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/Def2TZVPP

	hartrees
Energy at 0K	-191.875512
Energy at 298.15K
HF Energy	-191.875512
Nuclear repulsion energy	102.825489

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/Def2TZVPP

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'	3177	3133	7.47	69.79	0.52	0.68
2	A'	3122	3079	3.38	109.89	0.30	0.46
3	A'	3083	3041	8.11	88.13	0.11	0.19
4	A'	2793	2755	115.22	118.64	0.28	0.44
5	A'	1716	1692	232.25	65.10	0.42	0.59
6	A'	1633	1611	2.45	34.54	0.15	0.26
7	A'	1427	1408	9.93	5.90	0.52	0.68
8	A'	1362	1343	5.98	21.88	0.33	0.49
9	A'	1275	1257	2.64	9.40	0.20	0.33
10	A'	1147	1131	37.55	11.66	0.60	0.75
11	A'	905	892	21.61	1.57	0.02	0.04
12	A'	562	555	4.01	6.80	0.27	0.42
13	A'	320	315	8.92	1.27	0.32	0.49
14	A"	1015	1001	12.04	0.63	0.75	0.86
15	A"	998	984	4.74	2.81	0.75	0.86
16	A"	968	955	36.38	1.32	0.75	0.86
17	A"	597	589	8.79	0.88	0.75	0.86
18	A"	165	163	3.45	0.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13132.2 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12952.2 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/Def2TZVPP

A	B	C
1.59869	0.15448	0.14087

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.745
C2	0.000	0.721
C3	1.213	1.288
O4	-1.217	-1.328
H5	0.815	-1.307
H6	-0.916	1.308
H7	1.351	2.365
H8	2.113	0.675

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4732	2.4479	1.2154	1.1174	2.1905	3.4533	2.6719
C2	1.4732		1.3393	2.3829	2.1853	1.0881	2.1279	2.1135
C3	2.4479	1.3393		3.5707	2.6254	2.1295	1.0859	1.0889
O4	1.2154	2.3829	3.5707		2.0321	2.6528	4.4980	3.8859
H5	1.1174	2.1853	2.6254	2.0321		3.1358	3.7110	2.3690
H6	2.1905	1.0881	2.1295	2.6528	3.1358		2.5012	3.0946
H7	3.4533	2.1279	1.0859	4.4980	3.7110	2.5012		1.8545
H8	2.6719	2.1135	1.0889	3.8859	2.3690	3.0946	1.8545

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.931	C1	C2	H6	116.777
C2	C1	O4	124.550	C2	C1	H5	114.339
C2	C3	H7	122.318	C2	C3	H8	120.660
C3	C2	H6	122.292	O4	C1	H5	121.111
H7	C3	H8	117.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.143
2	C	-0.075
3	C	-0.116
4	O	-0.256
5	H	0.031
6	H	0.089
7	H	0.100
8	H	0.084

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

	x	y	z	Total
	2.416	2.165	0.000	3.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.654	-2.532	0.000
y	-2.532	-24.093	0.000
z	0.000	0.000	-24.829

Traceless
	x	y	z
x	-0.194	-2.532	0.000
y	-2.532	0.649	0.000
z	0.000	0.000	-0.455

Polar
3z²-r²	-0.910
x²-y²	-0.562
xy	-2.532
xz	0.000
yz	0.000

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

	x	y	z
x	7.609	1.808	0.000
y	1.808	7.215	0.000
z	0.000	0.000	3.634

<r²> (average value of r²) Å²

<r²>	83.902
(<r²>)^1/2	9.160

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-191.871967
Energy at 298.15K
HF Energy	-191.871967
Nuclear repulsion energy	104.217590

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/Def2TZVPP

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'	3187	3144	3.58	57.02	0.63	0.77
2	A'	3107	3065	13.37	155.97	0.20	0.33
3	A'	3092	3050	9.60	50.49	0.18	0.31
4	A'	2818	2779	167.02	189.01	0.30	0.46
5	A'	1726	1702	97.67	13.84	0.69	0.82
6	A'	1616	1594	80.38	56.92	0.18	0.30
7	A'	1409	1390	40.96	8.09	0.55	0.71
8	A'	1398	1379	0.55	10.58	0.20	0.34
9	A'	1291	1273	2.85	18.00	0.32	0.48
10	A'	1054	1039	4.31	4.32	0.67	0.80
11	A'	908	896	61.60	6.37	0.13	0.23
12	A'	671	662	8.93	0.88	0.75	0.85
13	A'	284	280	6.47	3.80	0.42	0.59
14	A"	1011	997	10.70	4.62	0.75	0.86
15	A"	1002	989	17.72	1.32	0.75	0.86
16	A"	980	967	17.10	0.79	0.75	0.86
17	A"	537	529	8.53	2.10	0.75	0.86
18	A"	157	154	5.60	0.29	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13123.1 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12943.3 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/Def2TZVPP

A	B	C
0.76856	0.20492	0.16178

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.886	-0.298
C2	0.000	0.894
C3	1.335	0.792
O4	-0.501	-1.451
H5	-1.977	-0.067
H6	-0.491	1.866
H7	1.976	1.668
H8	1.808	-0.188

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4848	2.4739	1.2159	1.1149	2.1993	3.4722	2.6961
C2	1.4848		1.3389	2.3974	2.1982	1.0891	2.1222	2.1063
C3	2.4739	1.3389		2.8980	3.4216	2.1185	1.0859	1.0872
O4	1.2159	2.3974	2.8980		2.0231	3.3167	3.9827	2.6315
H5	1.1149	2.1982	3.4216	2.0231		2.4385	4.3171	3.7865
H6	2.1993	1.0891	2.1185	3.3167	2.4385		2.4746	3.0822
H7	3.4722	2.1222	1.0859	3.9827	4.3171	2.4746		1.8634
H8	2.6961	2.1063	1.0872	2.6315	3.7865	3.0822	1.8634

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.269	C1	C2	H6	116.565
C2	C1	O4	124.876	C2	C1	H5	114.726
C2	C3	H7	121.792	C2	C3	H8	120.141
C3	C2	H6	121.166	O4	C1	H5	120.398
H7	C3	H8	118.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.151
2	C	-0.106
3	C	-0.110
4	O	-0.264
5	H	0.042
6	H	0.085
7	H	0.101
8	H	0.102

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

	x	y	z	Total
	0.339	2.687	0.000	2.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.571	-0.599	0.000
y	-0.599	-26.298	0.000
z	0.000	0.000	-24.805

Traceless
	x	y	z
x	4.981	-0.599	0.000
y	-0.599	-3.611	0.000
z	0.000	0.000	-1.370

Polar
3z²-r²	-2.741
x²-y²	5.728
xy	-0.599
xz	0.000
yz	0.000

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

	x	y	z
x	7.877	0.649	0.000
y	0.649	6.508	0.000
z	0.000	0.000	3.623

<r²> (average value of r²) Å²

<r²>	75.881
(<r²>)^1/2	8.711

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B97D3/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)