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 B1B95/6-311G*

	hartrees
Energy at 0K	-191.869596
Energy at 298.15K
HF Energy	-191.869596
Nuclear repulsion energy	103.500076

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 B1B95/6-311G*

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	3120	9.24	65.70	0.54	0.70
2	A'	3206	3073	2.83	104.73	0.34	0.51
3	A'	3159	3028	8.35	72.40	0.14	0.24
4	A'	2909	2788	113.15	106.51	0.29	0.45
5	A'	1831	1755	246.90	60.57	0.44	0.61
6	A'	1710	1639	2.33	31.08	0.19	0.32
7	A'	1467	1406	12.62	5.94	0.60	0.75
8	A'	1402	1344	7.60	19.73	0.44	0.61
9	A'	1304	1250	3.88	7.06	0.25	0.40
10	A'	1180	1131	36.04	11.38	0.54	0.70
11	A'	929	891	21.59	1.17	0.06	0.11
12	A'	575	552	6.27	5.37	0.34	0.50
13	A'	316	303	9.87	0.97	0.37	0.54
14	A"	1042	999	11.02	1.48	0.75	0.86
15	A"	1028	985	8.30	3.90	0.75	0.86
16	A"	994	953	48.52	0.90	0.75	0.86
17	A"	611	586	11.55	2.45	0.75	0.86
18	A"	172	165	3.88	1.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13545.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12984.3 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 B1B95/6-311G*

A	B	C
1.61152	0.15661	0.14274

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.152	-0.742
C2	0.000	0.718
C3	1.206	1.278
O4	-1.209	-1.317
H5	0.804	-1.308
H6	-0.913	1.303
H7	1.348	2.350
H8	2.104	0.667

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4685	2.4339	1.2029	1.1107	2.1822	3.4371	2.6597
C2	1.4685		1.3295	2.3669	2.1799	1.0840	2.1167	2.1043
C3	2.4339	1.3295		3.5442	2.6164	2.1192	1.0823	1.0853
O4	1.2029	2.3669	3.5442		2.0127	2.6363	4.4703	3.8610
H5	1.1107	2.1799	2.6164	2.0127		3.1247	3.6985	2.3643
H6	2.1822	1.0840	2.1192	2.6363	3.1247		2.4916	3.0828
H7	3.4371	2.1167	1.0823	4.4703	3.6985	2.4916		1.8451
H8	2.6597	2.1043	1.0853	3.8610	2.3643	3.0828	1.8451

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.806	C1	C2	H6	116.701
C2	C1	O4	124.464	C2	C1	H5	114.677
C2	C3	H7	122.389	C2	C3	H8	120.914
C3	C2	H6	122.493	O4	C1	H5	120.859
H7	C3	H8	116.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.104
2	C	-0.246
3	C	-0.416
4	O	-0.297
5	H	0.159
6	H	0.227
7	H	0.239
8	H	0.231

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

	x	y	z	Total
	2.403	2.041	0.000	3.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.128	-2.574	0.000
y	-2.574	-23.697	0.000
z	0.000	0.000	-24.833

Traceless
	x	y	z
x	0.137	-2.574	0.000
y	-2.574	0.784	0.000
z	0.000	0.000	-0.921

Polar
3z²-r²	-1.842
x²-y²	-0.431
xy	-2.574
xz	0.000
yz	0.000

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

	x	y	z
x	6.893	1.662	0.000
y	1.662	6.252	0.000
z	0.000	0.000	2.530

<r²> (average value of r²) Å²

<r²>	82.846
(<r²>)^1/2	9.102

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-191.867120
Energy at 298.15K
HF Energy	-191.867120
Nuclear repulsion energy	105.141440

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 B1B95/6-311G*

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'	3268	3132	4.48	55.24	0.64	0.78
2	A'	3196	3063	13.24	124.87	0.27	0.42
3	A'	3169	3038	7.82	54.40	0.17	0.29
4	A'	2938	2816	161.16	172.32	0.32	0.48
5	A'	1832	1756	123.53	14.03	0.61	0.76
6	A'	1701	1630	67.69	45.67	0.20	0.33
7	A'	1447	1387	36.11	8.30	0.74	0.85
8	A'	1437	1377	11.51	7.96	0.25	0.40
9	A'	1323	1268	2.45	15.71	0.37	0.54
10	A'	1076	1031	5.45	4.45	0.69	0.81
11	A'	945	906	61.93	4.03	0.18	0.31
12	A'	689	660	11.54	0.82	0.71	0.83
13	A'	289	277	7.08	3.38	0.46	0.63
14	A"	1041	998	5.54	8.40	0.75	0.86
15	A"	1032	989	32.25	0.26	0.75	0.86
16	A"	1008	966	20.80	0.55	0.75	0.86
17	A"	563	540	11.51	4.18	0.75	0.86
18	A"	181	174	7.53	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13566.0 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 13004.4 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 B1B95/6-311G*

A	B	C
0.76874	0.21127	0.16572

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.884	-0.289
C2	0.000	0.897
C3	1.322	0.763
O4	-0.492	-1.427
H5	-1.971	-0.074
H6	-0.474	1.873
H7	1.989	1.616
H8	1.764	-0.226

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4791	2.4443	1.2037	1.1079	2.2002	3.4470	2.6488
C2	1.4791		1.3288	2.3753	2.1970	1.0847	2.1148	2.0910
C3	2.4443	1.3288		2.8440	3.3978	2.1107	1.0822	1.0836
O4	1.2037	2.3753	2.8440		2.0045	3.2997	3.9260	2.5557
H5	1.1079	2.1970	3.3978	2.0045		2.4558	4.3052	3.7380
H6	2.2002	1.0847	2.1107	3.2997	2.4558		2.4759	3.0678
H7	3.4470	2.1148	1.0822	3.9260	4.3052	2.4759		1.8556
H8	2.6488	2.0910	1.0836	2.5557	3.7380	3.0678	1.8556

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.945	C1	C2	H6	117.398
C2	C1	O4	124.278	C2	C1	H5	115.517
C2	C3	H7	122.268	C2	C3	H8	119.828
C3	C2	H6	121.657	O4	C1	H5	120.204
H7	C3	H8	117.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.098
2	C	-0.292
3	C	-0.369
4	O	-0.293
5	H	0.167
6	H	0.212
7	H	0.231
8	H	0.245

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

	x	y	z	Total
	0.225	2.631	0.000	2.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.993	-0.617	0.000
y	-0.617	-25.816	0.000
z	0.000	0.000	-24.807

Traceless
	x	y	z
x	5.319	-0.617	0.000
y	-0.617	-3.416	0.000
z	0.000	0.000	-1.903

Polar
3z²-r²	-3.806
x²-y²	5.823
xy	-0.617
xz	0.000
yz	0.000

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

	x	y	z
x	7.065	0.441	0.000
y	0.441	5.611	0.000
z	0.000	0.000	2.519

<r²> (average value of r²) Å²

<r²>	74.279
(<r²>)^1/2	8.619

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)