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 HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-191.772751
Energy at 298.15K
HF Energy	-191.772751
Nuclear repulsion energy	103.517337

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 HSEh1PBE/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'	3244	3118	3.78	65.06	0.51	0.68
2	A'	3193	3069	1.25	102.84	0.32	0.48
3	A'	3148	3025	4.59	80.81	0.11	0.19
4	A'	2893	2780	93.61	107.97	0.27	0.43
5	A'	1812	1742	244.35	64.35	0.42	0.59
6	A'	1695	1629	2.61	38.48	0.18	0.31
7	A'	1452	1396	13.43	5.57	0.62	0.77
8	A'	1388	1334	7.32	19.11	0.36	0.53
9	A'	1298	1247	4.24	7.51	0.22	0.35
10	A'	1177	1131	37.17	11.85	0.58	0.73
11	A'	925	889	19.68	1.19	0.06	0.11
12	A'	577	554	5.36	5.52	0.28	0.44
13	A'	319	306	9.88	1.08	0.39	0.56
14	A"	1043	1003	8.73	0.97	0.75	0.86
15	A"	1035	995	4.40	3.25	0.75	0.86
16	A"	1005	966	45.75	1.11	0.75	0.86
17	A"	617	593	10.16	1.48	0.75	0.86
18	A"	171	165	4.14	1.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13495.3 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 12970.4 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 HSEh1PBE/cc-pVTZ

A	B	C
1.60948	0.15683	0.14291

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.740
C2	0.000	0.719
C3	1.208	1.274
O4	-1.210	-1.315
H5	0.807	-1.302
H6	-0.912	1.306
H7	1.352	2.347
H8	2.100	0.655

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4667	2.4300	1.2045	1.1113	2.1821	3.4336	2.6490
C2	1.4667		1.3292	2.3670	2.1760	1.0842	2.1161	2.1007
C3	2.4300	1.3292		3.5427	2.6071	2.1198	1.0824	1.0854
O4	1.2045	2.3670	3.5427		2.0168	2.6379	4.4694	3.8521
H5	1.1113	2.1760	2.6071	2.0168		3.1230	3.6893	2.3461
H6	2.1821	1.0842	2.1198	2.6379	3.1230		2.4918	3.0809
H7	3.4336	2.1161	1.0824	4.4694	3.6893	2.4918		1.8491
H8	2.6490	2.1007	1.0854	3.8521	2.3461	3.0809	1.8491

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.629	C1	C2	H6	116.814
C2	C1	O4	124.485	C2	C1	H5	114.444
C2	C3	H7	122.344	C2	C3	H8	120.575
C3	C2	H6	122.557	O4	C1	H5	121.072
H7	C3	H8	117.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.153
2	C	-0.097
3	C	-0.236
4	O	-0.258
5	H	0.038
6	H	0.139
7	H	0.136
8	H	0.124

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

	x	y	z	Total
	2.450	2.100	0.000	3.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.362	-2.572	0.000
y	-2.572	-23.851	0.000
z	0.000	0.000	-24.829

Traceless
	x	y	z
x	-0.022	-2.572	0.000
y	-2.572	0.745	0.000
z	0.000	0.000	-0.723

Polar
3z²-r²	-1.446
x²-y²	-0.511
xy	-2.572
xz	0.000
yz	0.000

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

	x	y	z
x	7.242	1.685	0.000
y	1.685	6.727	0.000
z	0.000	0.000	3.214

<r²> (average value of r²) Å²

<r²>	82.834
(<r²>)^1/2	9.101

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-191.769316
Energy at 298.15K
HF Energy	-191.769316
Nuclear repulsion energy	105.046157

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 HSEh1PBE/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'	3255	3128	1.31	55.46	0.61	0.75
2	A'	3182	3058	9.54	124.85	0.25	0.40
3	A'	3157	3034	4.75	62.48	0.12	0.22
4	A'	2917	2804	139.46	172.89	0.29	0.46
5	A'	1816	1745	117.45	15.50	0.61	0.76
6	A'	1687	1621	67.58	52.95	0.18	0.30
7	A'	1435	1380	39.60	6.87	0.73	0.84
8	A'	1425	1369	8.34	8.63	0.19	0.32
9	A'	1315	1264	2.68	17.15	0.34	0.50
10	A'	1070	1029	4.60	4.07	0.71	0.83
11	A'	943	906	62.31	4.43	0.16	0.28
12	A'	685	659	11.69	0.74	0.72	0.84
13	A'	285	274	6.98	3.41	0.43	0.60
14	A"	1047	1006	1.57	6.80	0.75	0.86
15	A"	1032	992	36.26	0.12	0.75	0.86
16	A"	1020	980	12.68	0.35	0.75	0.86
17	A"	561	539	9.95	2.65	0.75	0.86
18	A"	156	150	6.46	0.28	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13494.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 12969.0 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 HSEh1PBE/cc-pVTZ

A	B	C
0.77273	0.20986	0.16504

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.883	-0.293
C2	0.000	0.893
C3	1.323	0.773
O4	-0.493	-1.433
H5	-1.969	-0.072
H6	-0.481	1.866
H7	1.977	1.636
H8	1.775	-0.212

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4783	2.4497	1.2048	1.1087	2.1952	3.4489	2.6591
C2	1.4783		1.3285	2.3776	2.1928	1.0848	2.1116	2.0912
C3	2.4497	1.3285		2.8572	3.3988	2.1090	1.0823	1.0840
O4	1.2048	2.3776	2.8572		2.0078	3.2983	3.9388	2.5758
H5	1.1087	2.1928	3.3988	2.0078		2.4427	4.2994	3.7470
H6	2.1952	1.0848	2.1090	3.2983	2.4427		2.4686	3.0671
H7	3.4489	2.1116	1.0823	3.9388	4.2994	2.4686		1.8586
H8	2.6591	2.0912	1.0840	2.5758	3.7470	3.0671	1.8586

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.477	C1	C2	H6	117.016
C2	C1	O4	124.468	C2	C1	H5	115.165
C2	C3	H7	121.980	C2	C3	H8	119.840
C3	C2	H6	121.507	O4	C1	H5	120.368
H7	C3	H8	118.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	-0.139
3	C	-0.210
4	O	-0.257
5	H	0.055
6	H	0.128
7	H	0.134
8	H	0.141

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

	x	y	z	Total
	0.238	2.668	0.000	2.679
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.176	-0.626	0.000
y	-0.626	-26.059	0.000
z	0.000	0.000	-24.806

Traceless
	x	y	z
x	5.257	-0.626	0.000
y	-0.626	-3.568	0.000
z	0.000	0.000	-1.689

Polar
3z²-r²	-3.378
x²-y²	5.884
xy	-0.626
xz	0.000
yz	0.000

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

	x	y	z
x	7.457	0.535	0.000
y	0.535	6.048	0.000
z	0.000	0.000	3.209

<r²> (average value of r²) Å²

<r²>	74.593
(<r²>)^1/2	8.637

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)