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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-191.926700
Energy at 298.15K
HF Energy	-191.926700
Nuclear repulsion energy	102.477558

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3134	7.26
2	A'	3089	3080	3.25
3	A'	3056	3047	7.40
4	A'	2762	2754	115.14
5	A'	1691	1686	205.44
6	A'	1618	1613	2.34
7	A'	1420	1416	9.26
8	A'	1354	1350	5.65
9	A'	1269	1265	2.55
10	A'	1136	1133	35.84
11	A'	897	894	23.08
12	A'	557	555	3.98
13	A'	314	313	8.78
14	A"	1010	1007	13.66
15	A"	993	990	2.12
16	A"	965	962	35.99
17	A"	596	594	8.19
18	A"	167	166	3.49

Unscaled Zero Point Vibrational Energy (zpe) 13018.6 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 12979.5 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 BLYP/cc-pVTZ

A	B	C
1.59769	0.15315	0.13975

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.146	-0.750
C2	0.000	0.721
C3	1.209	1.303
O4	-1.216	-1.339
H5	0.823	-1.312
H6	-0.924	1.299
H7	1.334	2.383
H8	2.119	0.703

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4782	2.4599	1.2212	1.1194	2.1921	3.4655	2.6911
C2	1.4782		1.3416	2.3917	2.1923	1.0899	2.1318	2.1191
C3	2.4599	1.3416		3.5858	2.6427	2.1324	1.0875	1.0905
O4	1.2212	2.3917	3.5858		2.0388	2.6542	4.5120	3.9103
H5	1.1194	2.1923	2.6427	2.0388		3.1409	3.7298	2.3953
H6	2.1921	1.0899	2.1324	2.6542	3.1409		2.5048	3.1007
H7	3.4655	2.1318	1.0875	4.5120	3.7298	2.5048		1.8546
H8	2.6911	2.1191	1.0905	3.9103	2.3953	3.1007	1.8546

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.393	C1	C2	H6	116.391
C2	C1	O4	124.482	C2	C1	H5	114.415
C2	C3	H7	122.365	C2	C3	H8	120.878
C3	C2	H6	122.216	O4	C1	H5	121.103
H7	C3	H8	116.757

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.139
2	C	-0.047
3	C	-0.215
4	O	-0.244
5	H	0.023
6	H	0.115
7	H	0.119
8	H	0.111

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

	x	y	z	Total
	2.342	2.114	0.000	3.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.850	-2.457	0.000
y	-2.457	-24.358	0.000
z	0.000	0.000	-24.992

Traceless
	x	y	z
x	-0.175	-2.457	0.000
y	-2.457	0.563	0.000
z	0.000	0.000	-0.388

Polar
3z²-r²	-0.777
x²-y²	-0.492
xy	-2.457
xz	0.000
yz	0.000

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

	x	y	z
x	7.500	1.740	0.000
y	1.740	7.209	0.000
z	0.000	0.000	3.246

<r²> (average value of r²) Å²

<r²>	84.573
(<r²>)^1/2	9.196

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-191.923365
Energy at 298.15K
HF Energy	-191.923365
Nuclear repulsion energy	103.859318

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 BLYP/cc-pVTZ

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'	3155	3146	3.57	61.30	0.63	0.77
2	A'	3077	3068	11.96	169.85	0.19	0.32
3	A'	3066	3057	9.95	39.89	0.27	0.42
4	A'	2791	2783	165.94	196.02	0.30	0.47
5	A'	1703	1698	80.10	10.85	0.73	0.84
6	A'	1597	1592	79.57	50.16	0.22	0.36
7	A'	1403	1399	39.91	8.68	0.50	0.66
8	A'	1389	1385	0.93	10.06	0.28	0.43
9	A'	1287	1283	3.46	17.95	0.34	0.51
10	A'	1050	1046	4.29	4.50	0.68	0.81
11	A'	896	894	60.82	5.34	0.17	0.29
12	A'	666	664	8.13	0.76	0.74	0.85
13	A'	278	277	6.45	3.77	0.43	0.60
14	A"	1005	1002	15.74	3.89	0.75	0.86
15	A"	997	994	13.59	2.86	0.75	0.86
16	A"	977	974	14.28	0.31	0.75	0.86
17	A"	538	537	7.99	3.53	0.75	0.86
18	A"	163	163	5.40	0.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13019.2 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 12980.1 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 BLYP/cc-pVTZ

A	B	C
0.76578	0.20302	0.16047

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.889	-0.300
C2	0.000	0.896
C3	1.338	0.800
O4	-0.502	-1.459
H5	-1.981	-0.070
H6	-0.496	1.867
H7	1.977	1.679
H8	1.818	-0.178

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4895	2.4833	1.2220	1.1163	2.2024	3.4829	2.7092
C2	1.4895		1.3413	2.4073	2.2036	1.0907	2.1269	2.1108
C3	2.4833	1.3413		2.9130	3.4308	2.1216	1.0873	1.0887
O4	1.2220	2.4073	2.9130		2.0295	3.3261	3.9991	2.6498
H5	1.1163	2.2036	3.4308	2.0295		2.4407	4.3273	3.8002
H6	2.2024	1.0907	2.1216	3.3261	2.4407		2.4799	3.0874
H7	3.4829	2.1269	1.0873	3.9991	4.3273	2.4799		1.8637
H8	2.7092	2.1108	1.0887	2.6498	3.8002	3.0874	1.8637

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.534	C1	C2	H6	116.347
C2	C1	O4	124.905	C2	C1	H5	114.721
C2	C3	H7	121.917	C2	C3	H8	120.244
C3	C2	H6	121.119	O4	C1	H5	120.374
H7	C3	H8	117.838

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.133
2	C	-0.082
3	C	-0.192
4	O	-0.242
5	H	0.037
6	H	0.104
7	H	0.116
8	H	0.126

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

	x	y	z	Total
	0.316	2.634	0.000	2.653
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.890	-0.563	0.000
y	-0.563	-26.477	0.000
z	0.000	0.000	-24.971

Traceless
	x	y	z
x	4.834	-0.563	0.000
y	-0.563	-3.546	0.000
z	0.000	0.000	-1.288

Polar
3z²-r²	-2.575
x²-y²	5.587
xy	-0.563
xz	0.000
yz	0.000

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

	x	y	z
x	7.858	0.648	0.000
y	0.648	6.444	0.000
z	0.000	0.000	3.241

<r²> (average value of r²) Å²

<r²>	76.495
(<r²>)^1/2	8.746

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)