CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-635.508745
Energy at 298.15K	-635.513463
HF Energy	-635.508745
Nuclear repulsion energy	153.384472

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3025	11.93
2	A'	2979	2959	24.59
3	A'	1544	1534	0.64
4	A'	1508	1498	4.37
5	A'	1404	1395	2.36
6	A'	1265	1257	13.98
7	A'	1005	998	35.81
8	A'	994	987	24.57
9	A'	681	676	46.30
10	A'	344	342	0.98
11	A'	221	219	13.31
12	A"	3108	3088	9.62
13	A"	3020	3000	30.15
14	A"	1303	1294	0.36
15	A"	1188	1180	0.08
16	A"	1041	1035	2.22
17	A"	805	800	2.09
18	A"	125	124	8.86

Unscaled Zero Point Vibrational Energy (zpe) 12789.3 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12706.1 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 BLYP/3-21G*

A	B	C
0.96971	0.07587	0.07233

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.621	0.000
C2	1.023	-0.529	0.000
Cl3	-1.709	-0.084	0.000
F4	2.325	0.079	0.000
H5	0.102	1.238	0.900
H6	0.102	1.238	-0.900
H7	0.890	-1.153	0.899
H8	0.890	-1.153	-0.899

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5390	1.8484	2.3874	1.0965	1.0965	2.1789	2.1789
C2	1.5390		2.7673	1.4371	2.1866	2.1866	1.1023	1.1023
Cl3	1.8484	2.7673		4.0369	2.4165	2.4165	2.9505	2.9505
F4	2.3874	1.4371	4.0369		2.6638	2.6638	2.0936	2.0936
H5	1.0965	2.1866	2.4165	2.6638		1.8006	2.5177	3.0947
H6	1.0965	2.1866	2.4165	2.6638	1.8006		3.0947	2.5177
H7	2.1789	1.1023	2.9505	2.0936	2.5177	3.0947		1.7983
H8	2.1789	1.1023	2.9505	2.0936	3.0947	2.5177	1.7983

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	106.631	C1	C2	H7	110.066
C1	C2	H8	110.066	C2	C1	Cl3	109.221
C2	C1	H5	111.022	C2	C1	H6	111.022
Cl3	C1	H5	107.526	Cl3	C1	H6	107.526
F4	C2	H7	110.370	F4	C2	H8	110.370
H5	C1	H6	110.389	H7	C2	H8	109.310

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.481
2	C	-0.066
3	Cl	-0.072
4	F	-0.257
5	H	0.243
6	H	0.243
7	H	0.196
8	H	0.196

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

	x	y	z	Total
	0.488	0.091	0.000	0.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.261	-0.714	0.000
y	-0.714	-28.863	0.000
z	0.000	0.000	-29.597

Traceless
	x	y	z
x	-8.031	-0.714	0.000
y	-0.714	4.566	0.000
z	0.000	0.000	3.465

Polar
3z²-r²	6.929
x²-y²	-8.398
xy	-0.714
xz	0.000
yz	0.000

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

	x	y	z
x	6.133	0.489	0.000
y	0.489	3.965	0.000
z	0.000	0.000	3.604

<r²> (average value of r²) Å²

<r²>	139.223
(<r²>)^1/2	11.799

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-635.507911
Energy at 298.15K	-635.512729
HF Energy	-635.507911
Nuclear repulsion energy	157.974271

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3078	6.81
2	A	3036	3017	15.13
3	A	2995	2976	27.45
4	A	2933	2914	35.45
5	A	1526	1516	1.95
6	A	1484	1474	7.89
7	A	1419	1410	12.48
8	A	1326	1318	22.40
9	A	1243	1235	2.38
10	A	1207	1200	0.47
11	A	1057	1050	9.17
12	A	1031	1025	41.19
13	A	928	922	5.31
14	A	832	827	2.59
15	A	610	606	29.53
16	A	437	435	12.87
17	A	268	267	1.01
18	A	112	111	1.71

Unscaled Zero Point Vibrational Energy (zpe) 12771.1 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12688.1 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 BLYP/3-21G*

A	B	C
0.41601	0.10824	0.09306

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.072	0.893	-0.301
C2	1.233	0.434	0.356
Cl3	-1.444	-0.292	0.068
F4	1.648	-0.815	-0.198
H5	-0.379	1.874	0.084
H6	0.030	0.918	-1.392
H7	2.002	1.208	0.163
H8	1.091	0.337	1.446

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5317	1.8493	2.4258	1.0978	1.0969	2.1486	2.1706
C2	1.5317		2.7883	1.4278	2.1793	2.1774	1.1080	1.1031
Cl3	1.8493	2.7883		3.1463	2.4133	2.4015	3.7590	2.9527
F4	2.4258	1.4278	3.1463		3.3793	2.6546	2.0851	2.0835
H5	1.0978	2.1793	2.4133	3.3793		1.8059	2.4743	2.5256
H6	1.0969	2.1774	2.4015	2.6546	1.8059		2.5286	3.0854
H7	2.1486	1.1080	3.7590	2.0851	2.4743	2.5286		1.7982
H8	2.1706	1.1031	2.9527	2.0835	2.5256	3.0854	1.7982

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.054	C1	C2	H7	107.893
C1	C2	H8	109.874	C2	C1	Cl3	110.764
C2	C1	H5	110.872	C2	C1	H6	110.774
Cl3	C1	H5	107.171	Cl3	C1	H6	106.374
F4	C2	H7	109.984	F4	C2	H8	110.161
H5	C1	H6	110.736	H7	C2	H8	108.832

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.480
2	C	-0.061
3	Cl	-0.060
4	F	-0.253
5	H	0.227
6	H	0.245
7	H	0.185
8	H	0.197

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

	x	y	z	Total
	1.123	2.635	0.204	2.872
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.922	2.191	0.870
y	2.191	-29.312	-0.390
z	0.870	-0.390	-29.427

Traceless
	x	y	z
x	-3.553	2.191	0.870
y	2.191	1.863	-0.390
z	0.870	-0.390	1.690

Polar
3z²-r²	3.380
x²-y²	-3.611
xy	2.191
xz	0.870
yz	-0.390

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

	x	y	z
x	5.457	0.942	-0.131
y	0.942	4.524	-0.105
z	-0.131	-0.105	3.729

<r²> (average value of r²) Å²

<r²>	118.501
(<r²>)^1/2	10.886

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: BLYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: BLYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)