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 B1B95/6-311G**

	hartrees
Energy at 0K	-191.875707
Energy at 298.15K
HF Energy	-191.875707
Nuclear repulsion energy	103.528370

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 B1B95/6-311G**

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'	3254	3124	6.02	67.54	0.53	0.69
2	A'	3204	3076	1.80	106.32	0.34	0.50
3	A'	3155	3029	5.75	76.02	0.13	0.23
4	A'	2900	2785	105.18	108.40	0.28	0.44
5	A'	1828	1755	243.88	59.30	0.44	0.61
6	A'	1704	1636	2.42	33.03	0.19	0.32
7	A'	1454	1396	13.32	5.88	0.61	0.76
8	A'	1391	1336	7.25	19.51	0.42	0.60
9	A'	1295	1243	4.35	6.63	0.26	0.41
10	A'	1173	1126	36.25	11.21	0.55	0.71
11	A'	924	887	20.49	1.21	0.06	0.12
12	A'	575	552	6.25	5.35	0.33	0.50
13	A'	315	302	9.88	0.97	0.36	0.53
14	A"	1044	1002	9.14	1.52	0.75	0.86
15	A"	1033	992	6.74	3.63	0.75	0.86
16	A"	1001	961	47.36	0.81	0.75	0.86
17	A"	614	590	11.02	2.23	0.75	0.86
18	A"	172	165	4.06	1.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13517.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 12977.8 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 B1B95/6-311G**

A	B	C
1.60910	0.15681	0.14288

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.742
C2	0.000	0.719
C3	1.208	1.275
O4	-1.210	-1.315
H5	0.806	-1.303
H6	-0.912	1.304
H7	1.352	2.347
H8	2.100	0.658

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4687	2.4320	1.2030	1.1105	2.1822	3.4350	2.6517
C2	1.4687		1.3293	2.3666	2.1769	1.0833	2.1157	2.1010
C3	2.4320	1.3293		3.5426	2.6088	2.1196	1.0816	1.0848
O4	1.2030	2.3666	3.5426		2.0159	2.6357	4.4686	3.8533
H5	1.1105	2.1769	2.6088	2.0159		3.1221	3.6902	2.3495
H6	2.1822	1.0833	2.1196	2.6357	3.1221		2.4922	3.0804
H7	3.4350	2.1157	1.0816	4.4686	3.6902	2.4922		1.8470
H8	2.6517	2.1010	1.0848	3.8533	2.3495	3.0804	1.8470

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.650	C1	C2	H6	116.733
C2	C1	O4	124.396	C2	C1	H5	114.420
C2	C3	H7	122.365	C2	C3	H8	120.650
C3	C2	H6	122.618	O4	C1	H5	121.184
H7	C3	H8	116.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.190
2	C	-0.192
3	C	-0.192
4	O	-0.294
5	H	0.075
6	H	0.135
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
	2.399	2.022	0.000	3.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.181	-2.565	0.000
y	-2.565	-23.747	0.000
z	0.000	0.000	-24.688

Traceless
	x	y	z
x	0.037	-2.565	0.000
y	-2.565	0.688	0.000
z	0.000	0.000	-0.725

Polar
3z²-r²	-1.450
x²-y²	-0.434
xy	-2.565
xz	0.000
yz	0.000

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

	x	y	z
x	6.947	1.658	0.000
y	1.658	6.291	0.000
z	0.000	0.000	2.616

<r²> (average value of r²) Å²

<r²>	82.756
(<r²>)^1/2	9.097

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-191.873249
Energy at 298.15K
HF Energy	-191.873249
Nuclear repulsion energy	105.179305

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 B1B95/6-311G**

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'	3265	3135	2.46	57.54	0.62	0.76
2	A'	3193	3066	10.71	123.72	0.27	0.43
3	A'	3165	3039	5.20	59.35	0.15	0.25
4	A'	2931	2814	149.68	175.56	0.31	0.47
5	A'	1828	1755	122.14	13.73	0.61	0.76
6	A'	1695	1627	66.27	46.27	0.19	0.33
7	A'	1436	1379	34.09	8.02	0.72	0.83
8	A'	1425	1368	13.35	7.85	0.26	0.41
9	A'	1314	1262	2.45	15.74	0.38	0.55
10	A'	1068	1026	5.07	4.48	0.69	0.82
11	A'	943	906	62.48	4.11	0.18	0.30
12	A'	686	659	11.59	0.79	0.71	0.83
13	A'	290	278	7.20	3.42	0.45	0.62
14	A"	1047	1005	3.30	8.19	0.75	0.86
15	A"	1033	992	32.79	0.16	0.75	0.86
16	A"	1016	975	18.56	0.29	0.75	0.86
17	A"	566	543	10.94	3.85	0.75	0.86
18	A"	180	173	7.42	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13540.4 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 13000.1 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 B1B95/6-311G**

A	B	C
0.76722	0.21182	0.16599

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.885	-0.288
C2	0.000	0.898
C3	1.322	0.761
O4	-0.490	-1.426
H5	-1.971	-0.070
H6	-0.473	1.873
H7	1.989	1.612
H8	1.756	-0.232

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4796	2.4433	1.2039	1.1075	2.1999	3.4455	2.6413
C2	1.4796		1.3287	2.3742	2.1957	1.0839	2.1136	2.0875
C3	2.4433	1.3287		2.8395	3.3958	2.1111	1.0815	1.0833
O4	1.2039	2.3742	2.8395		2.0071	3.2984	3.9208	2.5435
H5	1.1075	2.1957	3.3958	2.0071		2.4535	4.3026	3.7300
H6	2.1999	1.0839	2.1111	3.2984	2.4535		2.4760	3.0653
H7	3.4455	2.1136	1.0815	3.9208	4.3026	2.4760		1.8581
H8	2.6413	2.0875	1.0833	2.5435	3.7300	3.0653	1.8581

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.834	C1	C2	H6	117.393
C2	C1	O4	124.119	C2	C1	H5	115.395
C2	C3	H7	122.218	C2	C3	H8	119.525
C3	C2	H6	121.773	O4	C1	H5	120.485
H7	C3	H8	118.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.190
2	C	-0.240
3	C	-0.152
4	O	-0.292
5	H	0.084
6	H	0.123
7	H	0.137
8	H	0.150

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

	x	y	z	Total
	0.208	2.609	0.000	2.618
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.043	-0.613	0.000
y	-0.613	-25.866	0.000
z	0.000	0.000	-24.663

Traceless
	x	y	z
x	5.221	-0.613	0.000
y	-0.613	-3.513	0.000
z	0.000	0.000	-1.708

Polar
3z²-r²	-3.416
x²-y²	5.823
xy	-0.613
xz	0.000
yz	0.000

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

	x	y	z
x	7.116	0.433	0.000
y	0.433	5.649	0.000
z	0.000	0.000	2.603

<r²> (average value of r²) Å²

<r²>	74.168
(<r²>)^1/2	8.612

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)