CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-189.689883
Energy at 298.15K
HF Energy	-189.689883
Nuclear repulsion energy	103.660288

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 HF/3-21G*

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'	3406	3074	7.61	60.00	0.39	0.56
2	A'	3372	3043	0.28	82.08	0.47	0.64
3	A'	3316	2993	5.64	62.32	0.11	0.21
4	A'	3155	2847	79.67	65.82	0.30	0.46
5	A'	1916	1730	186.02	90.62	0.35	0.51
6	A'	1838	1659	5.90	20.74	0.17	0.29
7	A'	1609	1452	8.93	16.44	0.44	0.61
8	A'	1543	1392	7.09	17.22	0.54	0.70
9	A'	1435	1296	1.24	14.55	0.35	0.51
10	A'	1262	1139	30.12	14.78	0.61	0.76
11	A'	999	901	40.02	1.18	0.52	0.68
12	A'	611	552	7.91	5.47	0.31	0.47
13	A'	355	320	11.45	0.71	0.40	0.57
14	A"	1191	1075	2.87	12.30	0.75	0.86
15	A"	1153	1041	4.52	5.39	0.75	0.86
16	A"	1142	1031	85.28	1.50	0.75	0.86
17	A"	682	615	18.04	8.52	0.75	0.86
18	A"	191	173	6.42	1.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14586.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 13165.8 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 HF/3-21G*

A	B	C
1.63428	0.15643	0.14276

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.139	-0.747
C2	0.000	0.720
C3	1.188	1.290
O4	-1.199	-1.331
H5	0.806	-1.285
H6	-0.909	1.289
H7	1.310	2.355
H8	2.091	0.707

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4735	2.4309	1.2101	1.0876	2.1762	3.4236	2.6627
C2	1.4735		1.3174	2.3761	2.1609	1.0720	2.0950	2.0915
C3	2.4309	1.3174		3.5450	2.6028	2.0965	1.0719	1.0753
O4	1.2101	2.3761	3.5450		2.0054	2.6362	4.4591	3.8705
H5	1.0876	2.1609	2.6028	2.0054		3.0926	3.6743	2.3707
H6	2.1762	1.0720	2.0965	2.6362	3.0926		2.4618	3.0561
H7	3.4236	2.0950	1.0719	4.4591	3.6743	2.4618		1.8234
H8	2.6627	2.0915	1.0753	3.8705	2.3707	3.0561	1.8234

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.048	C1	C2	H6	116.616
C2	C1	O4	124.306	C2	C1	H5	114.223
C2	C3	H7	122.191	C2	C3	H8	121.556
C3	C2	H6	122.336	O4	C1	H5	121.471
H7	C3	H8	116.253

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.356
2	C	-0.370
3	C	-0.381
4	O	-0.539
5	H	0.194
6	H	0.267
7	H	0.243
8	H	0.230

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

	x	y	z	Total
	2.751	2.121	0.000	3.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.636	-3.111	0.000
y	-3.111	-24.384	0.000
z	0.000	0.000	-25.199

Traceless
	x	y	z
x	0.156	-3.111	0.000
y	-3.111	0.533	0.000
z	0.000	0.000	-0.689

Polar
3z²-r²	-1.379
x²-y²	-0.252
xy	-3.111
xz	0.000
yz	0.000

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

	x	y	z
x	6.350	1.779	0.000
y	1.779	5.242	0.000
z	0.000	0.000	1.445

<r²> (average value of r²) Å²

<r²>	83.075
(<r²>)^1/2	9.115

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-189.689887
Energy at 298.15K
HF Energy	-189.689887
Nuclear repulsion energy	105.462445

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 HF/3-21G*

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'	3417	3084	3.18	49.12	0.55	0.71
2	A'	3368	3040	6.70	94.34	0.32	0.48
3	A'	3330	3005	5.08	52.48	0.12	0.21
4	A'	3191	2880	116.99	116.42	0.34	0.50
5	A'	1911	1725	65.77	8.04	0.67	0.80
6	A'	1820	1642	78.56	51.83	0.21	0.35
7	A'	1596	1441	29.86	11.04	0.30	0.46
8	A'	1563	1411	20.62	10.56	0.74	0.85
9	A'	1462	1319	3.40	21.19	0.41	0.58
10	A'	1201	1084	11.49	5.31	0.73	0.84
11	A'	983	888	75.46	5.19	0.24	0.39
12	A'	761	687	12.41	0.72	0.68	0.81
13	A'	321	290	10.87	3.72	0.50	0.67
14	A"	1211	1093	0.85	16.09	0.75	0.86
15	A"	1174	1060	57.46	2.78	0.75	0.86
16	A"	1141	1030	24.98	1.56	0.75	0.86
17	A"	655	591	18.06	8.22	0.75	0.86
18	A"	233	210	12.89	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14667.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 13238.7 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 HF/3-21G*

A	B	C
0.76849	0.21326	0.16694

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.883	-0.284
C2	0.000	0.901
C3	1.310	0.759
O4	-0.484	-1.429
H5	-1.944	-0.061
H6	-0.472	1.864
H7	1.980	1.596
H8	1.746	-0.222

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4780	2.4289	1.2124	1.0845	2.1871	3.4252	2.6302
C2	1.4780		1.3182	2.3799	2.1694	1.0723	2.0983	2.0763
C3	2.4289	1.3182		2.8300	3.3566	2.0970	1.0720	1.0734
O4	1.2124	2.3799	2.8300		2.0009	3.2930	3.9019	2.5364
H5	1.0845	2.1694	3.3566	2.0009		2.4236	4.2598	3.6943
H6	2.1871	1.0723	2.0970	3.2930	2.4236		2.4661	3.0449
H7	3.4252	2.0983	1.0720	3.9019	4.2598	2.4661		1.8332
H8	2.6302	2.0763	1.0734	2.5364	3.6943	3.0449	1.8332

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.500	C1	C2	H6	117.206
C2	C1	O4	124.109	C2	C1	H5	114.813
C2	C3	H7	122.443	C2	C3	H8	120.149
C3	C2	H6	122.294	O4	C1	H5	121.077
H7	C3	H8	117.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.356
2	C	-0.410
3	C	-0.339
4	O	-0.544
5	H	0.198
6	H	0.242
7	H	0.235
8	H	0.261

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

	x	y	z	Total
	0.141	2.877	0.000	2.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.628	-0.726	0.000
y	-0.726	-26.977	0.000
z	0.000	0.000	-25.170

Traceless
	x	y	z
x	6.446	-0.726	0.000
y	-0.726	-4.578	0.000
z	0.000	0.000	-1.868

Polar
3z²-r²	-3.735
x²-y²	7.349
xy	-0.726
xz	0.000
yz	0.000

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

	x	y	z
x	6.213	0.288	0.000
y	0.288	4.787	0.000
z	0.000	0.000	1.448

<r²> (average value of r²) Å²

<r²>	74.000
(<r²>)^1/2	8.602

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)