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-pVTZ

	hartrees
Energy at 0K	-191.993703
Energy at 298.15K
HF Energy	-191.993703
Nuclear repulsion energy	103.130723

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-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	3107	5.74	70.50	0.49	0.66
2	A'	3170	3060	1.66	105.27	0.29	0.45
3	A'	3127	3018	6.28	88.44	0.08	0.15
4	A'	2875	2774	92.87	116.70	0.28	0.43
5	A'	1750	1689	256.69	87.29	0.37	0.54
6	A'	1669	1611	2.09	42.23	0.11	0.20
7	A'	1458	1408	10.55	8.19	0.41	0.59
8	A'	1386	1337	5.27	21.72	0.28	0.43
9	A'	1302	1257	2.34	11.37	0.15	0.26
10	A'	1172	1131	39.70	12.69	0.61	0.76
11	A'	918	886	19.41	1.73	0.00	0.01
12	A'	566	546	4.39	6.45	0.17	0.29
13	A'	306	295	9.89	1.35	0.32	0.48
14	A"	1039	1003	17.39	0.14	0.75	0.86
15	A"	1023	987	2.10	1.99	0.75	0.86
16	A"	1002	967	36.15	2.53	0.75	0.86
17	A"	612	591	9.87	0.61	0.75	0.86
18	A"	168	162	4.02	0.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13380.1 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 12914.5 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 TPSSh/aug-cc-pVTZ

A	B	C
1.60146	0.15562	0.14184

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

Geometric Data calculated at TPSSh/aug-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	2.4361	1.2135	1.1107	2.1871	3.4405	2.6560
C2	1.4697		1.3347	2.3769	2.1812	1.0845	2.1218	2.1068
C3	2.4361	1.3347		3.5576	2.6157	2.1241	1.0829	1.0857
O4	1.2135	2.3769	3.5576		2.0220	2.6485	4.4848	3.8681
H5	1.1107	2.1812	2.6157	2.0220		3.1286	3.6984	2.3571
H6	2.1871	1.0845	2.1241	2.6485	3.1286		2.4969	3.0859
H7	3.4405	2.1218	1.0829	4.4848	3.6984	2.4969		1.8485
H8	2.6560	2.1068	1.0857	3.8681	2.3571	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	120.534	C1	C2	H6	116.997
C2	C1	O4	124.441	C2	C1	H5	114.701
C2	C3	H7	122.383	C2	C3	H8	120.667
C3	C2	H6	122.468	O4	C1	H5	120.859
H7	C3	H8	116.950

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.245
2	C	-0.022
3	C	-0.548
4	O	-0.621
5	H	0.302
6	H	0.242
7	H	0.274
8	H	0.128

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

	x	y	z	Total
	2.553	2.202	0.000	3.372
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	7.812	1.768	0.000
y	1.768	7.433	0.000
z	0.000	0.000	4.189

<r²> (average value of r²) Å²

<r²>	83.468
(<r²>)^1/2	9.136

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.990040
Energy at 298.15K
HF Energy	-191.990040
Nuclear repulsion energy	104.596801

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-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	3117	2.44	57.52	0.61	0.76
2	A'	3155	3045	11.46	147.06	0.20	0.33
3	A'	3136	3027	6.92	57.20	0.13	0.23
4	A'	2898	2797	139.20	188.41	0.29	0.45
5	A'	1759	1698	106.39	16.97	0.68	0.81
6	A'	1654	1597	80.69	71.57	0.15	0.26
7	A'	1442	1392	42.93	8.74	0.41	0.58
8	A'	1425	1375	1.59	9.26	0.13	0.23
9	A'	1317	1271	2.74	22.15	0.25	0.40
10	A'	1069	1032	4.61	3.70	0.66	0.80
11	A'	928	896	60.64	7.06	0.07	0.12
12	A'	675	651	11.63	0.62	0.74	0.85
13	A'	274	265	6.78	3.60	0.31	0.47
14	A"	1036	1000	15.09	2.33	0.75	0.86
15	A"	1028	992	26.50	2.18	0.75	0.86
16	A"	1015	980	6.03	0.84	0.75	0.86
17	A"	553	534	9.77	0.94	0.75	0.86
18	A"	151	146	6.24	0.30	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13372.5 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 12907.2 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-pVTZ

A	B	C
0.76834	0.20757	0.16342

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

Geometric Data calculated at TPSSh/aug-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	1.1082	2.1956	3.4588	2.6797
C2	1.4810		1.3341	2.3881	2.1971	1.0855	2.1158	2.0996
C3	2.4615	1.3341		2.8757	3.4104	2.1130	1.0828	1.0842
O4	1.2139	2.3881	2.8757		2.0132	3.3079	3.9577	2.6031
H5	1.1082	2.1971	3.4104	2.0132		2.4450	4.3083	3.7666
H6	2.1956	1.0855	2.1130	3.3079	2.4450		2.4700	3.0735
H7	3.4588	2.1158	1.0828	3.9577	4.3083	2.4700		1.8576
H8	2.6797	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	121.863	C1	C2	H6	116.790
C2	C1	O4	124.493	C2	C1	H5	115.357
C2	C3	H7	121.840	C2	C3	H8	120.153
C3	C2	H6	121.347	O4	C1	H5	120.151
H7	C3	H8	118.007

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.202
2	C	0.031
3	C	-0.477
4	O	-0.661
5	H	0.337
6	H	0.147
7	H	0.260
8	H	0.161

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

	x	y	z	Total
	0.283	2.752	0.000	2.767
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	7.957	0.671	0.000
y	0.671	6.779	0.000
z	0.000	0.000	4.174

<r²> (average value of r²) Å²

<r²>	75.301
(<r²>)^1/2	8.678

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)