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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-191.688357
Energy at 298.15K
HF Energy	-191.688357
Nuclear repulsion energy	102.135126

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 PBEPBEultrafine/cc-pVDZ

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'	3174	3156	4.36	74.03	0.55	0.71
2	A'	3113	3095	2.52	122.19	0.30	0.47
3	A'	3068	3050	4.96	80.92	0.10	0.19
4	A'	2765	2749	122.19	116.22	0.29	0.44
5	A'	1736	1726	192.09	49.67	0.45	0.62
6	A'	1635	1625	2.58	26.21	0.20	0.33
7	A'	1382	1374	11.29	4.93	0.65	0.79
8	A'	1325	1317	6.04	20.97	0.47	0.64
9	A'	1238	1231	6.11	5.67	0.32	0.48
10	A'	1126	1120	28.20	9.28	0.58	0.74
11	A'	889	884	17.15	2.18	0.15	0.26
12	A'	555	552	5.50	6.13	0.34	0.51
13	A'	303	301	7.54	1.12	0.35	0.52
14	A"	1003	997	8.34	1.16	0.75	0.86
15	A"	983	977	8.00	4.70	0.75	0.86
16	A"	944	939	27.13	0.35	0.75	0.86
17	A"	592	589	6.64	2.85	0.75	0.86
18	A"	171	170	2.41	1.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13001.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12925.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
1.57070	0.15286	0.13930

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.153	-0.748
C2	0.000	0.723
C3	1.223	1.292
O4	-1.227	-1.332
H5	0.832	-1.310
H6	-0.929	1.315
H7	1.363	2.383
H8	2.131	0.666

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4781	2.4603	1.2234	1.1336	2.2040	3.4785	2.6859
C2	1.4781		1.3489	2.3936	2.1962	1.1021	2.1485	2.1318
C3	2.4603	1.3489		3.5905	2.6316	2.1521	1.0998	1.1032
O4	1.2234	2.3936	3.5905		2.0589	2.6641	4.5296	3.9081
H5	1.1336	2.1962	2.6316	2.0589		3.1610	3.7313	2.3653
H6	2.2040	1.1021	2.1521	2.6641	3.1610		2.5294	3.1284
H7	3.4785	2.1485	1.0998	4.5296	3.7313	2.5294		1.8806
H8	2.6859	2.1318	1.1032	3.9081	2.3653	3.1284	1.8806

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.913	C1	C2	H6	116.584
C2	C1	O4	124.487	C2	C1	H5	113.820
C2	C3	H7	122.337	C2	C3	H8	120.440
C3	C2	H6	122.503	O4	C1	H5	121.693
H7	C3	H8	117.222

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.146
2	C	-0.080
3	C	0.030
4	O	-0.176
5	H	-0.021
6	H	0.012
7	H	0.050
8	H	0.040

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

	x	y	z	Total
	2.103	1.950	0.000	2.868
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.105	-2.083	0.000
y	-2.083	-23.751	0.000
z	0.000	0.000	-24.545

Traceless
	x	y	z
x	0.043	-2.083	0.000
y	-2.083	0.574	0.000
z	0.000	0.000	-0.617

Polar
3z²-r²	-1.234
x²-y²	-0.355
xy	-2.083
xz	0.000
yz	0.000

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

	x	y	z
x	7.098	1.609	0.000
y	1.609	6.715	0.000
z	0.000	0.000	2.395

<r²> (average value of r²) Å²

<r²>	84.467
(<r²>)^1/2	9.191

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-191.685843
Energy at 298.15K
HF Energy	-191.685843
Nuclear repulsion energy	103.735714

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 PBEPBEultrafine/cc-pVDZ

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'	3187	3168	1.46	62.87	0.64	0.78
2	A'	3101	3083	11.57	145.06	0.23	0.38
3	A'	3077	3059	5.03	59.50	0.14	0.24
4	A'	2802	2786	170.79	192.03	0.32	0.48
5	A'	1737	1727	89.39	10.44	0.62	0.76
6	A'	1623	1613	65.27	43.37	0.23	0.37
7	A'	1372	1364	20.56	10.51	0.65	0.79
8	A'	1352	1344	18.52	5.80	0.27	0.43
9	A'	1259	1251	3.10	16.08	0.44	0.61
10	A'	1025	1019	4.80	5.31	0.70	0.82
11	A'	919	913	53.68	5.53	0.20	0.34
12	A'	658	654	7.71	0.62	0.74	0.85
13	A'	278	276	6.62	3.20	0.44	0.61
14	A"	999	994	10.62	6.34	0.75	0.86
15	A"	990	985	13.19	2.22	0.75	0.86
16	A"	958	952	12.30	0.20	0.75	0.86
17	A"	541	538	6.65	6.52	0.75	0.86
18	A"	192	191	4.81	1.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13033.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12958.2 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.74526	0.20657	0.16174

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.894	-0.286
C2	0.000	0.905
C3	1.342	0.768
O4	-0.500	-1.445
H5	-1.999	-0.049
H6	-0.479	1.898
H7	2.018	1.635
H8	1.780	-0.243

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4889	2.4721	1.2247	1.1299	2.2225	3.4889	2.6749
C2	1.4889		1.3486	2.4025	2.2149	1.1027	2.1461	2.1177
C3	2.4721	1.3486		2.8797	3.4394	2.1428	1.0997	1.1017
O4	1.2247	2.4025	2.8797		2.0486	3.3430	3.9789	2.5781
H5	1.1299	2.2149	3.4394	2.0486		2.4696	4.3558	3.7843
H6	2.2225	1.1027	2.1428	3.3430	2.4696		2.5108	3.1121
H7	3.4889	2.1461	1.0997	3.9789	4.3558	2.5108		1.8930
H8	2.6749	2.1177	1.1017	2.5781	3.7843	3.1121	1.8930

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.120	C1	C2	H6	117.312
C2	C1	O4	124.301	C2	C1	H5	114.820
C2	C3	H7	122.134	C2	C3	H8	119.252
C3	C2	H6	121.568	O4	C1	H5	120.878
H7	C3	H8	118.614

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.154
2	C	-0.125
3	C	0.058
4	O	-0.172
5	H	-0.010
6	H	0.003
7	H	0.045
8	H	0.047

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

	x	y	z	Total
	0.329	2.373	0.000	2.395
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.649	-0.514	0.000
y	-0.514	-25.514	0.000
z	0.000	0.000	-24.522

Traceless
	x	y	z
x	4.369	-0.514	0.000
y	-0.514	-2.929	0.000
z	0.000	0.000	-1.440

Polar
3z²-r²	-2.881
x²-y²	4.865
xy	-0.514
xz	0.000
yz	0.000

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

	x	y	z
x	7.489	0.529	0.000
y	0.529	5.939	0.000
z	0.000	0.000	2.393

<r²> (average value of r²) Å²

<r²>	75.775
(<r²>)^1/2	8.705

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)