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/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.993968
Energy at 298.15K
HF Energy	-191.993968
Nuclear repulsion energy	103.130064

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/daug-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'	3219	3219	5.70	70.12	0.50	0.66
2	A'	3169	3169	1.67	105.09	0.29	0.45
3	A'	3127	3127	6.25	88.53	0.08	0.15
4	A'	2874	2874	92.92	116.84	0.28	0.43
5	A'	1750	1750	256.10	87.51	0.37	0.54
6	A'	1669	1669	2.10	42.39	0.11	0.20
7	A'	1458	1458	10.60	8.29	0.41	0.58
8	A'	1385	1385	5.20	21.68	0.28	0.44
9	A'	1302	1302	2.32	11.42	0.15	0.25
10	A'	1172	1172	39.58	12.63	0.61	0.76
11	A'	918	918	19.40	1.72	0.00	0.01
12	A'	566	566	4.36	6.46	0.17	0.28
13	A'	306	306	9.88	1.35	0.32	0.48
14	A"	1040	1040	17.72	0.15	0.75	0.86
15	A"	1023	1023	1.44	1.97	0.75	0.86
16	A"	1002	1002	36.23	2.52	0.75	0.86
17	A"	612	612	9.86	0.60	0.75	0.86
18	A"	169	169	4.01	0.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13380.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13380.3 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/daug-cc-pVTZ

A	B	C
1.60124	0.15563	0.14184

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

Geometric Data calculated at TPSSh/daug-cc-pVTZ

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	1.278
O4	-1.217	-1.321
H5	0.805	-1.306
H6	-0.911	1.310
H7	1.359	2.351
H8	2.106	0.660

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4697	2.4360	1.2135	1.1107	2.1872	3.4404	2.6558
C2	1.4697		1.3347	2.3770	2.1813	1.0845	2.1218	2.1068
C3	2.4360	1.3347		3.5575	2.6155	2.1241	1.0829	1.0857
O4	1.2135	2.3770	3.5575		2.0221	2.6488	4.4848	3.8680
H5	1.1107	2.1813	2.6155	2.0221		3.1288	3.6982	2.3568
H6	2.1872	1.0845	2.1241	2.6488	3.1288		2.4968	3.0859
H7	3.4404	2.1218	1.0829	4.4848	3.6982	2.4968		1.8485
H8	2.6558	2.1068	1.0857	3.8680	2.3568	3.0859	1.8485

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.523	C1	C2	H6	117.010
C2	C1	O4	124.444	C2	C1	H5	114.700
C2	C3	H7	122.379	C2	C3	H8	120.669
C3	C2	H6	122.467	O4	C1	H5	120.856
H7	C3	H8	116.951

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.753
2	C	-0.025
3	C	-0.803
4	O	-1.126
5	H	0.472
6	H	0.192
7	H	0.218
8	H	0.320

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

	x	y	z	Total
	2.551	2.201	0.000	3.369
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	7.819	1.758	0.000
y	1.758	7.448	0.000
z	0.000	0.000	4.214

<r²> (average value of r²) Å²

<r²>	83.465
(<r²>)^1/2	9.136

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at TPSSh/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.990295
Energy at 298.15K
HF Energy	-191.990295
Nuclear repulsion energy	104.594661

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/daug-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'	3230	3230	2.42	57.37	0.61	0.76
2	A'	3155	3155	11.47	146.78	0.20	0.33
3	A'	3136	3136	6.91	57.19	0.13	0.23
4	A'	2897	2897	139.51	189.02	0.29	0.45
5	A'	1759	1759	106.09	16.92	0.67	0.80
6	A'	1654	1654	80.39	72.10	0.15	0.26
7	A'	1442	1442	42.87	8.92	0.40	0.57
8	A'	1424	1424	1.67	9.23	0.13	0.24
9	A'	1317	1317	2.74	22.31	0.25	0.40
10	A'	1069	1069	4.59	3.67	0.66	0.79
11	A'	928	928	60.60	7.06	0.06	0.12
12	A'	674	674	11.59	0.60	0.74	0.85
13	A'	274	274	6.78	3.59	0.30	0.47
14	A"	1036	1036	20.02	1.84	0.75	0.86
15	A"	1028	1028	20.42	2.75	0.75	0.86
16	A"	1015	1015	7.05	0.86	0.75	0.86
17	A"	554	554	9.82	0.92	0.75	0.86
18	A"	153	153	6.20	0.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13371.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13371.3 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/daug-cc-pVTZ

A	B	C
0.76831	0.20757	0.16342

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

Geometric Data calculated at TPSSh/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.292
C2	0.000	0.894
C3	1.329	0.780
O4	-0.496	-1.442
H5	-1.973	-0.073
H6	-0.483	1.866
H7	1.977	1.648
H8	1.792	-0.200

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4810	2.4615	1.2139	1.1083	2.1957	3.4588	2.6796
C2	1.4810		1.3341	2.3882	2.1972	1.0855	2.1158	2.0996
C3	2.4615	1.3341		2.8758	3.4105	2.1130	1.0828	1.0842
O4	1.2139	2.3882	2.8758		2.0133	3.3080	3.9578	2.6031
H5	1.1083	2.1972	3.4105	2.0133		2.4452	4.3085	3.7666
H6	2.1957	1.0855	2.1130	3.3080	2.4452		2.4701	3.0735
H7	3.4588	2.1158	1.0828	3.9578	4.3085	2.4701		1.8576
H8	2.6796	2.0996	1.0842	2.6031	3.7666	3.0735	1.8576

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.860	C1	C2	H6	116.793
C2	C1	O4	124.494	C2	C1	H5	115.357
C2	C3	H7	121.843	C2	C3	H8	120.150
C3	C2	H6	121.347	O4	C1	H5	120.149
H7	C3	H8	118.007

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.837
2	C	-0.141
3	C	-0.654
4	O	-1.259
5	H	0.650
6	H	0.255
7	H	0.225
8	H	0.087

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

	x	y	z	Total
	0.284	2.750	0.000	2.764
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	7.967	0.673	0.000
y	0.673	6.791	0.000
z	0.000	0.000	4.195

<r²> (average value of r²) Å²

<r²>	75.302
(<r²>)^1/2	8.678

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: TPSSh/daug-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: TPSSh/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)