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/TZVP

	hartrees
Energy at 0K	-191.866438
Energy at 298.15K
HF Energy	-191.866438
Nuclear repulsion energy	102.721409

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/TZVP

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'	3178	3132	8.01	71.54	0.52	0.69
2	A'	3124	3079	3.45	109.38	0.31	0.48
3	A'	3084	3040	8.09	88.56	0.12	0.21
4	A'	2795	2755	120.97	120.67	0.30	0.46
5	A'	1715	1690	233.64	67.87	0.40	0.57
6	A'	1634	1611	2.37	33.74	0.15	0.26
7	A'	1430	1409	9.99	6.21	0.53	0.69
8	A'	1367	1347	6.65	22.82	0.36	0.53
9	A'	1277	1258	2.25	9.65	0.21	0.35
10	A'	1147	1130	37.33	12.02	0.60	0.75
11	A'	904	891	24.70	1.28	0.02	0.05
12	A'	564	556	4.31	6.75	0.32	0.48
13	A'	321	316	8.90	1.23	0.34	0.51
14	A"	1013	998	12.74	1.34	0.75	0.86
15	A"	991	977	7.52	3.43	0.75	0.86
16	A"	965	951	40.02	1.00	0.75	0.86
17	A"	595	587	9.68	1.37	0.75	0.86
18	A"	167	164	3.54	1.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13135.1 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12946.0 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/TZVP

A	B	C
1.59618	0.15417	0.14059

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.150	-0.746
C2	0.000	0.721
C3	1.214	1.290
O4	-1.218	-1.330
H5	0.816	-1.309
H6	-0.917	1.308
H7	1.348	2.369
H8	2.116	0.679

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4742	2.4501	1.2173	1.1181	2.1920	3.4559	2.6771
C2	1.4742		1.3403	2.3852	2.1880	1.0889	2.1290	2.1167
C3	2.4501	1.3403		3.5743	2.6297	2.1310	1.0869	1.0899
O4	1.2173	2.3852	3.5743		2.0336	2.6546	4.5015	3.8928
H5	1.1181	2.1880	2.6297	2.0336		3.1387	3.7162	2.3763
H6	2.1920	1.0889	2.1310	2.6546	3.1387		2.5018	3.0980
H7	3.4559	2.1290	1.0869	4.5015	3.7162	2.5018		1.8555
H8	2.6771	2.1167	1.0899	3.8928	2.3763	3.0980	1.8555

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.966	C1	C2	H6	116.758
C2	C1	O4	124.523	C2	C1	H5	114.436
C2	C3	H7	122.251	C2	C3	H8	120.798
C3	C2	H6	122.276	O4	C1	H5	121.040
H7	C3	H8	116.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.071
2	C	-0.017
3	C	-0.228
4	O	-0.253
5	H	0.039
6	H	0.130
7	H	0.129
8	H	0.129

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

	x	y	z	Total
	2.468	2.190	0.000	3.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.746	-2.669	0.000
y	-2.669	-24.155	0.000
z	0.000	0.000	-24.930

Traceless
	x	y	z
x	-0.204	-2.669	0.000
y	-2.669	0.683	0.000
z	0.000	0.000	-0.479

Polar
3z²-r²	-0.958
x²-y²	-0.591
xy	-2.669
xz	0.000
yz	0.000

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

	x	y	z
x	7.568	1.891	0.000
y	1.891	7.000	0.000
z	0.000	0.000	3.279

<r²> (average value of r²) Å²

<r²>	84.096
(<r²>)^1/2	9.170

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-191.863155
Energy at 298.15K
HF Energy	-191.863155
Nuclear repulsion energy	104.098994

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/TZVP

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'	3188	3142	3.76	57.56	0.64	0.78
2	A'	3109	3064	13.36	157.29	0.21	0.35
3	A'	3094	3049	9.29	50.08	0.20	0.33
4	A'	2820	2779	169.93	193.23	0.31	0.48
5	A'	1726	1701	99.91	14.18	0.68	0.81
6	A'	1617	1594	85.24	59.06	0.18	0.31
7	A'	1411	1390	39.90	9.19	0.62	0.76
8	A'	1404	1384	1.50	10.97	0.21	0.35
9	A'	1294	1275	2.72	17.88	0.34	0.50
10	A'	1055	1040	4.82	4.44	0.70	0.82
11	A'	906	893	63.81	5.94	0.16	0.28
12	A'	673	664	7.66	1.00	0.74	0.85
13	A'	284	280	6.46	4.25	0.47	0.64
14	A"	1009	995	13.04	6.02	0.75	0.86
15	A"	1001	986	18.61	1.58	0.75	0.86
16	A"	975	961	20.01	0.81	0.75	0.86
17	A"	536	529	9.42	3.07	0.75	0.86
18	A"	163	161	6.27	0.29	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13132.6 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12943.5 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/TZVP

A	B	C
0.76836	0.20417	0.16131

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.298
C2	0.000	0.894
C3	1.336	0.795
O4	-0.502	-1.454
H5	-1.977	-0.067
H6	-0.494	1.866
H7	1.976	1.673
H8	1.813	-0.183

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4854	2.4764	1.2177	1.1155	2.1991	3.4754	2.7020
C2	1.4854		1.3398	2.4009	2.1987	1.0900	2.1241	2.1091
C3	2.4764	1.3398		2.9044	3.4239	2.1202	1.0869	1.0882
O4	1.2177	2.4009	2.9044		2.0245	3.3195	3.9901	2.6414
H5	1.1155	2.1987	3.4239	2.0245		2.4368	4.3196	3.7927
H6	2.1991	1.0900	2.1202	3.3195	2.4368		2.4771	3.0856
H7	3.4754	2.1241	1.0869	3.9901	4.3196	2.4771		1.8637
H8	2.7020	2.1091	1.0882	2.6414	3.7927	3.0856	1.8637

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.379	C1	C2	H6	116.439
C2	C1	O4	125.003	C2	C1	H5	114.680
C2	C3	H7	121.811	C2	C3	H8	120.263
C3	C2	H6	121.182	O4	C1	H5	120.317
H7	C3	H8	117.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.101
2	C	-0.083
3	C	-0.191
4	O	-0.257
5	H	0.043
6	H	0.123
7	H	0.121
8	H	0.142

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

	x	y	z	Total
	0.357	2.755	0.000	2.779
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.510	-0.596	0.000
y	-0.596	-26.424	0.000
z	0.000	0.000	-24.889

Traceless
	x	y	z
x	5.146	-0.596	0.000
y	-0.596	-3.725	0.000
z	0.000	0.000	-1.422

Polar
3z²-r²	-2.843
x²-y²	5.914
xy	-0.596
xz	0.000
yz	0.000

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

	x	y	z
x	7.740	0.599	0.000
y	0.599	6.345	0.000
z	0.000	0.000	3.269

<r²> (average value of r²) Å²

<r²>	76.087
(<r²>)^1/2	8.723

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)