CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1 bisecting, trans	¹A
1	2	no	CS eclipsed, cis	¹A^'

Conformer 1 (C1 bisecting, trans)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-613.105351
Energy at 298.15K
HF Energy	-612.912374
Nuclear repulsion energy	142.272613

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 B2PLYP=FULLultrafine/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	3203	3039	0.59	56.80	0.66	0.79
2	A	3128	2967	8.57	91.16	0.09	0.17
3	A	3006	2852	63.95	90.95	0.28	0.44
4	A	1816	1722	119.37	9.74	0.44	0.61
5	A	1495	1418	11.59	10.75	0.74	0.85
6	A	1435	1361	6.63	5.94	0.58	0.73
7	A	1311	1244	25.28	2.59	0.56	0.72
8	A	1218	1155	2.52	8.05	0.75	0.86
9	A	1061	1007	37.82	5.39	0.32	0.48
10	A	1053	999	1.40	5.61	0.75	0.86
11	A	817	775	33.15	10.84	0.43	0.60
12	A	716	680	10.56	5.89	0.52	0.69
13	A	461	437	9.36	5.29	0.31	0.48
14	A	279	265	12.05	1.82	0.63	0.77
15	A	42	40	17.28	1.54	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 10519.7 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 9980.0 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
1.09740	0.08887	0.08440

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	0.652	0.107
C2	1.163	-0.355	0.135
Cl3	-1.565	-0.155	-0.059
O4	2.297	-0.042	-0.154
H5	0.021	1.217	1.042
H6	0.167	1.343	-0.724
H7	0.893	-1.378	0.457

Atom - Atom Distances (Å)

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5193	1.7920	2.3886	1.0925	1.0892	2.2357
C2	1.5193		2.7421	1.2116	2.1450	2.1479	1.1062
Cl3	1.7920	2.7421		3.8649	2.3679	2.3844	2.7937
O4	2.3886	1.2116	3.8649		2.8631	2.6037	2.0328
H5	1.0925	2.1450	2.3679	2.8631		1.7763	2.8003
H6	1.0892	2.1479	2.3844	2.6037	1.7763		3.0541
H7	2.2357	1.1062	2.7937	2.0328	2.8003	3.0541

picture of chloroacetaldehyde state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.605	C1	C2	H7	115.872
C2	C1	Cl3	111.546	C2	C1	H5	109.337
C2	C1	H6	109.762	Cl3	C1	H5	107.874
Cl3	C1	H6	109.256	O4	C2	H7	122.507
H5	C1	H6	109.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.448
2	C	0.254
3	Cl	-0.064
4	O	-0.359
5	H	0.231
6	H	0.233
7	H	0.154

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

	x	y	z	Total
	-0.573	0.549	0.736	1.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.994	-0.391	0.955
y	-0.391	-28.298	0.044
z	0.955	0.044	-29.185

Traceless
	x	y	z
x	-10.252	-0.391	0.955
y	-0.391	5.792	0.044
z	0.955	0.044	4.460

Polar
3z²-r²	8.920
x²-y²	-10.696
xy	-0.391
xz	0.955
yz	0.044

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

	x	y	z
x	6.595	0.578	-0.138
y	0.578	4.267	-0.166
z	-0.138	-0.166	3.231

<r²> (average value of r²) Å²

<r²>	124.039
(<r²>)^1/2	11.137

Conformer 2 (CS eclipsed, cis)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-613.103974
Energy at 298.15K
HF Energy	-612.910652
Nuclear repulsion energy	146.464697

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 B2PLYP=FULLultrafine/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'	3106	2946	16.16	109.91	0.06	0.11
2	A'	2954	2803	101.05	166.81	0.33	0.50
3	A'	1835	1741	110.18	6.80	0.56	0.71
4	A'	1491	1414	21.54	16.81	0.70	0.82
5	A'	1434	1360	14.63	10.22	0.61	0.76
6	A'	1348	1279	21.90	6.78	0.50	0.67
7	A'	963	913	5.73	4.70	0.69	0.82
8	A'	784	744	7.94	7.23	0.12	0.21
9	A'	641	608	43.53	7.69	0.51	0.68
10	A'	216	205	2.55	1.61	0.55	0.71
11	A"	3158	2996	1.47	68.77	0.75	0.86
12	A"	1234	1171	2.00	5.33	0.75	0.86
13	A"	1057	1003	1.76	12.17	0.75	0.86
14	A"	713	676	1.86	3.07	0.75	0.86
15	A"	165	156	0.71	1.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10548.9 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 10007.7 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.50321	0.12702	0.10337

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.926	0.000
C2	1.366	0.270	0.000
Cl3	-1.347	-0.234	0.000
O4	1.585	-0.919	0.000
H5	-0.083	1.566	0.882
H6	-0.083	1.566	-0.882
H7	2.189	1.015	0.000

Atom - Atom Distances (Å)

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5154	1.7773	2.4321	1.0937	1.0937	2.1910
C2	1.5154		2.7596	1.2085	2.1356	2.1356	1.1103
Cl3	1.7773	2.7596		3.0116	2.3699	2.3699	3.7503
O4	2.4321	1.2085	3.0116		3.1207	3.1207	2.0257
H5	1.0937	2.1356	2.3699	3.1207		1.7648	2.4993
H6	1.0937	2.1356	2.3699	3.1207	1.7648		2.4993
H7	2.1910	1.1103	3.7503	2.0257	2.4993	2.4993

picture of chloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.104	C1	C2	H7	112.197
C2	C1	Cl3	113.643	C2	C1	H5	108.796
C2	C1	H6	108.796	Cl3	C1	H5	108.934
Cl3	C1	H6	108.934	O4	C2	H7	121.699
H5	C1	H6	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.458
2	C	0.257
3	Cl	-0.033
4	O	-0.338
5	H	0.220
6	H	0.220
7	H	0.133

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

	x	y	z	Total
	0.704	3.412	0.000	3.484
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.321	3.563	-0.001
y	3.563	-29.490	-0.010
z	-0.001	-0.010	-29.270

Traceless
	x	y	z
x	-2.941	3.563	-0.001
y	3.563	1.306	-0.010
z	-0.001	-0.010	1.635

Polar
3z²-r²	3.270
x²-y²	-2.831
xy	3.563
xz	-0.001
yz	-0.010

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

	x	y	z
x	5.724	0.642	-0.000
y	0.642	5.301	0.001
z	-0.000	0.001	3.107

<r²> (average value of r²) Å²

<r²>	106.681
(<r²>)^1/2	10.329

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)