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 PBE1PBE/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.758245
Energy at 298.15K
HF Energy	-191.758245
Nuclear repulsion energy	103.489766

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 PBE1PBE/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'	3244	3244	2.94	64.41	0.51	0.67
2	A'	3192	3192	0.88	101.29	0.28	0.43
3	A'	3147	3147	4.11	84.33	0.08	0.14
4	A'	2900	2900	83.64	110.10	0.26	0.42
5	A'	1806	1806	272.97	84.63	0.37	0.55
6	A'	1694	1694	2.50	51.45	0.12	0.22
7	A'	1451	1451	14.06	6.04	0.47	0.64
8	A'	1385	1385	6.66	19.99	0.29	0.45
9	A'	1297	1297	3.74	9.49	0.14	0.25
10	A'	1177	1177	38.38	12.11	0.61	0.76
11	A'	924	924	18.86	1.61	0.00	0.00
12	A'	575	575	4.91	6.03	0.16	0.27
13	A'	318	318	10.12	1.23	0.31	0.47
14	A"	1040	1040	9.65	0.42	0.75	0.86
15	A"	1033	1033	4.01	2.02	0.75	0.86
16	A"	1005	1005	44.19	2.23	0.75	0.86
17	A"	616	616	10.75	0.63	0.75	0.86
18	A"	169	169	4.33	0.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13486.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13486.4 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 PBE1PBE/daug-cc-pVTZ

A	B	C
1.60616	0.15684	0.14289

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

Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.739
C2	0.000	0.720
C3	1.210	1.272
O4	-1.212	-1.314
H5	0.804	-1.304
H6	-0.911	1.309
H7	1.356	2.345
H8	2.100	0.651

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4669	2.4288	1.2054	1.1109	2.1839	3.4328	2.6469
C2	1.4669		1.3297	2.3677	2.1779	1.0845	2.1162	2.1014
C3	2.4288	1.3297		3.5428	2.6079	2.1207	1.0828	1.0857
O4	1.2054	2.3677	3.5428		2.0157	2.6405	4.4700	3.8511
H5	1.1109	2.1779	2.6079	2.0157		3.1255	3.6904	2.3458
H6	2.1839	1.0845	2.1207	2.6405	3.1255		2.4919	3.0820
H7	3.4328	2.1162	1.0828	4.4700	3.6904	2.4919		1.8503
H8	2.6469	2.1014	1.0857	3.8511	2.3458	3.0820	1.8503

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.490	C1	C2	H6	116.938
C2	C1	O4	124.469	C2	C1	H5	114.617
C2	C3	H7	122.281	C2	C3	H8	120.582
C3	C2	H6	122.572	O4	C1	H5	120.913
H7	C3	H8	117.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.250
2	C	-0.204
3	C	-1.262
4	O	-0.938
5	H	0.666
6	H	0.514
7	H	0.466
8	H	0.507

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

	x	y	z	Total
	2.568	2.185	0.000	3.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.656	-2.695	0.000
y	-2.695	-23.999	0.000
z	0.000	0.000	-25.011

Traceless
	x	y	z
x	-0.151	-2.695	0.000
y	-2.695	0.835	0.000
z	0.000	0.000	-0.684

Polar
3z²-r²	-1.368
x²-y²	-0.658
xy	-2.695
xz	0.000
yz	0.000

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

	x	y	z
x	7.707	1.703	0.000
y	1.703	7.266	0.000
z	0.000	0.000	4.195

<r²> (average value of r²) Å²

<r²>	82.975
(<r²>)^1/2	9.109

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.754468
Energy at 298.15K
HF Energy	-191.754468
Nuclear repulsion energy	104.981639

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 PBE1PBE/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'	3254	3254	0.86	54.13	0.60	0.75
2	A'	3181	3181	8.66	128.97	0.21	0.35
3	A'	3156	3156	4.38	63.93	0.10	0.18
4	A'	2921	2921	128.68	176.77	0.28	0.44
5	A'	1810	1810	130.23	21.34	0.59	0.74
6	A'	1686	1686	68.19	70.85	0.13	0.23
7	A'	1433	1433	43.86	5.72	0.74	0.85
8	A'	1422	1422	3.99	9.81	0.10	0.19
9	A'	1312	1312	2.45	21.19	0.26	0.41
10	A'	1068	1068	4.37	3.28	0.68	0.81
11	A'	942	942	62.22	6.40	0.07	0.12
12	A'	683	683	12.51	0.56	0.75	0.86
13	A'	282	282	6.93	3.43	0.30	0.46
14	A"	1044	1044	1.36	4.30	0.75	0.86
15	A"	1030	1030	38.40	0.25	0.75	0.86
16	A"	1021	1021	10.30	0.93	0.75	0.86
17	A"	558	558	10.49	0.81	0.75	0.86
18	A"	143	143	6.45	0.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13473.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13473.1 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 PBE1PBE/daug-cc-pVTZ

A	B	C
0.77355	0.20926	0.16471

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

Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.883	-0.294
C2	0.000	0.892
C3	1.324	0.776
O4	-0.494	-1.435
H5	-1.969	-0.074
H6	-0.483	1.864
H7	1.973	1.643
H8	1.782	-0.207

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4784	2.4522	1.2056	1.1086	2.1944	3.4502	2.6661
C2	1.4784		1.3290	2.3789	2.1936	1.0851	2.1108	2.0936
C3	2.4522	1.3290		2.8622	3.4012	2.1091	1.0826	1.0843
O4	1.2056	2.3789	2.8622		2.0072	3.2988	3.9440	2.5861
H5	1.1086	2.1936	3.4012	2.0072		2.4424	4.2998	3.7537
H6	2.1944	1.0851	2.1091	3.2988	2.4424		2.4660	3.0689
H7	3.4502	2.1108	1.0826	3.9440	4.2998	2.4660		1.8591
H8	2.6661	2.0936	1.0843	2.5861	3.7537	3.0689	1.8591

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.643	C1	C2	H6	116.912
C2	C1	O4	124.524	C2	C1	H5	115.236
C2	C3	H7	121.823	C2	C3	H8	120.009
C3	C2	H6	121.446	O4	C1	H5	120.240
H7	C3	H8	118.168

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.321
2	C	-0.251
3	C	-1.124
4	O	-1.103
5	H	0.886
6	H	0.471
7	H	0.496
8	H	0.304

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

	x	y	z	Total
	0.249	2.751	0.000	2.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.240	-0.650	0.000
y	-0.650	-26.418	0.000
z	0.000	0.000	-24.982

Traceless
	x	y	z
x	5.460	-0.650	0.000
y	-0.650	-3.807	0.000
z	0.000	0.000	-1.652

Polar
3z²-r²	-3.305
x²-y²	6.178
xy	-0.650
xz	0.000
yz	0.000

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

	x	y	z
x	7.826	0.619	0.000
y	0.619	6.629	0.000
z	0.000	0.000	4.175

<r²> (average value of r²) Å²

<r²>	74.834
(<r²>)^1/2	8.651

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBE1PBE/daug-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: PBE1PBE/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)