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 B1B95/6-31G**

	hartrees
Energy at 0K	-191.823798
Energy at 298.15K
HF Energy	-191.823798
Nuclear repulsion energy	103.258814

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 B1B95/6-31G**

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'	3282	3133	6.30	65.10	0.53	0.69
2	A'	3232	3086	1.82	94.13	0.32	0.49
3	A'	3186	3042	5.53	67.73	0.11	0.19
4	A'	2933	2800	102.29	84.17	0.29	0.45
5	A'	1846	1763	222.36	59.21	0.38	0.55
6	A'	1724	1646	2.54	26.50	0.20	0.33
7	A'	1476	1409	11.55	6.81	0.53	0.69
8	A'	1412	1348	5.89	21.28	0.45	0.62
9	A'	1309	1250	3.43	6.77	0.35	0.51
10	A'	1187	1133	36.05	11.97	0.63	0.77
11	A'	933	891	19.74	1.17	0.11	0.20
12	A'	575	549	6.29	5.12	0.35	0.52
13	A'	316	302	9.54	0.86	0.35	0.52
14	A"	1047	1000	8.69	2.40	0.75	0.86
15	A"	1030	983	7.82	4.33	0.75	0.86
16	A"	1000	955	41.08	0.40	0.75	0.86
17	A"	613	585	8.82	4.53	0.75	0.86
18	A"	173	165	4.00	1.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13636.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13019.9 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 B1B95/6-31G**

A	B	C
1.60280	0.15605	0.14221

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.151	-0.742
C2	0.000	0.720
C3	1.211	1.277
O4	-1.215	-1.318
H5	0.807	-1.305
H6	-0.913	1.307
H7	1.357	2.351
H8	2.107	0.662

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4694	2.4352	1.2094	1.1113	2.1855	3.4406	2.6588
C2	1.4694		1.3329	2.3722	2.1793	1.0851	2.1215	2.1078
C3	2.4352	1.3329		3.5518	2.6126	2.1239	1.0837	1.0868
O4	1.2094	2.3722	3.5518		2.0218	2.6418	4.4800	3.8667
H5	1.1113	2.1793	2.6126	2.0218		3.1267	3.6962	2.3570
H6	2.1855	1.0851	2.1239	2.6418	3.1267		2.4983	3.0878
H7	3.4406	2.1215	1.0837	4.4800	3.6962	2.4983		1.8480
H8	2.6588	2.1078	1.0868	3.8667	2.3570	3.0878	1.8480

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.604	C1	C2	H6	116.836
C2	C1	O4	124.348	C2	C1	H5	114.512
C2	C3	H7	122.439	C2	C3	H8	120.833
C3	C2	H6	122.560	O4	C1	H5	121.140
H7	C3	H8	116.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.225
2	C	-0.138
3	C	-0.354
4	O	-0.406
5	H	0.120
6	H	0.185
7	H	0.188
8	H	0.180

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

	x	y	z	Total
	2.392	2.061	0.000	3.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.851	-2.497	0.000
y	-2.497	-23.457	0.000
z	0.000	0.000	-24.300

Traceless
	x	y	z
x	0.028	-2.497	0.000
y	-2.497	0.618	0.000
z	0.000	0.000	-0.646

Polar
3z²-r²	-1.293
x²-y²	-0.393
xy	-2.497
xz	0.000
yz	0.000

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

	x	y	z
x	6.624	1.655	0.000
y	1.655	6.064	0.000
z	0.000	0.000	2.069

<r²> (average value of r²) Å²

<r²>	82.868
(<r²>)^1/2	9.103

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-191.821274
Energy at 298.15K
HF Energy	-191.821274
Nuclear repulsion energy	104.930587

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 B1B95/6-31G**

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'	3294	3145	2.52	52.86	0.64	0.78
2	A'	3218	3072	10.63	120.11	0.23	0.37
3	A'	3196	3052	5.16	46.66	0.16	0.28
4	A'	2967	2833	146.55	142.45	0.32	0.49
5	A'	1843	1760	107.36	12.96	0.49	0.66
6	A'	1713	1636	65.20	42.85	0.22	0.37
7	A'	1457	1391	32.63	9.68	0.75	0.85
8	A'	1445	1379	11.23	8.68	0.25	0.40
9	A'	1327	1267	1.97	15.24	0.44	0.61
10	A'	1076	1027	4.95	4.94	0.73	0.84
11	A'	956	912	60.21	4.66	0.21	0.35
12	A'	687	656	11.56	0.72	0.74	0.85
13	A'	292	279	7.12	2.98	0.47	0.64
14	A"	1045	998	8.55	9.23	0.75	0.86
15	A"	1036	989	25.32	0.98	0.75	0.86
16	A"	1010	964	15.96	0.15	0.75	0.86
17	A"	566	540	7.79	6.61	0.75	0.86
18	A"	182	174	7.48	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13653.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13036.7 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 B1B95/6-31G**

A	B	C
0.76107	0.21139	0.16544

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.887	-0.284
C2	0.000	0.899
C3	1.325	0.758
O4	-0.492	-1.428
H5	-1.974	-0.066
H6	-0.471	1.878
H7	1.997	1.608
H8	1.759	-0.237

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4787	2.4454	1.2108	1.1081	2.2014	3.4495	2.6468
C2	1.4787		1.3327	2.3791	2.1972	1.0859	2.1194	2.0940
C3	2.4454	1.3327		2.8431	3.4004	2.1164	1.0837	1.0851
O4	1.2108	2.3791	2.8431		2.0125	3.3063	3.9266	2.5475
H5	1.1081	2.1972	3.4004	2.0125		2.4575	4.3096	3.7368
H6	2.2014	1.0859	2.1164	3.3063	2.4575		2.4826	3.0729
H7	3.4495	2.1194	1.0837	3.9266	4.3096	2.4826		1.8599
H8	2.6468	2.0940	1.0851	2.5475	3.7368	3.0729	1.8599

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.783	C1	C2	H6	117.452
C2	C1	O4	124.098	C2	C1	H5	115.550
C2	C3	H7	122.245	C2	C3	H8	119.661
C3	C2	H6	121.766	O4	C1	H5	120.352
H7	C3	H8	118.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.216
2	C	-0.169
3	C	-0.323
4	O	-0.399
5	H	0.124
6	H	0.167
7	H	0.180
8	H	0.203

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

	x	y	z	Total
	0.261	2.617	0.000	2.630
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.810	-0.647	0.000
y	-0.647	-25.502	0.000
z	0.000	0.000	-24.277

Traceless
	x	y	z
x	5.080	-0.647	0.000
y	-0.647	-3.459	0.000
z	0.000	0.000	-1.621

Polar
3z²-r²	-3.241
x²-y²	5.692
xy	-0.647
xz	0.000
yz	0.000

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

	x	y	z
x	6.780	0.494	0.000
y	0.494	5.455	0.000
z	0.000	0.000	2.066

<r²> (average value of r²) Å²

<r²>	74.164
(<r²>)^1/2	8.612

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)