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 B1B95/6-31G

	hartrees
Energy at 0K	-191.768696
Energy at 298.15K
HF Energy	-191.768696
Nuclear repulsion energy	102.695689

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 B1B95/6-31G

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'	3293	3141	8.57	67.14	0.51	0.67
2	A'	3239	3089	1.76	90.30	0.33	0.49
3	A'	3190	3042	4.99	69.49	0.10	0.19
4	A'	2990	2851	89.89	88.23	0.28	0.43
5	A'	1755	1674	158.66	88.19	0.33	0.50
6	A'	1710	1631	28.86	3.81	0.12	0.22
7	A'	1493	1424	8.58	10.02	0.48	0.65
8	A'	1427	1361	7.76	18.28	0.46	0.63
9	A'	1331	1270	2.26	10.57	0.34	0.51
10	A'	1212	1156	31.44	11.95	0.64	0.78
11	A'	955	911	22.13	1.14	0.11	0.20
12	A'	581	554	8.01	6.89	0.38	0.55
13	A'	320	305	10.00	0.64	0.29	0.45
14	A"	1060	1011	2.37	1.59	0.75	0.86
15	A"	1051	1003	26.85	5.21	0.75	0.86
16	A"	1027	979	46.93	1.93	0.75	0.86
17	A"	626	597	12.55	5.75	0.75	0.86
18	A"	183	175	5.09	1.30	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13721.1 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13085.8 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 B1B95/6-31G

A	B	C
1.60740	0.15424	0.14073

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.136	-0.741
C2	0.000	0.715
C3	1.206	1.295
O4	-1.220	-1.334
H5	0.813	-1.304
H6	-0.919	1.291
H7	1.333	2.370
H8	2.114	0.700

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4629	2.4384	1.2352	1.1035	2.1775	3.4402	2.6725
C2	1.4629		1.3377	2.3850	2.1769	1.0840	2.1244	2.1144
C3	2.4384	1.3377		3.5769	2.6284	2.1242	1.0823	1.0859
O4	1.2352	2.3850	3.5769		2.0329	2.6424	4.4982	3.9057
H5	1.1035	2.1769	2.6284	2.0329		3.1197	3.7102	2.3897
H6	2.1775	1.0840	2.1242	2.6424	3.1197		2.4964	3.0898
H7	3.4402	2.1244	1.0823	4.4982	3.7102	2.4964		1.8432
H8	2.6725	2.1144	1.0859	3.9057	2.3897	3.0898	1.8432

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.014	C1	C2	H6	116.733
C2	C1	O4	124.038	C2	C1	H5	115.325
C2	C3	H7	122.422	C2	C3	H8	121.129
C3	C2	H6	122.254	O4	C1	H5	120.637
H7	C3	H8	116.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.181
2	C	-0.124
3	C	-0.321
4	O	-0.406
5	H	0.134
6	H	0.189
7	H	0.177
8	H	0.171

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

	x	y	z	Total
	2.689	2.273	0.000	3.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.484	-3.007	0.000
y	-3.007	-23.971	0.000
z	0.000	0.000	-24.527

Traceless
	x	y	z
x	-0.235	-3.007	0.000
y	-3.007	0.534	0.000
z	0.000	0.000	-0.299

Polar
3z²-r²	-0.598
x²-y²	-0.513
xy	-3.007
xz	0.000
yz	0.000

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

	x	y	z
x	6.684	1.860	0.000
y	1.860	6.000	0.000
z	0.000	0.000	1.827

<r²> (average value of r²) Å²

<r²>	83.820
(<r²>)^1/2	9.155

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-191.766682
Energy at 298.15K
HF Energy	-191.766682
Nuclear repulsion energy	104.345198

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 B1B95/6-31G

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'	3302	3149	3.82	54.74	0.58	0.74
2	A'	3229	3080	10.68	109.55	0.25	0.40
3	A'	3198	3050	3.75	53.87	0.12	0.21
4	A'	3026	2886	124.48	141.16	0.32	0.48
5	A'	1755	1674	33.09	3.95	0.66	0.80
6	A'	1693	1615	113.35	59.77	0.28	0.43
7	A'	1477	1409	40.63	9.23	0.39	0.56
8	A'	1455	1388	5.22	10.91	0.50	0.67
9	A'	1353	1290	2.24	15.73	0.44	0.61
10	A'	1103	1052	6.22	4.80	0.75	0.86
11	A'	976	931	57.45	5.77	0.24	0.39
12	A'	700	668	10.77	1.10	0.74	0.85
13	A'	294	280	8.61	3.75	0.50	0.67
14	A"	1068	1019	0.58	9.56	0.75	0.86
15	A"	1053	1004	64.55	0.11	0.75	0.86
16	A"	1037	989	0.68	2.17	0.75	0.86
17	A"	586	559	12.34	7.05	0.75	0.86
18	A"	197	188	9.29	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13750.0 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 13113.4 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 B1B95/6-31G

A	B	C
0.75075	0.20954	0.16382

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.891	-0.271
C2	0.000	0.899
C3	1.331	0.761
O4	-0.496	-1.443
H5	-1.970	-0.054
H6	-0.471	1.876
H7	2.001	1.611
H8	1.772	-0.229

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4708	2.4499	1.2372	1.1001	2.1875	3.4506	2.6636
C2	1.4708		1.3378	2.3943	2.1886	1.0844	2.1239	2.1010
C3	2.4499	1.3378		2.8629	3.3998	2.1186	1.0824	1.0847
O4	1.2372	2.3943	2.8629		2.0249	3.3192	3.9451	2.5724
H5	1.1001	2.1886	3.3998	2.0249		2.4440	4.3060	3.7460
H6	2.1875	1.0844	2.1186	3.3192	2.4440		2.4861	3.0764
H7	3.4506	2.1239	1.0824	3.9451	4.3060	2.4861		1.8548
H8	2.6636	2.1010	1.0847	2.5724	3.7460	3.0764	1.8548

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.379	C1	C2	H6	116.961
C2	C1	O4	124.076	C2	C1	H5	115.958
C2	C3	H7	122.348	C2	C3	H8	119.930
C3	C2	H6	121.660	O4	C1	H5	119.966
H7	C3	H8	117.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.177
2	C	-0.155
3	C	-0.291
4	O	-0.403
5	H	0.136
6	H	0.168
7	H	0.170
8	H	0.198

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

	x	y	z	Total
	0.266	2.952	0.000	2.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.723	-0.709	0.000
y	-0.709	-26.447	0.000
z	0.000	0.000	-24.500

Traceless
	x	y	z
x	5.750	-0.709	0.000
y	-0.709	-4.335	0.000
z	0.000	0.000	-1.415

Polar
3z²-r²	-2.830
x²-y²	6.724
xy	-0.709
xz	0.000
yz	0.000

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

	x	y	z
x	6.667	0.483	0.000
y	0.483	5.489	0.000
z	0.000	0.000	1.826

<r²> (average value of r²) Å²

<r²>	74.917
(<r²>)^1/2	8.655

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)