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/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.706116
Energy at 298.15K
HF Energy	-191.706116
Nuclear repulsion energy	102.133868

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/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'	3176	3176	4.62	73.63	0.54	0.70
2	A'	3116	3116	1.97	115.90	0.26	0.42
3	A'	3071	3071	5.60	98.01	0.08	0.14
4	A'	2793	2793	103.42	134.34	0.28	0.44
5	A'	1703	1703	241.23	84.11	0.39	0.56
6	A'	1624	1624	2.37	43.74	0.12	0.22
7	A'	1393	1393	12.86	6.26	0.47	0.64
8	A'	1326	1326	4.79	19.50	0.31	0.48
9	A'	1247	1247	3.90	9.34	0.13	0.23
10	A'	1136	1136	33.67	10.00	0.64	0.78
11	A'	891	891	16.23	2.20	0.03	0.05
12	A'	554	554	4.41	7.37	0.17	0.29
13	A'	307	307	8.74	1.43	0.32	0.48
14	A"	1008	1008	11.63	0.30	0.75	0.86
15	A"	993	993	4.07	2.26	0.75	0.86
16	A"	977	977	39.37	1.79	0.75	0.86
17	A"	600	600	9.21	0.58	0.75	0.86
18	A"	167	167	3.47	0.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13041.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13041.3 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 PBEPBEultrafine/daug-cc-pVDZ

A	B	C
1.57254	0.15281	0.13928

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.722
C3	1.224	1.292
O4	-1.229	-1.332
H5	0.820	-1.319
H6	-0.925	1.317
H7	1.364	2.379
H8	2.132	0.671

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4763	2.4586	1.2265	1.1276	2.2031	3.4738	2.6869
C2	1.4763		1.3502	2.3935	2.1999	1.0993	2.1466	2.1325
C3	2.4586	1.3502		3.5916	2.6417	2.1493	1.0968	1.0997
O4	1.2265	2.3935	3.5916		2.0490	2.6656	4.5274	3.9119
H5	1.1276	2.1999	2.6417	2.0490		3.1609	3.7383	2.3830
H6	2.2031	1.0993	2.1493	2.6656	3.1609		2.5240	3.1242
H7	3.4738	2.1466	1.0968	4.5274	3.7383	2.5240		1.8733
H8	2.6869	2.1325	1.0997	3.9119	2.3830	3.1242	1.8733

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.817	C1	C2	H6	116.846
C2	C1	O4	124.388	C2	C1	H5	114.649
C2	C3	H7	122.281	C2	C3	H8	120.672
C3	C2	H6	122.337	O4	C1	H5	120.963
H7	C3	H8	117.047

Electronic energy levels

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

Number	Element	Mulliken
1	C	2.299
2	C	1.899
3	C	0.194
4	O	-0.488
5	H	-0.979
6	H	-1.000
7	H	-1.131
8	H	-0.794

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

	x	y	z	Total
	2.485	2.218	0.000	3.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.052	-2.573	0.000
y	-2.573	-24.338	0.000
z	0.000	0.000	-25.238

Traceless
	x	y	z
x	-0.265	-2.573	0.000
y	-2.573	0.808	0.000
z	0.000	0.000	-0.543

Polar
3z²-r²	-1.086
x²-y²	-0.715
xy	-2.573
xz	0.000
yz	0.000

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

	x	y	z
x	8.222	1.790	0.000
y	1.790	7.899	0.000
z	0.000	0.000	4.380

<r²> (average value of r²) Å²

<r²>	84.936
(<r²>)^1/2	9.216

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.702405
Energy at 298.15K
HF Energy	-191.702405
Nuclear repulsion energy	103.557240

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/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'	3187	3187	1.74	61.08	0.61	0.76
2	A'	3103	3103	12.03	151.00	0.21	0.34
3	A'	3080	3080	5.79	72.15	0.10	0.19
4	A'	2818	2818	151.07	214.52	0.29	0.46
5	A'	1710	1710	100.84	18.48	0.67	0.80
6	A'	1612	1612	79.09	72.37	0.16	0.27
7	A'	1376	1376	36.35	5.39	0.73	0.84
8	A'	1361	1361	2.62	10.02	0.11	0.19
9	A'	1263	1263	2.86	22.13	0.26	0.42
10	A'	1027	1027	3.41	2.92	0.71	0.83
11	A'	916	916	55.89	8.17	0.09	0.17
12	A'	656	656	9.77	0.53	0.72	0.84
13	A'	271	271	6.60	3.74	0.28	0.44
14	A"	1007	1007	4.83	3.38	0.75	0.86
15	A"	991	991	41.60	1.33	0.75	0.86
16	A"	983	983	0.39	0.32	0.75	0.86
17	A"	537	537	9.04	1.49	0.75	0.86
18	A"	155	155	5.35	0.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13026.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13026.3 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 PBEPBEultrafine/daug-cc-pVDZ

A	B	C
0.75354	0.20359	0.16029

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.893	-0.292
C2	0.000	0.898
C3	1.345	0.787
O4	-0.505	-1.455
H5	-1.994	-0.062
H6	-0.491	1.883
H7	1.998	1.668
H8	1.816	-0.206

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4875	2.4846	1.2269	1.1248	2.2111	3.4926	2.7101
C2	1.4875		1.3497	2.4070	2.2131	1.1001	2.1411	2.1248
C3	2.4846	1.3497		2.9070	3.4455	2.1379	1.0967	1.0986
O4	1.2269	2.4070	2.9070		2.0398	3.3380	4.0026	2.6356
H5	1.1248	2.2131	3.4455	2.0398		2.4578	4.3506	3.8126
H6	2.2111	1.1001	2.1379	3.3380	2.4578		2.4975	3.1113
H7	3.4926	2.1411	1.0967	4.0026	4.3506	2.4975		1.8830
H8	2.7101	2.1248	1.0986	2.6356	3.8126	3.1113	1.8830

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.182	C1	C2	H6	116.612
C2	C1	O4	124.651	C2	C1	H5	115.105
C2	C3	H7	121.794	C2	C3	H8	120.077
C3	C2	H6	121.206	O4	C1	H5	120.245
H7	C3	H8	118.129

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.114
2	C	2.325
3	C	0.405
4	O	-0.602
5	H	-0.619
6	H	-1.019
7	H	-0.812
8	H	-0.791

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

	x	y	z	Total
	0.354	2.720	0.000	2.743
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.834	-0.614	0.000
y	-0.614	-26.676	0.000
z	0.000	0.000	-25.203

Traceless
	x	y	z
x	5.106	-0.614	0.000
y	-0.614	-3.657	0.000
z	0.000	0.000	-1.448

Polar
3z²-r²	-2.896
x²-y²	5.842
xy	-0.614
xz	0.000
yz	0.000

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

	x	y	z
x	8.421	0.711	0.000
y	0.711	7.210	0.000
z	0.000	0.000	4.360

<r²> (average value of r²) Å²

<r²>	76.709
(<r²>)^1/2	8.758

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)