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/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.853967
Energy at 298.15K
HF Energy	-191.853967
Nuclear repulsion energy	103.175591

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/daug-cc-pVDZ

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'	3270	3270	4.15	65.45	0.54	0.70
2	A'	3218	3218	1.12	104.77	0.27	0.43
3	A'	3165	3165	4.55	88.43	0.08	0.15
4	A'	2924	2924	85.65	111.70	0.27	0.42
5	A'	1806	1806	276.90	89.51	0.37	0.54
6	A'	1700	1700	2.10	50.92	0.12	0.21
7	A'	1445	1445	13.07	5.51	0.51	0.67
8	A'	1373	1373	6.28	19.71	0.30	0.46
9	A'	1291	1291	4.01	9.45	0.14	0.25
10	A'	1175	1175	37.67	11.35	0.64	0.78
11	A'	920	920	16.53	1.76	0.00	0.01
12	A'	572	572	5.10	6.13	0.17	0.28
13	A'	316	316	10.45	1.17	0.31	0.48
14	A"	1048	1048	4.20	1.20	0.75	0.86
15	A"	1039	1039	8.37	1.77	0.75	0.86
16	A"	1018	1018	44.93	1.46	0.75	0.86
17	A"	622	622	10.11	0.66	0.75	0.86
18	A"	173	173	4.42	0.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13536.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13536.2 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/daug-cc-pVDZ

A	B	C
1.59356	0.15604	0.14213

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

Geometric Data calculated at B1B95/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.153	-0.741
C2	0.000	0.721
C3	1.216	1.273
O4	-1.218	-1.315
H5	0.804	-1.311
H6	-0.913	1.314
H7	1.364	2.350
H8	2.109	0.649

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4692	2.4351	1.2097	1.1137	2.1903	3.4426	2.6546
C2	1.4692		1.3358	2.3718	2.1847	1.0885	2.1247	2.1102
C3	2.4351	1.3358		3.5526	2.6168	2.1292	1.0868	1.0894
O4	1.2097	2.3718	3.5526		2.0214	2.6460	4.4825	3.8630
H5	1.1137	2.1847	2.6168	2.0214		3.1360	3.7033	2.3547
H6	2.1903	1.0885	2.1292	2.6460	3.1360		2.5012	3.0939
H7	3.4426	2.1247	1.0868	4.4825	3.7033	2.5012		1.8570
H8	2.6546	2.1102	1.0894	3.8630	2.3547	3.0939	1.8570

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.410	C1	C2	H6	117.041
C2	C1	O4	124.304	C2	C1	H5	114.824
C2	C3	H7	122.244	C2	C3	H8	120.604
C3	C2	H6	122.549	O4	C1	H5	120.873
H7	C3	H8	117.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	2.327
2	C	1.690
3	C	0.316
4	O	-0.505
5	H	-0.996
6	H	-0.939
7	H	-1.098
8	H	-0.795

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

	x	y	z	Total
	2.577	2.180	0.000	3.376
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.734	-2.720	0.000
y	-2.720	-24.044	0.000
z	0.000	0.000	-25.001

Traceless
	x	y	z
x	-0.211	-2.720	0.000
y	-2.720	0.823	0.000
z	0.000	0.000	-0.612

Polar
3z²-r²	-1.225
x²-y²	-0.690
xy	-2.720
xz	0.000
yz	0.000

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

	x	y	z
x	7.764	1.718	0.000
y	1.718	7.315	0.000
z	0.000	0.000	4.196

<r²> (average value of r²) Å²

<r²>	83.371
(<r²>)^1/2	9.131

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/daug-cc-pVDZ

	hartrees
Energy at 0K	-191.850397
Energy at 298.15K
HF Energy	-191.850397
Nuclear repulsion energy	104.730451

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/daug-cc-pVDZ

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	3282	1.37	55.19	0.61	0.76
2	A'	3206	3206	9.89	125.52	0.22	0.36
3	A'	3174	3174	4.76	72.49	0.10	0.17
4	A'	2949	2949	130.08	181.98	0.29	0.44
5	A'	1806	1806	129.39	20.62	0.60	0.75
6	A'	1693	1693	70.49	73.24	0.13	0.23
7	A'	1425	1425	35.51	5.44	0.66	0.80
8	A'	1410	1410	8.90	9.07	0.12	0.21
9	A'	1305	1305	2.65	21.36	0.27	0.42
10	A'	1059	1059	3.34	2.78	0.73	0.85
11	A'	947	947	60.99	6.90	0.07	0.13
12	A'	678	678	13.34	0.62	0.74	0.85
13	A'	279	279	7.21	3.46	0.30	0.46
14	A"	1051	1051	0.38	4.77	0.75	0.86
15	A"	1033	1033	45.92	0.42	0.75	0.86
16	A"	1025	1025	3.29	0.11	0.75	0.86
17	A"	563	563	10.10	0.89	0.75	0.86
18	A"	154	154	6.39	0.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13519.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13519.2 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/daug-cc-pVDZ

A	B	C
0.76409	0.20947	0.16440

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

Geometric Data calculated at B1B95/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.288
C2	0.000	0.896
C3	1.329	0.768
O4	-0.495	-1.433
H5	-1.978	-0.073
H6	-0.478	1.874
H7	1.987	1.633
H8	1.778	-0.223

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4798	2.4556	1.2104	1.1111	2.2011	3.4578	2.6666
C2	1.4798		1.3351	2.3809	2.2019	1.0891	2.1197	2.1009
C3	2.4556	1.3351		2.8588	3.4119	2.1186	1.0867	1.0884
O4	1.2104	2.3809	2.8588		2.0124	3.3076	3.9449	2.5751
H5	1.1111	2.2019	3.4119	2.0124		2.4576	4.3163	3.7588
H6	2.2011	1.0891	2.1186	3.3076	2.4576		2.4771	3.0804
H7	3.4578	2.1197	1.0867	3.9449	4.3163	2.4771		1.8676
H8	2.6666	2.1009	1.0884	2.5751	3.7588	3.0804	1.8676

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.381	C1	C2	H6	117.114
C2	C1	O4	124.206	C2	C1	H5	115.666
C2	C3	H7	121.816	C2	C3	H8	119.850
C3	C2	H6	121.505	O4	C1	H5	120.128
H7	C3	H8	118.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.259
2	C	2.035
3	C	0.503
4	O	-0.589
5	H	-0.645
6	H	-0.983
7	H	-0.807
8	H	-0.773

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

	x	y	z	Total
	0.235	2.755	0.000	2.765
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.275	-0.679	0.000
y	-0.679	-26.468	0.000
z	0.000	0.000	-24.965

Traceless
	x	y	z
x	5.441	-0.679	0.000
y	-0.679	-3.848	0.000
z	0.000	0.000	-1.594

Polar
3z²-r²	-3.187
x²-y²	6.192
xy	-0.679
xz	0.000
yz	0.000

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

	x	y	z
x	7.874	0.619	0.000
y	0.619	6.672	0.000
z	0.000	0.000	4.174

<r²> (average value of r²) Å²

<r²>	74.985
(<r²>)^1/2	8.659

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B1B95/daug-cc-pVDZ

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: B1B95/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)