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.829	-2.679	-0.005
y	-2.679	-24.291	-0.006
z	-0.005	-0.006	-25.122

Traceless
	x	y	z
x	-0.122	-2.679	-0.005
y	-2.679	0.684	-0.006
z	-0.005	-0.006	-0.562

Polar
3z²-r²	-1.124
x²-y²	-0.538
xy	-2.679
xz	-0.005
yz	-0.006

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

	x	y	z
x	7.364	1.748	0.001
y	1.748	6.806	0.001
z	0.001	0.001	3.579

<r²> (average value of r²) Å²

<r²>	83.477
(<r²>)^1/2	9.137

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-191.833217
Energy at 298.15K
HF Energy	-191.600296
Nuclear repulsion energy	104.719363

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 B2PLYP/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'	3268	3268	1.37	52.06	0.61	0.76
2	A'	3193	3193	9.71	127.17	0.22	0.36
3	A'	3170	3170	4.47	60.83	0.13	0.24
4	A'	2944	2944	131.48	169.05	0.29	0.45
5	A'	1760	1760	90.56	12.94	0.65	0.79
6	A'	1665	1665	72.32	56.18	0.17	0.28
7	A'	1449	1449	42.74	7.91	0.50	0.67
8	A'	1436	1436	1.12	10.46	0.21	0.34
9	A'	1322	1322	2.53	17.41	0.31	0.47
10	A'	1078	1078	4.10	4.09	0.69	0.81
11	A'	937	937	61.81	5.05	0.13	0.22
12	A'	685	685	11.45	1.02	0.72	0.84
13	A'	286	286	6.84	3.43	0.42	0.59
14	A"	1040	1040	9.81	5.25	0.75	0.86
15	A"	1031	1031	27.62	1.09	0.75	0.86
16	A"	1013	1013	13.05	0.83	0.75	0.86
17	A"	562	562	10.47	1.73	0.75	0.86
18	A"	151	151	6.36	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13493.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13493.9 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 B2PLYP/Def2TZVPP

A	B	C
0.76941	0.20808	0.16378

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.292
C2	0.000	0.895
C3	1.328	0.778
O4	-0.495	-1.440
H5	-1.969	-0.073
H6	-0.480	1.865
H7	1.974	1.643
H8	1.785	-0.201

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4815	2.4598	1.2123	1.1042	2.1950	3.4538	2.6730
C2	1.4815		1.3335	2.3867	2.1938	1.0823	2.1114	2.0950
C3	2.4598	1.3335		2.8716	3.4052	2.1098	1.0796	1.0811
O4	1.2123	2.3867	2.8716		2.0093	3.3047	3.9503	2.5952
H5	1.1042	2.1938	3.4052	2.0093		2.4438	4.3004	3.7560
H6	2.1950	1.0823	2.1098	3.3047	2.4438		2.4644	3.0662
H7	3.4538	2.1114	1.0796	3.9503	4.3004	2.4644		1.8545
H8	2.6730	2.0950	1.0811	2.5952	3.7560	3.0662	1.8545

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.727	C1	C2	H6	116.921
C2	C1	O4	124.450	C2	C1	H5	115.313
C2	C3	H7	121.732	C2	C3	H8	120.016
C3	C2	H6	121.353	O4	C1	H5	120.237
H7	C3	H8	118.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.167
2	C	-0.134
3	C	-0.147
4	O	-0.290
5	H	0.062
6	H	0.107
7	H	0.115
8	H	0.120

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

	x	y	z	Total
	0.201	2.701	0.000	2.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.510	-0.676	-0.003
y	-0.676	-26.576	-0.006
z	-0.003	-0.006	-25.096

Traceless
	x	y	z
x	5.326	-0.676	-0.003
y	-0.676	-3.773	-0.006
z	-0.003	-0.006	-1.553

Polar
3z²-r²	-3.106
x²-y²	6.066
xy	-0.676
xz	-0.003
yz	-0.006

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

	x	y	z
x	7.501	0.530	0.000
y	0.530	6.194	0.001
z	0.000	0.001	3.568

<r²> (average value of r²) Å²

<r²>	75.243
(<r²>)^1/2	8.674

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP/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: B2PLYP/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)