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 HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-191.706764
Energy at 298.15K
HF Energy	-191.706764
Nuclear repulsion energy	103.131818

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 HSEh1PBE/6-31G**

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'	3273	3123	4.88	64.99	0.54	0.70
2	A'	3220	3073	1.54	95.29	0.31	0.48
3	A'	3173	3028	4.65	69.57	0.10	0.19
4	A'	2913	2780	99.77	86.64	0.28	0.44
5	A'	1838	1754	219.22	59.17	0.39	0.56
6	A'	1714	1636	2.77	28.21	0.20	0.34
7	A'	1464	1397	12.11	6.40	0.54	0.70
8	A'	1401	1337	6.93	21.43	0.45	0.62
9	A'	1301	1241	4.09	6.74	0.34	0.51
10	A'	1181	1127	35.51	11.98	0.63	0.77
11	A'	930	887	19.68	1.26	0.12	0.22
12	A'	576	550	6.33	5.24	0.35	0.51
13	A'	318	303	9.48	0.90	0.36	0.53
14	A"	1046	998	7.69	2.70	0.75	0.86
15	A"	1029	982	8.29	3.88	0.75	0.86
16	A"	999	953	41.71	0.42	0.75	0.86
17	A"	613	585	8.90	4.44	0.75	0.86
18	A"	174	166	3.97	1.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13580.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12959.8 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 HSEh1PBE/6-31G**

A	B	C
1.59883	0.15570	0.14189

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.743
C2	0.000	0.720
C3	1.212	1.279
O4	-1.216	-1.319
H5	0.811	-1.305
H6	-0.915	1.307
H7	1.356	2.354
H8	2.109	0.663

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4703	2.4384	1.2111	1.1140	2.1875	3.4444	2.6615
C2	1.4703		1.3350	2.3740	2.1807	1.0869	2.1239	2.1100
C3	2.4384	1.3350		3.5562	2.6144	2.1270	1.0851	1.0882
O4	1.2111	2.3740	3.5562		2.0273	2.6434	4.4845	3.8711
H5	1.1140	2.1807	2.6144	2.0273		3.1302	3.6993	2.3570
H6	2.1875	1.0869	2.1270	2.6434	3.1302		2.5005	3.0917
H7	3.4444	2.1239	1.0851	4.4845	3.6993	2.5005		1.8518
H8	2.6615	2.1100	1.0882	3.8711	2.3570	3.0917	1.8518

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.656	C1	C2	H6	116.815
C2	C1	O4	124.303	C2	C1	H5	114.388
C2	C3	H7	122.380	C2	C3	H8	120.750
C3	C2	H6	122.529	O4	C1	H5	121.308
H7	C3	H8	116.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.266
2	C	-0.115
3	C	-0.273
4	O	-0.413
5	H	0.087
6	H	0.150
7	H	0.153
8	H	0.145

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

	x	y	z	Total
	2.403	2.072	0.000	3.173
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.888	-2.506	0.000
y	-2.506	-23.490	0.000
z	0.000	0.000	-24.370

Traceless
	x	y	z
x	0.043	-2.506	0.000
y	-2.506	0.639	0.000
z	0.000	0.000	-0.681

Polar
3z²-r²	-1.363
x²-y²	-0.397
xy	-2.506
xz	0.000
yz	0.000

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

	x	y	z
x	6.709	1.676	0.000
y	1.676	6.147	0.000
z	0.000	0.000	2.131

<r²> (average value of r²) Å²

<r²>	83.050
(<r²>)^1/2	9.113

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-191.704081
Energy at 298.15K
HF Energy	-191.704081
Nuclear repulsion energy	104.780924

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 HSEh1PBE/6-31G**

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'	3285	3134	1.69	53.64	0.64	0.78
2	A'	3206	3060	9.83	117.91	0.23	0.38
3	A'	3182	3036	4.44	51.04	0.14	0.24
4	A'	2946	2811	143.74	145.62	0.32	0.48
5	A'	1835	1751	105.60	13.19	0.49	0.66
6	A'	1704	1626	66.66	44.55	0.22	0.37
7	A'	1446	1380	26.46	9.88	0.71	0.83
8	A'	1431	1365	18.81	7.80	0.25	0.40
9	A'	1318	1258	2.30	15.97	0.44	0.61
10	A'	1070	1021	5.01	4.89	0.73	0.84
11	A'	954	911	60.87	4.77	0.21	0.34
12	A'	687	655	11.19	0.67	0.74	0.85
13	A'	288	275	7.38	3.07	0.47	0.64
14	A"	1046	998	5.46	9.52	0.75	0.86
15	A"	1034	987	28.98	0.46	0.75	0.86
16	A"	1010	964	15.10	0.16	0.75	0.86
17	A"	566	540	7.87	6.51	0.75	0.86
18	A"	183	175	7.49	0.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13594.9 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12973.6 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 HSEh1PBE/6-31G**

A	B	C
0.75967	0.21065	0.16492

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.284
C2	0.000	0.900
C3	1.327	0.760
O4	-0.494	-1.431
H5	-1.976	-0.062
H6	-0.472	1.880
H7	1.998	1.613
H8	1.761	-0.236

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4799	2.4492	1.2125	1.1107	2.2036	3.4540	2.6495
C2	1.4799		1.3348	2.3823	2.1977	1.0877	2.1218	2.0956
C3	2.4492	1.3348		2.8491	3.4044	2.1192	1.0850	1.0867
O4	1.2125	2.3823	2.8491		2.0179	3.3107	3.9339	2.5518
H5	1.1107	2.1977	3.4044	2.0179		2.4562	4.3130	3.7414
H6	2.2036	1.0877	2.1192	3.3107	2.4562		2.4846	3.0762
H7	3.4540	2.1218	1.0850	3.9339	4.3130	2.4846		1.8643
H8	2.6495	2.0956	1.0867	2.5518	3.7414	3.0762	1.8643

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.870	C1	C2	H6	117.420
C2	C1	O4	124.159	C2	C1	H5	115.321
C2	C3	H7	122.194	C2	C3	H8	119.521
C3	C2	H6	121.710	O4	C1	H5	120.520
H7	C3	H8	118.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.259
2	C	-0.150
3	C	-0.240
4	O	-0.407
5	H	0.093
6	H	0.132
7	H	0.146
8	H	0.168

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

	x	y	z	Total
	0.274	2.624	0.000	2.638
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.847	-0.641	0.000
y	-0.641	-25.551	0.000
z	0.000	0.000	-24.345

Traceless
	x	y	z
x	5.101	-0.641	0.000
y	-0.641	-3.455	0.000
z	0.000	0.000	-1.646

Polar
3z²-r²	-3.292
x²-y²	5.704
xy	-0.641
xz	0.000
yz	0.000

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

	x	y	z
x	6.883	0.501	0.000
y	0.501	5.524	0.000
z	0.000	0.000	2.127

<r²> (average value of r²) Å²

<r²>	74.379
(<r²>)^1/2	8.624

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HSEh1PBE/6-31G**

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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)