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/6-311+G(3df,2p)

	hartrees
Energy at 0K	-191.746752
Energy at 298.15K
HF Energy	-191.746752
Nuclear repulsion energy	102.702517

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/6-311+G(3df,2p)

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'	3155	3155	4.07	71.85	0.51	0.68
2	A'	3099	3099	1.71	109.86	0.28	0.44
3	A'	3060	3060	5.48	87.20	0.09	0.16
4	A'	2778	2778	100.55	118.70	0.29	0.45
5	A'	1715	1715	240.06	74.61	0.40	0.58
6	A'	1624	1624	2.94	44.82	0.13	0.23
7	A'	1403	1403	13.35	5.74	0.49	0.66
8	A'	1339	1339	5.12	19.49	0.32	0.49
9	A'	1255	1255	3.60	8.72	0.15	0.26
10	A'	1138	1138	35.49	11.12	0.60	0.75
11	A'	895	895	18.75	1.80	0.02	0.04
12	A'	558	558	4.25	7.07	0.18	0.30
13	A'	309	309	8.83	1.34	0.32	0.48
14	A"	1002	1002	15.11	0.25	0.75	0.86
15	A"	987	987	2.06	2.29	0.75	0.86
16	A"	959	959	37.37	2.34	0.75	0.86
17	A"	594	594	9.48	0.50	0.75	0.86
18	A"	162	162	3.57	0.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13014.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13014.8 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/6-311+G(3df,2p)

A	B	C
1.58837	0.15446	0.14078

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

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.742
C2	0.000	0.722
C3	1.218	1.282
O4	-1.222	-1.326
H5	0.816	-1.308
H6	-0.918	1.314
H7	1.365	2.362
H8	2.116	0.659

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4719	2.4446	1.2184	1.1217	2.1939	3.4552	2.6665
C2	1.4719		1.3409	2.3846	2.1884	1.0924	2.1338	2.1173
C3	2.4446	1.3409		3.5715	2.6219	2.1367	1.0899	1.0931
O4	1.2184	2.3846	3.5715		2.0375	2.6571	4.5047	3.8837
H5	1.1217	2.1884	2.6219	2.0375		3.1439	3.7117	2.3588
H6	2.1939	1.0924	2.1367	2.6571	3.1439		2.5124	3.1044
H7	3.4552	2.1338	1.0899	4.5047	3.7117	2.5124		1.8615
H8	2.6665	2.1173	1.0931	3.8837	2.3588	3.1044	1.8615

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.634	C1	C2	H6	116.865
C2	C1	O4	124.571	C2	C1	H5	114.402
C2	C3	H7	122.432	C2	C3	H8	120.552
C3	C2	H6	122.501	O4	C1	H5	121.027
H7	C3	H8	117.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.396
2	C	0.062
3	C	-0.310
4	O	-0.588
5	H	0.080
6	H	0.110
7	H	0.130
8	H	0.121

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

	x	y	z	Total
	2.476	2.206	0.000	3.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.958	-2.579	0.000
y	-2.579	-24.229	0.000
z	0.000	0.000	-25.203

Traceless
	x	y	z
x	-0.242	-2.579	0.000
y	-2.579	0.851	0.000
z	0.000	0.000	-0.609

Polar
3z²-r²	-1.218
x²-y²	-0.729
xy	-2.579
xz	0.000
yz	0.000

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

	x	y	z
x	7.972	1.803	0.000
y	1.803	7.627	0.000
z	0.000	0.000	4.216

<r²> (average value of r²) Å²

<r²>	84.135
(<r²>)^1/2	9.173

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-191.742979
Energy at 298.15K
HF Energy	-191.742979
Nuclear repulsion energy	104.116334

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/6-311+G(3df,2p)

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'	3164	3164	1.56	59.19	0.60	0.75
2	A'	3085	3085	10.45	153.00	0.20	0.33
3	A'	3069	3069	6.01	54.33	0.14	0.25
4	A'	2803	2803	147.88	191.47	0.31	0.47
5	A'	1723	1723	104.98	19.10	0.65	0.79
6	A'	1610	1610	74.00	66.03	0.15	0.26
7	A'	1386	1386	39.89	6.01	0.68	0.81
8	A'	1375	1375	1.84	9.24	0.13	0.23
9	A'	1271	1271	2.63	20.04	0.27	0.42
10	A'	1035	1035	4.13	3.58	0.68	0.81
11	A'	910	910	58.60	7.10	0.10	0.18
12	A'	661	661	9.20	0.59	0.75	0.86
13	A'	273	273	6.55	3.70	0.31	0.48
14	A"	1000	1000	10.09	2.95	0.75	0.86
15	A"	991	991	20.28	1.36	0.75	0.86
16	A"	973	973	16.44	1.04	0.75	0.86
17	A"	533	533	8.99	1.20	0.75	0.86
18	A"	145	145	5.45	0.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13003.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13003.6 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/6-311+G(3df,2p)

A	B	C
0.76343	0.20539	0.16185

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

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.294
C2	0.000	0.895
C3	1.336	0.786
O4	-0.501	-1.449
H5	-1.983	-0.066
H6	-0.490	1.872
H7	1.986	1.661
H8	1.804	-0.200

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4837	2.4719	1.2187	1.1190	2.2022	3.4753	2.6929
C2	1.4837		1.3403	2.3976	2.2036	1.0933	2.1284	2.1102
C3	2.4719	1.3403		2.8935	3.4265	2.1248	1.0898	1.0917
O4	1.2187	2.3976	2.8935		2.0278	3.3218	3.9824	2.6215
H5	1.1190	2.2036	3.4265	2.0278		2.4461	4.3283	3.7892
H6	2.2022	1.0933	2.1248	3.3218	2.4461		2.4854	3.0916
H7	3.4753	2.1284	1.0898	3.9824	4.3283	2.4854		1.8700
H8	2.6929	2.1102	1.0917	2.6215	3.7892	3.0916	1.8700

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.080	C1	C2	H6	116.604
C2	C1	O4	124.759	C2	C1	H5	114.979
C2	C3	H7	121.959	C2	C3	H8	120.039
C3	C2	H6	121.316	O4	C1	H5	120.262
H7	C3	H8	118.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.299
2	C	0.108
3	C	-0.271
4	O	-0.599
5	H	0.092
6	H	0.095
7	H	0.133
8	H	0.143

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

	x	y	z	Total
	0.333	2.715	0.000	2.735
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.710	-0.586	0.000
y	-0.586	-26.586	0.000
z	0.000	0.000	-25.167

Traceless
	x	y	z
x	5.166	-0.586	0.000
y	-0.586	-3.647	0.000
z	0.000	0.000	-1.519

Polar
3z²-r²	-3.039
x²-y²	5.875
xy	-0.586
xz	0.000
yz	0.000

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

	x	y	z
x	8.146	0.695	0.000
y	0.695	6.960	0.000
z	0.000	0.000	4.196

<r²> (average value of r²) Å²

<r²>	76.050
(<r²>)^1/2	8.721

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)