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 B3PW91/6-311G**

	hartrees
Energy at 0K	-191.887011
Energy at 298.15K
HF Energy	-191.887011
Nuclear repulsion energy	103.213762

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3114	5.49
2	A'	3181	3064	1.99
3	A'	3138	3022	5.94
4	A'	2875	2769	107.12
5	A'	1804	1737	238.32
6	A'	1687	1625	2.52
7	A'	1448	1394	13.26
8	A'	1385	1334	7.40
9	A'	1290	1243	3.76
10	A'	1167	1124	36.19
11	A'	919	885	22.50
12	A'	573	552	6.07
13	A'	314	303	9.58
14	A"	1040	1002	9.92
15	A"	1028	990	7.39
16	A"	995	958	47.22
17	A"	610	588	11.07
18	A"	170	164	3.94

Unscaled Zero Point Vibrational Energy (zpe) 13428.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12933.1 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 B3PW91/6-311G**

A	B	C
1.60497	0.15569	0.14192

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.746
C2	0.000	0.719
C3	1.207	1.284
O4	-1.211	-1.322
H5	0.812	-1.307
H6	-0.917	1.301
H7	1.344	2.360
H8	2.108	0.675

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4724	2.4423	1.2067	1.1140	2.1859	3.4467	2.6687
C2	1.4724		1.3331	2.3727	2.1826	1.0863	2.1212	2.1087
C3	2.4423	1.3331		3.5551	2.6215	2.1244	1.0844	1.0875
O4	1.2067	2.3727	3.5551		2.0228	2.6392	4.4813	3.8737
H5	1.1140	2.1826	2.6215	2.0228		3.1293	3.7057	2.3689
H6	2.1859	1.0863	2.1244	2.6392	3.1293		2.4966	3.0894
H7	3.4467	2.1212	1.0844	4.4813	3.7057	2.4966		1.8500
H8	2.6687	2.1087	1.0875	3.8737	2.3689	3.0894	1.8500

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.964	C1	C2	H6	116.548
C2	C1	O4	124.364	C2	C1	H5	114.392
C2	C3	H7	122.333	C2	C3	H8	120.852
C3	C2	H6	122.489	O4	C1	H5	121.244
H7	C3	H8	116.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.195
2	C	-0.198
3	C	-0.186
4	O	-0.296
5	H	0.073
6	H	0.134
7	H	0.144
8	H	0.134

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

	x	y	z	Total
	2.415	2.048	0.000	3.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.172	-2.576	0.000
y	-2.576	-23.767	0.000
z	0.000	0.000	-24.732

Traceless
	x	y	z
x	0.077	-2.576	0.000
y	-2.576	0.685	0.000
z	0.000	0.000	-0.762

Polar
3z²-r²	-1.524
x²-y²	-0.405
xy	-2.576
xz	0.000
yz	0.000

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

	x	y	z
x	6.997	1.702	0.000
y	1.702	6.382	0.000
z	0.000	0.000	2.634

<r²> (average value of r²) Å²

<r²>	83.229
(<r²>)^1/2	9.123

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-191.884373
Energy at 298.15K
HF Energy	-191.884373
Nuclear repulsion energy	104.781757

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 B3PW91/6-311G**

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'	3246	3126	2.07	56.46	0.64	0.78
2	A'	3170	3053	10.77	129.17	0.26	0.41
3	A'	3147	3031	5.81	54.20	0.16	0.27
4	A'	2906	2799	151.81	177.06	0.31	0.48
5	A'	1803	1737	116.73	13.83	0.62	0.77
6	A'	1675	1613	70.03	48.01	0.20	0.33
7	A'	1430	1377	34.43	8.14	0.73	0.84
8	A'	1420	1367	13.24	7.80	0.24	0.39
9	A'	1310	1262	2.72	16.08	0.38	0.55
10	A'	1066	1027	5.32	4.39	0.68	0.81
11	A'	936	901	62.71	4.22	0.18	0.31
12	A'	684	659	10.62	0.81	0.72	0.84
13	A'	286	275	7.14	3.62	0.46	0.63
14	A"	1042	1004	4.42	7.97	0.75	0.86
15	A"	1028	990	30.66	0.23	0.75	0.86
16	A"	1010	973	20.34	0.51	0.75	0.86
17	A"	562	542	11.04	3.74	0.75	0.86
18	A"	181	174	7.52	0.45	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13451.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12954.7 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 B3PW91/6-311G**

A	B	C
0.76720	0.20907	0.16430

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.292
C2	0.000	0.897
C3	1.327	0.772
O4	-0.495	-1.435
H5	-1.974	-0.070
H6	-0.479	1.872
H7	1.986	1.633
H8	1.776	-0.217

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4823	2.4556	1.2080	1.1109	2.2023	3.4577	2.6624
C2	1.4823		1.3330	2.3835	2.1981	1.0871	2.1185	2.0958
C3	2.4556	1.3330		2.8620	3.4071	2.1150	1.0844	1.0859
O4	1.2080	2.3835	2.8620		2.0132	3.3074	3.9459	2.5764
H5	1.1109	2.1981	3.4071	2.0132		2.4510	4.3112	3.7527
H6	2.2023	1.0871	2.1150	3.3074	2.4510		2.4770	3.0738
H7	3.4577	2.1185	1.0844	3.9459	4.3112	2.4770		1.8622
H8	2.6624	2.0958	1.0859	2.5764	3.7527	3.0738	1.8622

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.341	C1	C2	H6	117.153
C2	C1	O4	124.415	C2	C1	H5	115.158
C2	C3	H7	122.071	C2	C3	H8	119.739
C3	C2	H6	121.506	O4	C1	H5	120.427
H7	C3	H8	118.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.196
2	C	-0.247
3	C	-0.145
4	O	-0.295
5	H	0.082
6	H	0.122
7	H	0.137
8	H	0.149

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

	x	y	z	Total
	0.244	2.643	0.000	2.654
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.040	-0.611	0.000
y	-0.611	-25.902	0.000
z	0.000	0.000	-24.706

Traceless
	x	y	z
x	5.264	-0.611	0.000
y	-0.611	-3.530	0.000
z	0.000	0.000	-1.735

Polar
3z²-r²	-3.469
x²-y²	5.863
xy	-0.611
xz	0.000
yz	0.000

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

	x	y	z
x	7.203	0.476	0.000
y	0.476	5.721	0.000
z	0.000	0.000	2.620

<r²> (average value of r²) Å²

<r²>	74.779
(<r²>)^1/2	8.647

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)