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/TZVP

	hartrees
Energy at 0K	-191.770686
Energy at 298.15K
HF Energy	-191.770686
Nuclear repulsion energy	103.421127

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/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'	3250	3120	3.49	64.43	0.53	0.69
2	A'	3198	3071	1.16	100.38	0.31	0.47
3	A'	3153	3027	4.32	81.08	0.12	0.22
4	A'	2902	2786	93.61	107.19	0.28	0.44
5	A'	1810	1738	260.04	75.15	0.38	0.56
6	A'	1697	1629	2.47	43.19	0.15	0.27
7	A'	1457	1399	13.68	6.01	0.55	0.71
8	A'	1396	1340	7.83	21.15	0.36	0.53
9	A'	1301	1249	3.28	8.45	0.22	0.35
10	A'	1179	1132	37.76	12.69	0.59	0.74
11	A'	927	890	23.19	1.07	0.02	0.04
12	A'	579	556	5.63	5.63	0.31	0.47
13	A'	322	309	9.96	1.06	0.36	0.53
14	A"	1040	999	9.36	2.23	0.75	0.86
15	A"	1027	986	6.05	3.12	0.75	0.86
16	A"	1005	965	52.62	0.88	0.75	0.86
17	A"	614	589	11.55	1.61	0.75	0.86
18	A"	170	164	4.34	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13512.3 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 12973.2 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 HSEh1PBE/TZVP

A	B	C
1.60773	0.15651	0.14262

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.741
C2	0.000	0.719
C3	1.207	1.277
O4	-1.210	-1.317
H5	0.806	-1.307
H6	-0.914	1.304
H7	1.347	2.351
H8	2.104	0.664

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4677	2.4329	1.2057	1.1116	2.1833	3.4366	2.6570
C2	1.4677		1.3303	2.3684	2.1799	1.0854	2.1170	2.1049
C3	2.4329	1.3303		3.5462	2.6150	2.1212	1.0834	1.0865
O4	1.2057	2.3684	3.5462		2.0163	2.6384	4.4722	3.8613
H5	1.1116	2.1799	2.6150	2.0163		3.1267	3.6982	2.3598
H6	2.1833	1.0854	2.1212	2.6384	3.1267		2.4916	3.0852
H7	3.4366	2.1170	1.0834	4.4722	3.6982	2.4916		1.8497
H8	2.6570	2.1049	1.0865	3.8613	2.3598	3.0852	1.8497

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.728	C1	C2	H6	116.767
C2	C1	O4	124.439	C2	C1	H5	114.679
C2	C3	H7	122.242	C2	C3	H8	120.804
C3	C2	H6	122.505	O4	C1	H5	120.882
H7	C3	H8	116.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.070
2	C	-0.036
3	C	-0.271
4	O	-0.269
5	H	0.059
6	H	0.158
7	H	0.144
8	H	0.144

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

	x	y	z	Total
	2.563	2.162	0.000	3.353
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.642	-2.796	0.000
y	-2.796	-24.038	0.000
z	0.000	0.000	-25.030

Traceless
	x	y	z
x	-0.109	-2.796	0.000
y	-2.796	0.799	0.000
z	0.000	0.000	-0.690

Polar
3z²-r²	-1.380
x²-y²	-0.605
xy	-2.796
xz	0.000
yz	0.000

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

	x	y	z
x	7.362	1.842	0.000
y	1.842	6.611	0.000
z	0.000	0.000	3.226

<r²> (average value of r²) Å²

<r²>	83.116
(<r²>)^1/2	9.117

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-191.767407
Energy at 298.15K
HF Energy	-191.767407
Nuclear repulsion energy	104.919971

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/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'	3260	3130	1.06	53.72	0.61	0.76
2	A'	3186	3059	8.80	124.41	0.24	0.39
3	A'	3161	3035	4.22	62.24	0.14	0.24
4	A'	2929	2812	133.70	171.27	0.30	0.46
5	A'	1814	1741	127.74	18.24	0.60	0.75
6	A'	1688	1620	74.12	61.05	0.16	0.28
7	A'	1440	1383	28.03	8.35	0.69	0.81
8	A'	1431	1374	19.55	9.17	0.20	0.33
9	A'	1319	1266	2.48	17.47	0.34	0.50
10	A'	1074	1031	5.26	4.08	0.71	0.83
11	A'	941	904	65.13	4.97	0.17	0.30
12	A'	690	662	10.44	1.02	0.73	0.85
13	A'	286	274	7.07	3.99	0.46	0.63
14	A"	1045	1004	3.60	8.32	0.75	0.86
15	A"	1029	988	39.37	0.37	0.75	0.86
16	A"	1017	977	16.42	0.38	0.75	0.86
17	A"	560	537	11.50	2.75	0.75	0.86
18	A"	158	152	7.25	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13513.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 12974.7 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/TZVP

A	B	C
0.77336	0.20887	0.16446

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.883	-0.294
C2	0.000	0.892
C3	1.325	0.778
O4	-0.495	-1.436
H5	-1.969	-0.074
H6	-0.485	1.864
H7	1.974	1.645
H8	1.786	-0.205

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4785	2.4537	1.2063	1.1089	2.1941	3.4525	2.6699
C2	1.4785		1.3296	2.3803	2.1935	1.0860	2.1126	2.0957
C3	2.4537	1.3296		2.8655	3.4023	2.1108	1.0834	1.0851
O4	1.2063	2.3803	2.8655		2.0078	3.3000	3.9480	2.5917
H5	1.1089	2.1935	3.4023	2.0078		2.4407	4.3016	3.7575
H6	2.1941	1.0860	2.1108	3.3000	2.4407		2.4689	3.0717
H7	3.4525	2.1126	1.0834	3.9480	4.3016	2.4689		1.8591
H8	2.6699	2.0957	1.0851	2.5917	3.7575	3.0717	1.8591

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.709	C1	C2	H6	116.815
C2	C1	O4	124.586	C2	C1	H5	115.194
C2	C3	H7	121.879	C2	C3	H8	120.089
C3	C2	H6	121.476	O4	C1	H5	120.220
H7	C3	H8	118.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.111
2	C	-0.117
3	C	-0.223
4	O	-0.275
5	H	0.062
6	H	0.147
7	H	0.136
8	H	0.159

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

	x	y	z	Total
	0.264	2.787	0.000	2.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.160	-0.632	0.000
y	-0.632	-26.416	0.000
z	0.000	0.000	-24.986

Traceless
	x	y	z
x	5.541	-0.632	0.000
y	-0.632	-3.843	0.000
z	0.000	0.000	-1.698

Polar
3z²-r²	-3.396
x²-y²	6.256
xy	-0.632
xz	0.000
yz	0.000

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

	x	y	z
x	7.413	0.485	0.000
y	0.485	6.012	0.000
z	0.000	0.000	3.216

<r²> (average value of r²) Å²

<r²>	74.909
(<r²>)^1/2	8.655

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HSEh1PBE/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: HSEh1PBE/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)