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 PBE1PBE/6-31G**

	hartrees
Energy at 0K	-191.684109
Energy at 298.15K
HF Energy	-191.684109
Nuclear repulsion energy	103.099526

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 PBE1PBE/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'	3279	3125	5.24	64.40	0.53	0.70
2	A'	3227	3076	1.66	93.80	0.32	0.48
3	A'	3183	3034	5.17	66.68	0.11	0.19
4	A'	2930	2793	101.03	84.88	0.29	0.45
5	A'	1843	1756	221.48	59.95	0.38	0.55
6	A'	1720	1639	2.65	27.19	0.20	0.34
7	A'	1474	1405	12.23	6.98	0.53	0.69
8	A'	1410	1344	6.30	20.92	0.44	0.61
9	A'	1309	1248	3.60	6.80	0.34	0.51
10	A'	1188	1133	35.36	11.86	0.62	0.77
11	A'	934	890	20.49	1.18	0.12	0.21
12	A'	577	550	6.43	5.21	0.35	0.52
13	A'	318	303	9.32	0.91	0.36	0.53
14	A"	1048	998	8.86	2.59	0.75	0.86
15	A"	1029	981	8.90	4.09	0.75	0.86
16	A"	999	952	43.32	0.51	0.75	0.86
17	A"	613	584	9.32	4.48	0.75	0.86
18	A"	173	165	3.91	1.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13627.1 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 12988.0 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 PBE1PBE/6-31G**

A	B	C
1.59866	0.15556	0.14177

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.744
C2	0.000	0.720
C3	1.212	1.280
O4	-1.216	-1.320
H5	0.810	-1.307
H6	-0.915	1.307
H7	1.355	2.356
H8	2.112	0.666

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4709	2.4399	1.2110	1.1137	2.1881	3.4466	2.6657
C2	1.4709		1.3354	2.3745	2.1824	1.0875	2.1251	2.1122
C3	2.4399	1.3354		3.5575	2.6181	2.1277	1.0859	1.0889
O4	1.2110	2.3745	3.5575		2.0257	2.6438	4.4863	3.8752
H5	1.1137	2.1824	2.6181	2.0257		3.1316	3.7039	2.3639
H6	2.1881	1.0875	2.1277	2.6438	3.1316		2.5016	3.0939
H7	3.4466	2.1251	1.0859	4.4863	3.7039	2.5016		1.8518
H8	2.6657	2.1122	1.0889	3.8752	2.3639	3.0939	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	120.704	C1	C2	H6	116.782
C2	C1	O4	124.314	C2	C1	H5	114.502
C2	C3	H7	122.385	C2	C3	H8	120.872
C3	C2	H6	122.513	O4	C1	H5	121.184
H7	C3	H8	116.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.217
2	C	-0.152
3	C	-0.375
4	O	-0.405
5	H	0.129
6	H	0.196
7	H	0.198
8	H	0.191

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

	x	y	z	Total
	2.409	2.074	0.000	3.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.847	-2.505	0.000
y	-2.505	-23.471	0.000
z	0.000	0.000	-24.427

Traceless
	x	y	z
x	0.102	-2.505	0.000
y	-2.505	0.666	0.000
z	0.000	0.000	-0.768

Polar
3z²-r²	-1.536
x²-y²	-0.376
xy	-2.505
xz	0.000
yz	0.000

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

	x	y	z
x	6.653	1.681	0.000
y	1.681	6.093	0.000
z	0.000	0.000	2.080

<r²> (average value of r²) Å²

<r²>	83.112
(<r²>)^1/2	9.117

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-191.681440
Energy at 298.15K
HF Energy	-191.681440
Nuclear repulsion energy	104.729608

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 PBE1PBE/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'	3292	3137	1.94	52.46	0.65	0.79
2	A'	3213	3063	9.97	123.19	0.22	0.36
3	A'	3193	3044	5.17	42.66	0.18	0.30
4	A'	2961	2823	145.90	142.91	0.32	0.49
5	A'	1840	1754	107.08	13.52	0.49	0.66
6	A'	1710	1629	66.36	43.96	0.22	0.37
7	A'	1455	1387	31.87	9.71	0.74	0.85
8	A'	1443	1375	13.20	8.42	0.25	0.40
9	A'	1326	1264	2.14	15.46	0.44	0.61
10	A'	1076	1026	5.26	4.76	0.73	0.84
11	A'	957	912	60.66	4.66	0.21	0.35
12	A'	688	655	11.15	0.71	0.74	0.85
13	A'	288	275	7.17	3.07	0.47	0.64
14	A"	1046	997	7.88	9.40	0.75	0.86
15	A"	1036	987	28.38	0.76	0.75	0.86
16	A"	1010	962	16.39	0.27	0.75	0.86
17	A"	565	538	8.31	6.49	0.75	0.86
18	A"	183	175	7.64	0.86	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13640.2 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 13000.5 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 PBE1PBE/6-31G**

A	B	C
0.76051	0.21011	0.16463

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.285
C2	0.000	0.899
C3	1.328	0.763
O4	-0.495	-1.432
H5	-1.976	-0.064
H6	-0.474	1.879
H7	1.998	1.618
H8	1.768	-0.232

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4803	2.4513	1.2123	1.1107	2.2037	3.4564	2.6563
C2	1.4803		1.3353	2.3835	2.1983	1.0883	2.1229	2.0988
C3	2.4513	1.3353		2.8534	3.4062	2.1198	1.0859	1.0872
O4	1.2123	2.3835	2.8534		2.0164	3.3114	3.9390	2.5619
H5	1.1107	2.1983	3.4062	2.0164		2.4561	4.3149	3.7479
H6	2.2037	1.0883	2.1198	3.3114	2.4561		2.4852	3.0790
H7	3.4564	2.1229	1.0859	3.9390	4.3149	2.4852		1.8634
H8	2.6563	2.0988	1.0872	2.5619	3.7479	3.0790	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	120.972	C1	C2	H6	117.353
C2	C1	O4	124.255	C2	C1	H5	115.346
C2	C3	H7	122.186	C2	C3	H8	119.734
C3	C2	H6	121.675	O4	C1	H5	120.398
H7	C3	H8	118.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.208
2	C	-0.184
3	C	-0.342
4	O	-0.399
5	H	0.134
6	H	0.178
7	H	0.191
8	H	0.213

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

	x	y	z	Total
	0.281	2.634	0.000	2.649
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.801	-0.653	0.000
y	-0.653	-25.529	0.000
z	0.000	0.000	-24.402

Traceless
	x	y	z
x	5.165	-0.653	0.000
y	-0.653	-3.428	0.000
z	0.000	0.000	-1.737

Polar
3z²-r²	-3.474
x²-y²	5.729
xy	-0.653
xz	0.000
yz	0.000

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

	x	y	z
x	6.822	0.507	0.000
y	0.507	5.477	0.000
z	0.000	0.000	2.077

<r²> (average value of r²) Å²

<r²>	74.486
(<r²>)^1/2	8.630

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)