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/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.775897
Energy at 298.15K
HF Energy	-191.775897
Nuclear repulsion energy	103.508098

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/daug-cc-pVTZ

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'	3244	3244	3.06	64.84	0.51	0.67
2	A'	3192	3192	0.97	101.21	0.28	0.44
3	A'	3147	3147	4.25	84.75	0.08	0.14
4	A'	2897	2897	84.82	111.08	0.26	0.42
5	A'	1803	1803	272.63	84.80	0.38	0.55
6	A'	1692	1692	2.51	51.29	0.12	0.22
7	A'	1452	1452	13.83	6.07	0.47	0.64
8	A'	1386	1386	6.70	20.09	0.29	0.45
9	A'	1298	1298	3.67	9.74	0.14	0.25
10	A'	1178	1178	38.43	12.17	0.61	0.76
11	A'	925	925	18.99	1.61	0.00	0.00
12	A'	576	576	4.91	6.12	0.16	0.27
13	A'	320	320	10.14	1.25	0.31	0.48
14	A"	1041	1041	9.72	0.41	0.75	0.86
15	A"	1034	1034	3.88	2.03	0.75	0.86
16	A"	1005	1005	44.12	2.26	0.75	0.86
17	A"	617	617	10.66	0.63	0.75	0.86
18	A"	170	170	4.32	0.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13487.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13487.6 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/daug-cc-pVTZ

A	B	C
1.60810	0.15686	0.14292

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

Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.739
C2	0.000	0.719
C3	1.209	1.272
O4	-1.211	-1.315
H5	0.804	-1.304
H6	-0.911	1.308
H7	1.354	2.345
H8	2.100	0.652

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4662	2.4287	1.2054	1.1106	2.1826	3.4322	2.6473
C2	1.4662		1.3296	2.3673	2.1770	1.0842	2.1159	2.1010
C3	2.4287	1.3296		3.5427	2.6076	2.1200	1.0823	1.0853
O4	1.2054	2.3673	3.5427		2.0154	2.6395	4.4693	3.8514
H5	1.1106	2.1770	2.6076	2.0154		3.1240	3.6897	2.3463
H6	2.1826	1.0842	2.1200	2.6395	3.1240		2.4913	3.0810
H7	3.4322	2.1159	1.0823	4.4693	3.6897	2.4913		1.8493
H8	2.6473	2.1010	1.0853	3.8514	2.3463	3.0810	1.8493

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.535	C1	C2	H6	116.908
C2	C1	O4	124.486	C2	C1	H5	114.603
C2	C3	H7	122.297	C2	C3	H8	120.589
C3	C2	H6	122.557	O4	C1	H5	120.911
H7	C3	H8	117.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.309
2	C	-0.151
3	C	-1.225
4	O	-0.960
5	H	0.620
6	H	0.461
7	H	0.441
8	H	0.504

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

	x	y	z	Total
	2.568	2.191	0.000	3.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.678	-2.693	0.000
y	-2.693	-24.017	0.000
z	0.000	0.000	-25.010

Traceless
	x	y	z
x	-0.165	-2.693	0.000
y	-2.693	0.828	0.000
z	0.000	0.000	-0.662

Polar
3z²-r²	-1.325
x²-y²	-0.662
xy	-2.693
xz	0.000
yz	0.000

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

	x	y	z
x	7.713	1.708	0.000
y	1.708	7.276	0.000
z	0.000	0.000	4.196

<r²> (average value of r²) Å²

<r²>	82.966
(<r²>)^1/2	9.109

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.772080
Energy at 298.15K
HF Energy	-191.772080
Nuclear repulsion energy	104.996277

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/daug-cc-pVTZ

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'	3254	3254	0.94	54.47	0.60	0.75
2	A'	3180	3180	8.93	129.29	0.21	0.35
3	A'	3156	3156	4.50	64.29	0.10	0.18
4	A'	2920	2920	130.23	178.25	0.28	0.44
5	A'	1807	1807	129.13	21.14	0.60	0.75
6	A'	1684	1684	69.50	71.34	0.13	0.23
7	A'	1434	1434	44.14	5.80	0.73	0.84
8	A'	1423	1423	3.65	9.87	0.10	0.19
9	A'	1313	1313	2.54	21.43	0.26	0.41
10	A'	1069	1069	4.40	3.29	0.68	0.81
11	A'	942	942	62.24	6.45	0.07	0.12
12	A'	683	683	12.42	0.56	0.75	0.85
13	A'	283	283	6.99	3.46	0.30	0.46
14	A"	1045	1045	1.44	4.31	0.75	0.86
15	A"	1030	1030	38.39	0.26	0.75	0.86
16	A"	1021	1021	10.07	0.94	0.75	0.86
17	A"	558	558	10.44	0.81	0.75	0.86
18	A"	144	144	6.43	0.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13473.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13473.1 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/daug-cc-pVTZ

A	B	C
0.77410	0.20925	0.16472

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

Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.882	-0.293
C2	0.000	0.892
C3	1.324	0.777
O4	-0.494	-1.435
H5	-1.969	-0.074
H6	-0.483	1.863
H7	1.972	1.643
H8	1.783	-0.205

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4778	2.4520	1.2056	1.1083	2.1933	3.4495	2.6664
C2	1.4778		1.3288	2.3786	2.1927	1.0847	2.1104	2.0933
C3	2.4520	1.3288		2.8626	3.4004	2.1085	1.0822	1.0839
O4	1.2056	2.3786	2.8626		2.0069	3.2979	3.9440	2.5873
H5	1.1083	2.1927	3.4004	2.0069		2.4408	4.2986	3.7535
H6	2.1933	1.0847	2.1085	3.2979	2.4408		2.4654	3.0680
H7	3.4495	2.1104	1.0822	3.9440	4.2986	2.4654		1.8581
H8	2.6664	2.0933	1.0839	2.5873	3.7535	3.0680	1.8581

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.682	C1	C2	H6	116.886
C2	C1	O4	124.542	C2	C1	H5	115.218
C2	C3	H7	121.839	C2	C3	H8	120.021
C3	C2	H6	121.432	O4	C1	H5	120.241
H7	C3	H8	118.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.382
2	C	-0.204
3	C	-1.084
4	O	-1.139
5	H	0.859
6	H	0.443
7	H	0.464
8	H	0.278

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

	x	y	z	Total
	0.252	2.755	0.000	2.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.259	-0.646	0.000
y	-0.646	-26.440	0.000
z	0.000	0.000	-24.980

Traceless
	x	y	z
x	5.451	-0.646	0.000
y	-0.646	-3.821	0.000
z	0.000	0.000	-1.630

Polar
3z²-r²	-3.260
x²-y²	6.181
xy	-0.646
xz	0.000
yz	0.000

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

	x	y	z
x	7.835	0.621	0.000
y	0.621	6.636	0.000
z	0.000	0.000	4.177

<r²> (average value of r²) Å²

<r²>	74.834
(<r²>)^1/2	8.651

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)