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 B1B95/6-31+G**

	hartrees
Energy at 0K	-191.838880
Energy at 298.15K
HF Energy	-191.838880
Nuclear repulsion energy	103.199868

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 B1B95/6-31+G**

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'	3276	3134	4.66	70.89	0.53	0.70
2	A'	3225	3085	1.27	101.18	0.31	0.48
3	A'	3176	3038	4.87	78.51	0.13	0.23
4	A'	2938	2811	89.84	104.31	0.32	0.48
5	A'	1822	1743	278.24	91.61	0.37	0.54
6	A'	1708	1634	2.10	48.89	0.11	0.20
7	A'	1461	1398	13.08	6.53	0.52	0.69
8	A'	1395	1334	5.54	22.64	0.36	0.53
9	A'	1300	1243	3.42	9.24	0.19	0.31
10	A'	1183	1132	38.32	12.66	0.65	0.78
11	A'	929	888	20.50	1.34	0.01	0.01
12	A'	574	549	5.80	5.65	0.24	0.38
13	A'	318	304	10.53	1.02	0.34	0.50
14	A"	1037	992	12.08	1.71	0.75	0.86
15	A"	1028	983	5.54	3.49	0.75	0.86
16	A"	1002	959	51.27	2.09	0.75	0.86
17	A"	611	585	12.09	1.35	0.75	0.86
18	A"	170	162	4.64	0.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13575.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12986.2 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 B1B95/6-31+G**

A	B	C
1.59995	0.15593	0.14208

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.741
C2	0.000	0.720
C3	1.213	1.277
O4	-1.216	-1.317
H5	0.802	-1.310
H6	-0.912	1.308
H7	1.356	2.350
H8	2.108	0.660

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4689	2.4355	1.2115	1.1098	2.1858	3.4392	2.6580
C2	1.4689		1.3349	2.3726	2.1831	1.0849	2.1207	2.1087
C3	2.4355	1.3349		3.5540	2.6195	2.1253	1.0832	1.0863
O4	1.2115	2.3726	3.5540		2.0186	2.6425	4.4798	3.8680
H5	1.1098	2.1831	2.6195	2.0186		3.1293	3.7024	2.3641
H6	2.1858	1.0849	2.1253	2.6425	3.1293		2.4962	3.0883
H7	3.4392	2.1207	1.0832	4.4798	3.7024	2.4962		1.8495
H8	2.6580	2.1087	1.0863	3.8680	2.3641	3.0883	1.8495

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.527	C1	C2	H6	116.923
C2	C1	O4	124.264	C2	C1	H5	114.975
C2	C3	H7	122.231	C2	C3	H8	120.796
C3	C2	H6	122.549	O4	C1	H5	120.761
H7	C3	H8	116.974

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.017
2	C	0.123
3	C	-0.376
4	O	-0.390
5	H	0.120
6	H	0.175
7	H	0.169
8	H	0.161

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

	x	y	z	Total
	2.665	2.203	0.000	3.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.759	-2.880	0.000
y	-2.880	-24.087	0.000
z	0.000	0.000	-25.105

Traceless
	x	y	z
x	-0.163	-2.880	0.000
y	-2.880	0.845	0.000
z	0.000	0.000	-0.682

Polar
3z²-r²	-1.365
x²-y²	-0.672
xy	-2.880
xz	0.000
yz	0.000

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

	x	y	z
x	7.514	1.902	0.000
y	1.902	6.768	0.000
z	0.000	0.000	3.453

<r²> (average value of r²) Å²

<r²>	83.411
(<r²>)^1/2	9.133

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-191.835642
Energy at 298.15K
HF Energy	-191.835642
Nuclear repulsion energy	104.774127

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 B1B95/6-31+G**

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'	3286	3144	1.65	57.77	0.62	0.77
2	A'	3211	3072	10.40	128.81	0.25	0.40
3	A'	3184	3046	4.41	59.75	0.16	0.27
4	A'	2968	2840	130.66	171.60	0.32	0.49
5	A'	1821	1742	139.28	22.31	0.61	0.76
6	A'	1699	1626	72.10	66.74	0.13	0.24
7	A'	1441	1379	39.19	7.45	0.75	0.86
8	A'	1429	1367	6.35	9.74	0.17	0.29
9	A'	1315	1258	2.19	19.16	0.29	0.45
10	A'	1071	1024	4.64	4.05	0.73	0.84
11	A'	949	908	63.48	6.32	0.13	0.23
12	A'	685	655	12.20	1.02	0.75	0.86
13	A'	285	273	7.22	3.74	0.40	0.57
14	A"	1041	996	3.13	7.03	0.75	0.86
15	A"	1027	982	49.63	0.76	0.75	0.86
16	A"	1015	971	7.41	0.61	0.75	0.86
17	A"	560	536	11.96	2.05	0.75	0.86
18	A"	159	152	7.59	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13573.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12984.2 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 B1B95/6-31+G**

A	B	C
0.76400	0.20969	0.16453

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.887	-0.287
C2	0.000	0.897
C3	1.328	0.767
O4	-0.495	-1.434
H5	-1.973	-0.073
H6	-0.476	1.872
H7	1.987	1.627
H8	1.775	-0.222

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4790	2.4535	1.2126	1.1068	2.1977	3.4530	2.6629
C2	1.4790		1.3345	2.3822	2.1985	1.0856	2.1167	2.0976
C3	2.4535	1.3345		2.8577	3.4067	2.1158	1.0832	1.0849
O4	1.2126	2.3822	2.8577		2.0098	3.3060	3.9403	2.5727
H5	1.1068	2.1985	3.4067	2.0098		2.4545	4.3094	3.7510
H6	2.1977	1.0856	2.1158	3.3060	2.4545		2.4748	3.0741
H7	3.4530	2.1167	1.0832	3.9403	4.3094	2.4748		1.8610
H8	2.6629	2.0976	1.0849	2.5727	3.7510	3.0741	1.8610

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.307	C1	C2	H6	117.118
C2	C1	O4	124.222	C2	C1	H5	115.727
C2	C3	H7	121.865	C2	C3	H8	119.866
C3	C2	H6	121.575	O4	C1	H5	120.050
H7	C3	H8	118.269

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.070
2	C	0.052
3	C	-0.355
4	O	-0.395
5	H	0.121
6	H	0.156
7	H	0.163
8	H	0.188

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

	x	y	z	Total
	0.254	2.853	0.000	2.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.086	-0.700	0.000
y	-0.700	-26.556	0.000
z	0.000	0.000	-25.069

Traceless
	x	y	z
x	5.726	-0.700	0.000
y	-0.700	-3.978	0.000
z	0.000	0.000	-1.749

Polar
3z²-r²	-3.497
x²-y²	6.469
xy	-0.700
xz	0.000
yz	0.000

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

	x	y	z
x	7.446	0.505	0.000
y	0.505	6.189	0.000
z	0.000	0.000	3.437

<r²> (average value of r²) Å²

<r²>	74.913
(<r²>)^1/2	8.655

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)