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 B3LYP/6-31G

	hartrees
Energy at 0K	-191.857254
Energy at 298.15K
HF Energy	-191.857254
Nuclear repulsion energy	102.262638

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 B3LYP/6-31G

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'	3262	3138	10.45	69.05	0.52	0.68
2	A'	3205	3084	2.62	92.95	0.33	0.49
3	A'	3165	3045	5.80	70.60	0.10	0.19
4	A'	2956	2844	94.92	89.24	0.28	0.44
5	A'	1720	1655	130.13	84.48	0.32	0.49
6	A'	1683	1619	47.85	2.52	0.53	0.69
7	A'	1490	1433	6.49	10.87	0.45	0.62
8	A'	1422	1368	8.41	18.85	0.46	0.63
9	A'	1329	1279	1.85	12.14	0.34	0.51
10	A'	1203	1158	31.85	12.46	0.64	0.78
11	A'	950	914	23.21	1.04	0.10	0.18
12	A'	578	556	7.33	7.39	0.37	0.54
13	A'	326	314	9.83	0.72	0.28	0.43
14	A"	1051	1011	10.93	0.38	0.75	0.86
15	A"	1042	1002	12.18	6.48	0.75	0.86
16	A"	1017	979	45.12	1.68	0.75	0.86
17	A"	623	599	10.51	5.77	0.75	0.86
18	A"	185	178	4.92	1.38	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13603.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13086.1 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 B3LYP/6-31G

A	B	C
1.60246	0.15267	0.13939

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.134	-0.746
C2	0.000	0.716
C3	1.205	1.308
O4	-1.221	-1.344
H5	0.819	-1.309
H6	-0.924	1.287
H7	1.323	2.387
H8	2.123	0.723

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4684	2.4523	1.2414	1.1067	2.1819	3.4549	2.6924
C2	1.4684		1.3430	2.3953	2.1844	1.0867	2.1308	2.1227
C3	2.4523	1.3430		3.5953	2.6453	2.1300	1.0847	1.0881
O4	1.2414	2.3953	3.5953		2.0411	2.6485	4.5159	3.9314
H5	1.1067	2.1844	2.6453	2.0411		3.1274	3.7295	2.4137
H6	2.1819	1.0867	2.1300	2.6485	3.1274		2.5017	3.0989
H7	3.4549	2.1308	1.0847	4.5159	3.7295	2.5017		1.8460
H8	2.6924	2.1227	1.0881	3.9314	2.4137	3.0989	1.8460

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.381	C1	C2	H6	116.495
C2	C1	O4	124.032	C2	C1	H5	115.330
C2	C3	H7	122.373	C2	C3	H8	121.292
C3	C2	H6	122.124	O4	C1	H5	120.638
H7	C3	H8	116.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.186
2	C	-0.080
3	C	-0.285
4	O	-0.398
5	H	0.112
6	H	0.159
7	H	0.156
8	H	0.151

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

	x	y	z	Total
	2.655	2.288	0.000	3.505
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.654	-2.969	0.000
y	-2.969	-24.167	0.000
z	0.000	0.000	-24.515

Traceless
	x	y	z
x	-0.313	-2.969	0.000
y	-2.969	0.418	0.000
z	0.000	0.000	-0.105

Polar
3z²-r²	-0.210
x²-y²	-0.487
xy	-2.969
xz	0.000
yz	0.000

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

	x	y	z
x	6.734	1.895	0.000
y	1.895	6.134	0.000
z	0.000	0.000	1.824

<r²> (average value of r²) Å²

<r²>	84.545
(<r²>)^1/2	9.195

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-191.854998
Energy at 298.15K
HF Energy	-191.854998
Nuclear repulsion energy	103.792618

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 B3LYP/6-31G

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'	3271	3147	4.97	55.47	0.62	0.77
2	A'	3193	3072	12.60	124.69	0.22	0.36
3	A'	3173	3053	5.35	44.75	0.16	0.28
4	A'	2984	2871	134.68	143.78	0.32	0.49
5	A'	1729	1663	24.68	3.57	0.48	0.65
6	A'	1660	1597	115.25	58.42	0.30	0.46
7	A'	1476	1420	40.39	11.13	0.35	0.52
8	A'	1448	1393	5.29	11.17	0.52	0.68
9	A'	1350	1298	2.75	16.72	0.44	0.61
10	A'	1102	1060	6.30	4.96	0.75	0.85
11	A'	961	924	57.44	6.09	0.23	0.38
12	A'	696	670	10.25	1.11	0.74	0.85
13	A'	290	279	8.26	3.93	0.50	0.67
14	A"	1058	1017	5.08	8.88	0.75	0.86
15	A"	1042	1003	53.35	1.16	0.75	0.86
16	A"	1029	990	0.08	1.79	0.75	0.86
17	A"	581	559	10.10	7.42	0.75	0.86
18	A"	200	193	8.66	0.89	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13621.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13103.9 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 B3LYP/6-31G

A	B	C
0.75104	0.20557	0.16139

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.893	-0.277
C2	0.000	0.899
C3	1.338	0.779
O4	-0.501	-1.457
H5	-1.974	-0.055
H6	-0.482	1.874
H7	1.996	1.641
H8	1.800	-0.205

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4767	2.4678	1.2431	1.1039	2.1900	3.4678	2.6932
C2	1.4767		1.3431	2.4091	2.1922	1.0873	2.1296	2.1111
C3	2.4678	1.3431		2.8954	3.4149	2.1235	1.0850	1.0865
O4	1.2431	2.4091	2.8954		2.0334	3.3311	3.9798	2.6200
H5	1.1039	2.1922	3.4149	2.0334		2.4383	4.3170	3.7764
H6	2.1900	1.0873	2.1235	3.3311	2.4383		2.4886	3.0861
H7	3.4678	2.1296	1.0850	3.9798	4.3170	2.4886		1.8563
H8	2.6932	2.1111	1.0865	2.6200	3.7764	3.0861	1.8563

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.059	C1	C2	H6	116.509
C2	C1	O4	124.471	C2	C1	H5	115.556
C2	C3	H7	122.219	C2	C3	H8	120.288
C3	C2	H6	121.432	O4	C1	H5	119.974
H7	C3	H8	117.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.184
2	C	-0.109
3	C	-0.255
4	O	-0.395
5	H	0.113
6	H	0.138
7	H	0.149
8	H	0.176

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

	x	y	z	Total
	0.310	2.953	0.000	2.969
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.994	-0.691	0.000
y	-0.691	-26.622	0.000
z	0.000	0.000	-24.488

Traceless
	x	y	z
x	5.561	-0.691	0.000
y	-0.691	-4.381	0.000
z	0.000	0.000	-1.180

Polar
3z²-r²	-2.360
x²-y²	6.628
xy	-0.691
xz	0.000
yz	0.000

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

	x	y	z
x	6.781	0.540	0.000
y	0.540	5.593	0.000
z	0.000	0.000	1.821

<r²> (average value of r²) Å²

<r²>	75.875
(<r²>)^1/2	8.711

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYP/6-31G

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: B3LYP/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)