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/STO-3G

	hartrees
Energy at 0K	-189.365592
Energy at 298.15K
HF Energy	-189.365592
Nuclear repulsion energy	100.825972

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3151	0.75
2	A'	3472	3072	3.06
3	A'	3405	3014	22.49
4	A'	3196	2829	35.27
5	A'	1827	1617	40.31
6	A'	1805	1597	1.44
7	A'	1555	1376	7.95
8	A'	1463	1295	5.12
9	A'	1383	1224	0.15
10	A'	1202	1063	19.11
11	A'	960	850	20.00
12	A'	564	499	2.48
13	A'	315	279	3.50
14	A"	1111	984	9.37
15	A"	1018	901	16.25
16	A"	985	872	1.13
17	A"	613	542	6.63
18	A"	157	139	1.15

Unscaled Zero Point Vibrational Energy (zpe) 14295.7 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 12651.7 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/STO-3G

A	B	C
1.56769	0.14753	0.13484

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.129	-0.770
C2	0.000	0.739
C3	1.194	1.348
O4	-1.218	-1.392
H5	0.867	-1.294
H6	-0.936	1.315
H7	1.298	2.439
H8	2.127	0.769

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5144	2.4967	1.2542	1.1260	2.2359	3.5123	2.7310
C2	1.5144		1.3400	2.4544	2.2104	1.0992	2.1393	2.1273
C3	2.4967	1.3400		3.6499	2.6616	2.1302	1.0968	1.0979
O4	1.2542	2.4544	3.6499		2.0880	2.7217	4.5836	3.9825
H5	1.1260	2.2104	2.6616	2.0880		3.1719	3.7582	2.4172
H6	2.2359	1.0992	2.1302	2.7217	3.1719		2.5011	3.1115
H7	3.5123	2.1393	1.0968	4.5836	3.7582	2.5011		1.8647
H8	2.7310	2.1273	1.0979	3.9825	2.4172	3.1115	1.8647

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.892	C1	C2	H6	116.731
C2	C1	O4	124.610	C2	C1	H5	112.858
C2	C3	H7	122.461	C2	C3	H8	121.199
C3	C2	H6	121.377	O4	C1	H5	122.532
H7	C3	H8	116.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	-0.097
3	C	-0.148
4	O	-0.164
5	H	0.062
6	H	0.093
7	H	0.092
8	H	0.088

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

	x	y	z	Total
	1.436	1.196	0.000	1.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.998	-1.783	0.000
y	-1.783	-21.915	0.000
z	0.000	0.000	-22.182

Traceless
	x	y	z
x	0.050	-1.783	0.000
y	-1.783	0.175	0.000
z	0.000	0.000	-0.225

Polar
3z²-r²	-0.451
x²-y²	-0.083
xy	-1.783
xz	0.000
yz	0.000

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

	x	y	z
x	4.076	1.390	0.000
y	1.390	3.825	0.000
z	0.000	0.000	0.740

<r²> (average value of r²) Å²

<r²>	85.294
(<r²>)^1/2	9.235

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-189.364319
Energy at 298.15K
HF Energy	-189.364319
Nuclear repulsion energy	102.436094

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/STO-3G

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'	3564	3154	1.40	33.98	0.68	0.81
2	A'	3470	3071	1.57	51.96	0.27	0.42
3	A'	3405	3014	19.40	30.86	0.14	0.25
4	A'	3208	2839	46.08	60.92	0.36	0.53
5	A'	1849	1636	3.54	0.22	0.14	0.25
6	A'	1769	1566	39.31	39.08	0.25	0.39
7	A'	1537	1361	17.75	15.35	0.41	0.58
8	A'	1487	1316	11.96	9.81	0.71	0.83
9	A'	1390	1230	1.09	14.31	0.59	0.74
10	A'	1118	989	3.23	4.74	0.75	0.86
11	A'	961	850	34.63	2.79	0.25	0.40
12	A'	688	609	5.63	1.17	0.75	0.86
13	A'	254	225	1.97	2.27	0.50	0.67
14	A"	1106	978	9.45	0.03	0.75	0.86
15	A"	1024	906	14.44	0.68	0.75	0.86
16	A"	990	876	0.44	4.47	0.75	0.86
17	A"	571	506	6.13	3.82	0.75	0.86
18	A"	181	160	2.82	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14285.1 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 12642.3 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 B3PW91/STO-3G

A	B	C
0.74151	0.19820	0.15639

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.902	-0.306
C2	0.000	0.916
C3	1.337	0.817
O4	-0.491	-1.491
H5	-1.998	-0.053
H6	-0.500	1.894
H7	1.994	1.696
H8	1.823	-0.168

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5184	2.5046	1.2548	1.1251	2.2363	3.5201	2.7280
C2	1.5184		1.3405	2.4567	2.2204	1.0988	2.1409	2.1203
C3	2.5046	1.3405		2.9448	3.4466	2.1293	1.0969	1.0982
O4	1.2548	2.4567	2.9448		2.0835	3.3855	4.0414	2.6656
H5	1.1251	2.2204	3.4466	2.0835		2.4564	4.3580	3.8224
H6	2.2363	1.0988	2.1293	3.3855	2.4564		2.5017	3.1057
H7	3.5201	2.1409	1.0969	4.0414	4.3580	2.5017		1.8712
H8	2.7280	2.1203	1.0982	2.6656	3.8224	3.1057	1.8712

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.229	C1	C2	H6	116.488
C2	C1	O4	124.452	C2	C1	H5	113.438
C2	C3	H7	122.578	C2	C3	H8	120.461
C3	C2	H6	121.283	O4	C1	H5	122.110
H7	C3	H8	116.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.073
2	C	-0.100
3	C	-0.145
4	O	-0.166
5	H	0.064
6	H	0.086
7	H	0.091
8	H	0.097

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

	x	y	z	Total
	0.057	1.593	0.000	1.594
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.568	-0.404	0.000
y	-0.404	-23.095	0.000
z	0.000	0.000	-22.177

Traceless
	x	y	z
x	3.068	-0.404	0.000
y	-0.404	-2.222	0.000
z	0.000	0.000	-0.846

Polar
3z²-r²	-1.691
x²-y²	3.527
xy	-0.404
xz	0.000
yz	0.000

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

	x	y	z
x	4.138	0.434	0.000
y	0.434	3.431	0.000
z	0.000	0.000	0.740

<r²> (average value of r²) Å²

<r²>	76.461
(<r²>)^1/2	8.744

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3PW91/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)