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 B3LYP/3-21G*

	hartrees
Energy at 0K	-190.850469
Energy at 298.15K
HF Energy	-190.850469
Nuclear repulsion energy	102.454408

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 B3LYP/3-21G*

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'	3245	3121	6.69	60.82	0.44	0.61
2	A'	3201	3080	1.45	81.53	0.40	0.57
3	A'	3151	3032	4.19	64.11	0.11	0.19
4	A'	2890	2780	104.37	75.55	0.29	0.45
5	A'	1720	1655	125.50	55.75	0.36	0.52
6	A'	1689	1625	7.65	7.77	0.14	0.24
7	A'	1496	1439	10.98	11.51	0.44	0.61
8	A'	1431	1377	4.62	17.02	0.52	0.69
9	A'	1330	1279	1.83	9.92	0.37	0.54
10	A'	1171	1126	25.22	11.13	0.62	0.77
11	A'	933	898	33.60	0.71	0.13	0.23
12	A'	569	548	4.90	6.00	0.34	0.51
13	A'	324	312	7.41	0.72	0.32	0.49
14	A"	1063	1023	7.17	4.86	0.75	0.86
15	A"	1054	1013	6.92	3.22	0.75	0.86
16	A"	1013	975	57.93	0.56	0.75	0.86
17	A"	625	602	12.43	6.11	0.75	0.86
18	A"	190	183	2.48	1.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13548.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13033.4 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 B3LYP/3-21G*

A	B	C
1.60512	0.15308	0.13975

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.144	-0.743
C2	0.000	0.726
C3	1.208	1.296
O4	-1.219	-1.347
H5	0.832	-1.270
H6	-0.917	1.306
H7	1.345	2.371
H8	2.112	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4761	2.4459	1.2334	1.1095	2.1896	3.4512	2.6728
C2	1.4761		1.3353	2.4050	2.1626	1.0847	2.1242	2.1122
C3	2.4459	1.3353		3.5879	2.5925	2.1248	1.0839	1.0877
O4	1.2334	2.4050	3.5879		2.0533	2.6696	4.5159	3.9049
H5	1.1095	2.1626	2.5925	2.0533		3.1134	3.6763	2.3408
H6	2.1896	1.0847	2.1248	2.6696	3.1134		2.4997	3.0907
H7	3.4512	2.1242	1.0839	4.5159	3.6763	2.4997		1.8472
H8	2.6728	2.1122	1.0877	3.9049	2.3408	3.0907	1.8472

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.830	C1	C2	H6	116.696
C2	C1	O4	124.911	C2	C1	H5	112.752
C2	C3	H7	122.475	C2	C3	H8	120.977
C3	C2	H6	122.474	O4	C1	H5	122.336
H7	C3	H8	116.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.246
2	C	-0.256
3	C	-0.350
4	O	-0.427
5	H	0.154
6	H	0.216
7	H	0.214
8	H	0.205

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

	x	y	z	Total
	2.245	2.011	0.000	3.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.986	-2.407	0.000
y	-2.407	-23.835	0.000
z	0.000	0.000	-24.767

Traceless
	x	y	z
x	0.315	-2.407	0.000
y	-2.407	0.541	0.000
z	0.000	0.000	-0.856

Polar
3z²-r²	-1.713
x²-y²	-0.151
xy	-2.407
xz	0.000
yz	0.000

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

	x	y	z
x	6.255	1.662	0.000
y	1.662	5.702	0.000
z	0.000	0.000	1.542

<r²> (average value of r²) Å²

<r²>	84.158
(<r²>)^1/2	9.174

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-190.850151
Energy at 298.15K
HF Energy	-190.850151
Nuclear repulsion energy	104.291940

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 B3LYP/3-21G*

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'	3255	3132	3.05	50.59	0.52	0.68
2	A'	3198	3077	7.39	90.43	0.32	0.49
3	A'	3162	3042	3.34	56.76	0.10	0.19
4	A'	2940	2829	144.51	129.78	0.33	0.49
5	A'	1739	1673	22.82	2.11	0.63	0.78
6	A'	1651	1588	76.91	43.75	0.27	0.42
7	A'	1479	1423	35.05	8.53	0.27	0.42
8	A'	1449	1394	11.49	11.44	0.72	0.84
9	A'	1356	1305	2.54	14.54	0.47	0.64
10	A'	1105	1063	8.20	5.68	0.72	0.84
11	A'	930	895	62.91	4.74	0.20	0.33
12	A'	705	678	4.53	0.72	0.69	0.82
13	A'	296	285	9.18	2.95	0.49	0.66
14	A"	1079	1038	2.71	11.11	0.75	0.86
15	A"	1047	1007	34.96	0.88	0.75	0.86
16	A"	1033	993	23.52	0.03	0.75	0.86
17	A"	592	570	13.66	7.55	0.75	0.86
18	A"	244	234	7.35	1.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13630.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13112.4 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 B3LYP/3-21G*

A	B	C
0.74249	0.21066	0.16410

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.891	-0.273
C2	0.000	0.912
C3	1.326	0.753
O4	-0.491	-1.443
H5	-1.968	-0.026
H6	-0.471	1.890
H7	2.020	1.585
H8	1.737	-0.253

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4831	2.4426	1.2359	1.1049	2.2034	3.4533	2.6280
C2	1.4831		1.3354	2.4059	2.1802	1.0848	2.1289	2.0918
C3	2.4426	1.3354		2.8499	3.3845	2.1262	1.0837	1.0866
O4	1.2359	2.4059	2.8499		2.0462	3.3326	3.9336	2.5261
H5	1.1049	2.1802	3.3845	2.0462		2.4313	4.3009	3.7118
H6	2.2034	1.0848	2.1262	3.3326	2.4313		2.5093	3.0767
H7	3.4533	2.1289	1.0837	3.9336	4.3009	2.5093		1.8596
H8	2.6280	2.0918	1.0866	2.5261	3.7118	3.0767	1.8596

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.050	C1	C2	H6	117.357
C2	C1	O4	124.218	C2	C1	H5	113.996
C2	C3	H7	122.958	C2	C3	H8	119.107
C3	C2	H6	122.593	O4	C1	H5	121.786
H7	C3	H8	117.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.241
2	C	-0.285
3	C	-0.319
4	O	-0.426
5	H	0.161
6	H	0.197
7	H	0.206
8	H	0.225

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

	x	y	z	Total
	0.275	2.484	0.000	2.499
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.170	-0.626	0.000
y	-0.626	-25.763	0.000
z	0.000	0.000	-24.744

Traceless
	x	y	z
x	5.084	-0.626	0.000
y	-0.626	-3.306	0.000
z	0.000	0.000	-1.778

Polar
3z²-r²	-3.556
x²-y²	5.593
xy	-0.626
xz	0.000
yz	0.000

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

	x	y	z
x	6.429	0.433	0.000
y	0.433	5.093	0.000
z	0.000	0.000	1.546

<r²> (average value of r²) Å²

<r²>	74.789
(<r²>)^1/2	8.648

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B3LYP/3-21G*

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: B3LYP/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)