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 TPSSh/aug-cc-pVQZ

	hartrees
Energy at 0K	-192.006835
Energy at 298.15K
HF Energy	-192.006835
Nuclear repulsion energy	103.185421

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 TPSSh/aug-cc-pVQZ

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'	3218	3218	5.93	69.86	0.50	0.67
2	A'	3169	3169	1.80	103.87	0.29	0.45
3	A'	3126	3126	6.52	89.55	0.08	0.15
4	A'	2872	2872	93.77	116.63	0.27	0.43
5	A'	1751	1751	257.27	85.74	0.37	0.54
6	A'	1669	1669	2.09	42.35	0.11	0.20
7	A'	1460	1460	10.32	8.02	0.41	0.58
8	A'	1388	1388	5.27	21.83	0.28	0.44
9	A'	1304	1304	2.22	11.63	0.15	0.26
10	A'	1173	1173	39.96	12.66	0.62	0.76
11	A'	919	919	19.63	1.72	0.00	0.01
12	A'	567	567	4.32	6.47	0.17	0.29
13	A'	308	308	9.89	1.34	0.32	0.48
14	A"	1041	1041	17.37	0.15	0.75	0.86
15	A"	1024	1024	1.05	1.98	0.75	0.86
16	A"	1003	1003	36.69	2.51	0.75	0.86
17	A"	612	612	9.80	0.60	0.75	0.86
18	A"	168	168	4.01	0.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13385.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13385.3 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 TPSSh/aug-cc-pVQZ

A	B	C
1.60261	0.15577	0.14197

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

Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.741
C2	0.000	0.721
C3	1.213	1.277
O4	-1.216	-1.320
H5	0.805	-1.306
H6	-0.910	1.310
H7	1.359	2.349
H8	2.105	0.660

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4697	2.4358	1.2120	1.1102	2.1865	3.4397	2.6556
C2	1.4697		1.3343	2.3755	2.1807	1.0839	2.1211	2.1059
C3	2.4358	1.3343		3.5557	2.6151	2.1232	1.0822	1.0851
O4	1.2120	2.3755	3.5557		2.0207	2.6470	4.4826	3.8661
H5	1.1102	2.1807	2.6151	2.0207		3.1275	3.6971	2.3568
H6	2.1865	1.0839	2.1232	2.6470	3.1275		2.4960	3.0844
H7	3.4397	2.1211	1.0822	4.4826	3.6971	2.4960		1.8472
H8	2.6556	2.1059	1.0851	3.8661	2.3568	3.0844	1.8472

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.538	C1	C2	H6	116.995
C2	C1	O4	124.424	C2	C1	H5	114.684
C2	C3	H7	122.400	C2	C3	H8	120.675
C3	C2	H6	122.467	O4	C1	H5	120.892
H7	C3	H8	116.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	-0.619
3	C	-1.085
4	O	-0.429
5	H	0.583
6	H	0.743
7	H	0.505
8	H	0.505

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

	x	y	z	Total
	2.548	2.196	0.000	3.364
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.802	1.756	0.000
y	1.756	7.429	0.000
z	0.000	0.000	4.209

<r²> (average value of r²) Å²

<r²>	83.397
(<r²>)^1/2	9.132

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVQZ

	hartrees
Energy at 0K	-192.003163
Energy at 298.15K
HF Energy	-192.003163
Nuclear repulsion energy	104.651688

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 TPSSh/aug-cc-pVQZ

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'	3229	3229	2.52	56.95	0.61	0.76
2	A'	3153	3153	11.66	146.45	0.20	0.33
3	A'	3136	3136	7.25	57.49	0.13	0.23
4	A'	2895	2895	140.82	188.79	0.29	0.45
5	A'	1760	1760	107.66	16.88	0.67	0.80
6	A'	1654	1654	79.55	70.94	0.15	0.26
7	A'	1444	1444	42.78	8.79	0.41	0.58
8	A'	1427	1427	1.54	9.20	0.13	0.23
9	A'	1319	1319	2.81	22.46	0.25	0.40
10	A'	1071	1071	4.50	3.64	0.66	0.80
11	A'	928	928	60.91	7.10	0.07	0.12
12	A'	676	676	11.63	0.61	0.74	0.85
13	A'	275	275	6.76	3.58	0.31	0.47
14	A"	1036	1036	19.20	1.91	0.75	0.86
15	A"	1029	1029	20.76	2.68	0.75	0.86
16	A"	1017	1017	7.30	0.84	0.75	0.86
17	A"	553	553	9.76	0.91	0.75	0.86
18	A"	151	151	6.19	0.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13375.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13375.3 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 TPSSh/aug-cc-pVQZ

A	B	C
0.76934	0.20772	0.16356

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

Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.293
C2	0.000	0.894
C3	1.329	0.780
O4	-0.496	-1.441
H5	-1.972	-0.074
H6	-0.483	1.865
H7	1.976	1.647
H8	1.792	-0.200

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4811	2.4611	1.2123	1.1078	2.1953	3.4579	2.6792
C2	1.4811		1.3336	2.3868	2.1965	1.0849	2.1149	2.0988
C3	2.4611	1.3336		2.8745	3.4094	2.1121	1.0822	1.0835
O4	1.2123	2.3868	2.8745		2.0119	3.3059	3.9558	2.6026
H5	1.1078	2.1965	3.4094	2.0119		2.4443	4.3069	3.7656
H6	2.1953	1.0849	2.1121	3.3059	2.4443		2.4692	3.0721
H7	3.4579	2.1149	1.0822	3.9558	4.3069	2.4692		1.8561
H8	2.6792	2.0988	1.0835	2.6026	3.7656	3.0721	1.8561

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.856	C1	C2	H6	116.793
C2	C1	O4	124.485	C2	C1	H5	115.329
C2	C3	H7	121.853	C2	C3	H8	120.173
C3	C2	H6	121.351	O4	C1	H5	120.186
H7	C3	H8	117.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.275
2	C	-0.531
3	C	-1.058
4	O	-0.422
5	H	0.557
6	H	0.676
7	H	0.497
8	H	0.555

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

	x	y	z	Total
	0.282	2.744	0.000	2.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.953	0.670	0.000
y	0.670	6.773	0.000
z	0.000	0.000	4.191

<r²> (average value of r²) Å²

<r²>	75.244
(<r²>)^1/2	8.674

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: TPSSh/aug-cc-pVQZ

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: TPSSh/aug-cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)