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 BLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.877812
Energy at 298.15K
HF Energy	-191.877812
Nuclear repulsion energy	101.868264

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 BLYP/daug-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'	3158	3158	6.43	75.62	0.56	0.72
2	A'	3101	3101	2.71	114.24	0.27	0.43
3	A'	3061	3061	6.60	101.59	0.08	0.15
4	A'	2786	2786	104.31	136.19	0.29	0.45
5	A'	1671	1671	240.91	89.29	0.39	0.56
6	A'	1610	1610	2.15	38.92	0.11	0.20
7	A'	1406	1406	9.59	7.63	0.42	0.59
8	A'	1335	1335	5.08	21.25	0.31	0.48
9	A'	1258	1258	2.33	12.53	0.15	0.25
10	A'	1133	1133	36.40	11.26	0.64	0.78
11	A'	893	893	19.53	1.95	0.02	0.03
12	A'	552	552	3.94	7.77	0.17	0.29
13	A'	313	313	9.03	1.46	0.33	0.50
14	A"	1018	1018	5.10	0.82	0.75	0.86
15	A"	1001	1001	26.92	1.76	0.75	0.86
16	A"	991	991	21.77	2.09	0.75	0.86
17	A"	608	608	9.26	0.58	0.75	0.86
18	A"	171	171	3.85	0.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13033.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13033.4 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 BLYP/daug-cc-pVDZ

A	B	C
1.57451	0.15159	0.13827

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

Geometric Data calculated at BLYP/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.147	-0.753
C2	0.000	0.722
C3	1.220	1.307
O4	-1.227	-1.342
H5	0.822	-1.326
H6	-0.929	1.308
H7	1.345	2.395
H8	2.137	0.702

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4825	2.4720	1.2299	1.1254	2.2049	3.4838	2.7078
C2	1.4825		1.3527	2.4008	2.2071	1.0982	2.1465	2.1367
C3	2.4720	1.3527		3.6055	2.6630	2.1485	1.0956	1.0981
O4	1.2299	2.4008	3.6055		2.0487	2.6667	4.5361	3.9357
H5	1.1254	2.2071	2.6630	2.0487		3.1632	3.7581	2.4174
H6	2.2049	1.0982	2.1485	2.6667	3.1632		2.5197	3.1246
H7	3.4838	2.1465	1.0956	4.5361	3.7581	2.5197		1.8691
H8	2.7078	2.1367	1.0981	3.9357	2.4174	3.1246	1.8691

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.290	C1	C2	H6	116.588
C2	C1	O4	124.262	C2	C1	H5	114.933
C2	C3	H7	122.149	C2	C3	H8	120.991
C3	C2	H6	122.122	O4	C1	H5	120.805
H7	C3	H8	116.860

Electronic energy levels

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

Number	Element	Mulliken
1	C	2.623
2	C	2.215
3	C	0.439
4	O	-0.403
5	H	-1.233
6	H	-1.256
7	H	-1.373
8	H	-1.011

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

	x	y	z	Total
	2.528	2.243	0.000	3.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.416	-2.687	0.000
y	-2.687	-24.720	0.000
z	0.000	0.000	-25.334

Traceless
	x	y	z
x	-0.389	-2.687	0.000
y	-2.687	0.656	0.000
z	0.000	0.000	-0.266

Polar
3z²-r²	-0.533
x²-y²	-0.697
xy	-2.687
xz	0.000
yz	0.000

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

	x	y	z
x	8.291	1.842	0.000
y	1.842	8.023	0.000
z	0.000	0.000	4.435

<r²> (average value of r²) Å²

<r²>	85.598
(<r²>)^1/2	9.252

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.874118
Energy at 298.15K
HF Energy	-191.874118
Nuclear repulsion energy	103.211980

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 BLYP/daug-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'	3171	3171	2.80	61.57	0.64	0.78
2	A'	3087	3087	13.68	159.98	0.19	0.33
3	A'	3071	3071	7.44	63.38	0.14	0.24
4	A'	2805	2805	154.93	221.90	0.30	0.46
5	A'	1685	1685	89.98	15.83	0.73	0.85
6	A'	1592	1592	90.46	75.31	0.17	0.30
7	A'	1389	1389	37.51	8.25	0.45	0.62
8	A'	1370	1370	0.87	9.93	0.13	0.23
9	A'	1273	1273	3.34	23.86	0.26	0.41
10	A'	1036	1036	3.73	3.09	0.69	0.82
11	A'	900	900	58.37	8.68	0.09	0.16
12	A'	658	658	9.64	0.63	0.71	0.83
13	A'	274	274	6.45	3.92	0.30	0.46
14	A"	1016	1016	2.46	3.80	0.75	0.86
15	A"	1000	1000	41.29	0.74	0.75	0.86
16	A"	987	987	2.23	0.89	0.75	0.86
17	A"	542	542	8.62	1.45	0.75	0.86
18	A"	160	160	5.49	0.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13007.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13007.9 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 BLYP/daug-cc-pVDZ

A	B	C
0.75625	0.20057	0.15853

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

Geometric Data calculated at BLYP/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.895	-0.299
C2	0.000	0.897
C3	1.349	0.803
O4	-0.507	-1.467
H5	-1.994	-0.069
H6	-0.499	1.877
H7	1.987	1.694
H8	1.839	-0.178

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4939	2.4997	1.2301	1.1232	2.2112	3.5037	2.7360
C2	1.4939		1.3523	2.4179	2.2160	1.0991	2.1409	2.1303
C3	2.4997	1.3523		2.9322	3.4550	2.1374	1.0956	1.0969
O4	1.2301	2.4179	2.9322		2.0404	3.3432	4.0261	2.6764
H5	1.1232	2.2160	3.4550	2.0404		2.4536	4.3542	3.8343
H6	2.2112	1.0991	2.1374	3.3432	2.4536		2.4933	3.1127
H7	3.5037	2.1409	1.0956	4.0261	4.3542	2.4933		1.8778
H8	2.7360	2.1303	1.0969	2.6764	3.8343	3.1127	1.8778

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.787	C1	C2	H6	116.198
C2	C1	O4	124.864	C2	C1	H5	114.977
C2	C3	H7	121.636	C2	C3	H8	120.514
C3	C2	H6	121.015	O4	C1	H5	120.159
H7	C3	H8	117.850

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.349
2	C	2.544
3	C	0.801
4	O	-0.533
5	H	-0.836
6	H	-1.285
7	H	-1.059
8	H	-0.982

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

	x	y	z	Total
	0.350	2.777	0.000	2.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.093	-0.627	0.000
y	-0.627	-27.141	0.000
z	0.000	0.000	-25.300

Traceless
	x	y	z
x	5.127	-0.627	0.000
y	-0.627	-3.945	0.000
z	0.000	0.000	-1.183

Polar
3z²-r²	-2.366
x²-y²	6.048
xy	-0.627
xz	0.000
yz	0.000

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

	x	y	z
x	8.524	0.749	0.000
y	0.749	7.318	0.000
z	0.000	0.000	4.417

<r²> (average value of r²) Å²

<r²>	77.517
(<r²>)^1/2	8.804

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: BLYP/daug-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: BLYP/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)