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 B97D3/6-311G*

	hartrees
Energy at 0K	-191.841485
Energy at 298.15K
HF Energy	-191.841485
Nuclear repulsion energy	102.606902

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 B97D3/6-311G*

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'	3169	3169	15.64	71.76	0.54	0.70
2	A'	3117	3117	6.36	114.65	0.35	0.51
3	A'	3077	3077	14.01	77.20	0.13	0.24
4	A'	2783	2783	144.09	119.70	0.30	0.46
5	A'	1729	1729	219.26	55.41	0.46	0.63
6	A'	1640	1640	2.41	24.63	0.18	0.31
7	A'	1435	1435	9.28	5.86	0.59	0.74
8	A'	1369	1369	7.31	20.73	0.43	0.61
9	A'	1278	1278	3.06	8.20	0.24	0.39
10	A'	1148	1148	34.93	10.87	0.53	0.69
11	A'	906	906	23.84	1.35	0.06	0.12
12	A'	562	562	5.02	6.63	0.34	0.51
13	A'	320	320	8.74	1.17	0.37	0.54
14	A"	1014	1014	13.00	1.08	0.75	0.86
15	A"	989	989	10.17	3.84	0.75	0.86
16	A"	950	950	39.12	0.96	0.75	0.86
17	A"	592	592	9.84	2.11	0.75	0.86
18	A"	169	169	3.04	1.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13121.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13121.4 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 B97D3/6-311G*

A	B	C
1.59568	0.15367	0.14017

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.748
C2	0.000	0.721
C3	1.213	1.295
O4	-1.218	-1.332
H5	0.817	-1.313
H6	-0.921	1.306
H7	1.347	2.375
H8	2.121	0.688

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4767	2.4567	1.2162	1.1205	2.1935	3.4640	2.6880
C2	1.4767		1.3424	2.3870	2.1914	1.0908	2.1334	2.1213
C3	2.4567	1.3424		3.5794	2.6375	2.1341	1.0886	1.0916
O4	1.2162	2.3870	3.5794		2.0348	2.6548	4.5081	3.9026
H5	1.1205	2.1914	2.6375	2.0348		3.1426	3.7258	2.3884
H6	2.1935	1.0908	2.1341	2.6548	3.1426		2.5070	3.1037
H7	3.4640	2.1334	1.0886	4.5081	3.7258	2.5070		1.8561
H8	2.6880	2.1213	1.0916	3.9026	2.3884	3.1037	1.8561

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.186	C1	C2	H6	116.570
C2	C1	O4	124.570	C2	C1	H5	114.385
C2	C3	H7	122.355	C2	C3	H8	120.925
C3	C2	H6	122.244	O4	C1	H5	121.045
H7	C3	H8	116.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.099
2	C	-0.201
3	C	-0.384
4	O	-0.283
5	H	0.135
6	H	0.199
7	H	0.222
8	H	0.213

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

	x	y	z	Total
	2.324	2.083	0.000	3.121
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.245	-2.445	0.000
y	-2.445	-23.823	0.000
z	0.000	0.000	-24.828

Traceless
	x	y	z
x	0.081	-2.445	0.000
y	-2.445	0.714	0.000
z	0.000	0.000	-0.794

Polar
3z²-r²	-1.588
x²-y²	-0.422
xy	-2.445
xz	0.000
yz	0.000

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

	x	y	z
x	7.128	1.727	0.000
y	1.727	6.667	0.000
z	0.000	0.000	2.576

<r²> (average value of r²) Å²

<r²>	84.118
(<r²>)^1/2	9.172

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-191.838802
Energy at 298.15K
HF Energy	-191.838802
Nuclear repulsion energy	104.078424

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 B97D3/6-311G*

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'	3183	3183	8.85	58.83	0.67	0.80
2	A'	3103	3103	17.52	158.85	0.22	0.36
3	A'	3087	3087	17.39	39.40	0.31	0.47
4	A'	2808	2808	204.11	194.04	0.33	0.49
5	A'	1738	1738	97.67	11.60	0.68	0.81
6	A'	1624	1624	77.99	45.84	0.23	0.37
7	A'	1413	1413	41.64	8.66	0.67	0.80
8	A'	1405	1405	1.40	9.19	0.27	0.43
9	A'	1295	1295	3.15	16.32	0.37	0.54
10	A'	1056	1056	5.21	4.83	0.66	0.79
11	A'	909	909	60.97	4.87	0.18	0.31
12	A'	673	673	8.24	0.77	0.73	0.85
13	A'	285	285	6.55	3.77	0.46	0.63
14	A"	1005	1005	19.00	5.65	0.75	0.86
15	A"	1001	1001	13.52	2.28	0.75	0.86
16	A"	962	962	20.08	0.98	0.75	0.86
17	A"	538	538	9.70	4.66	0.75	0.86
18	A"	185	185	6.56	0.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13135.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13135.2 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 B97D3/6-311G*

A	B	C
0.76350	0.20493	0.16156

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.296
C2	0.000	0.898
C3	1.337	0.787
O4	-0.503	-1.450
H5	-1.982	-0.066
H6	-0.487	1.875
H7	1.991	1.657
H8	1.803	-0.198

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4877	2.4743	1.2167	1.1180	2.2075	3.4785	2.6924
C2	1.4877		1.3418	2.4011	2.2038	1.0920	2.1305	2.1100
C3	2.4743	1.3418		2.8961	3.4268	2.1245	1.0886	1.0895
O4	1.2167	2.4011	2.8961		2.0259	3.3251	3.9840	2.6234
H5	1.1180	2.2038	3.4268	2.0259		2.4495	4.3301	3.7871
H6	2.2075	1.0920	2.1245	3.3251	2.4495		2.4875	3.0893
H7	3.4785	2.1305	1.0886	3.9840	4.3301	2.4875		1.8651
H8	2.6924	2.1100	1.0895	2.6234	3.7871	3.0893	1.8651

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.883	C1	C2	H6	116.851
C2	C1	O4	124.907	C2	C1	H5	114.764
C2	C3	H7	122.129	C2	C3	H8	120.061
C3	C2	H6	121.266	O4	C1	H5	120.330
H7	C3	H8	117.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.092
2	C	-0.245
3	C	-0.338
4	O	-0.278
5	H	0.143
6	H	0.188
7	H	0.214
8	H	0.224

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

	x	y	z	Total
	0.340	2.616	0.000	2.638
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.348	-0.572	0.000
y	-0.572	-25.855	0.000
z	0.000	0.000	-24.802

Traceless
	x	y	z
x	4.980	-0.572	0.000
y	-0.572	-3.280	0.000
z	0.000	0.000	-1.700

Polar
3z²-r²	-3.400
x²-y²	5.507
xy	-0.572
xz	0.000
yz	0.000

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

	x	y	z
x	7.440	0.559	0.000
y	0.559	5.953	0.000
z	0.000	0.000	2.563

<r²> (average value of r²) Å²

<r²>	75.841
(<r²>)^1/2	8.709

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)