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 HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-637.089369
Energy at 298.15K	-637.094425
HF Energy	-637.089369
Nuclear repulsion energy	158.027236

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	2956	21.43
2	A'	3218	2930	19.24
3	A'	1646	1498	1.97
4	A'	1622	1477	7.60
5	A'	1551	1412	4.31
6	A'	1398	1273	13.84
7	A'	1164	1060	153.37
8	A'	1138	1036	12.69
9	A'	825	751	66.66
10	A'	412	375	3.04
11	A'	266	242	12.63
12	A"	3312	3015	11.57
13	A"	3266	2974	15.54
14	A"	1413	1287	0.17
15	A"	1329	1210	3.01
16	A"	1152	1049	1.47
17	A"	852	776	0.33
18	A"	139	127	11.57

Unscaled Zero Point Vibrational Energy (zpe) 13974.7 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 12722.6 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 HF/aug-cc-pVTZ

A	B	C
1.01748	0.08053	0.07676

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	0.996	-0.522	0.000
Cl3	-1.660	-0.051	0.000
F4	2.251	0.014	0.000
H5	0.104	1.226	0.881
H6	0.104	1.226	-0.881
H7	0.888	-1.136	0.882
H8	0.888	-1.136	-0.882

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5121	1.7887	2.3298	1.0768	1.0768	2.1524	2.1524
C2	1.5121		2.6975	1.3641	2.1509	2.1509	1.0801	1.0801
Cl3	1.7887	2.6975		3.9112	2.3493	2.3493	2.9061	2.9061
F4	2.3298	1.3641	3.9112		2.6177	2.6177	1.9891	1.9891
H5	1.0768	2.1509	2.3493	2.6177		1.7619	2.4880	3.0494
H6	1.0768	2.1509	2.3493	2.6177	1.7619		3.0494	2.4880
H7	2.1524	1.0801	2.9061	1.9891	2.4880	3.0494		1.7646
H8	2.1524	1.0801	2.9061	1.9891	3.0494	2.4880	1.7646

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	108.090	C1	C2	H7	111.177
C1	C2	H8	111.177	C2	C1	Cl3	109.331
C2	C1	H5	111.256	C2	C1	H6	111.256
Cl3	C1	H5	107.530	Cl3	C1	H6	107.530
F4	C2	H7	108.380	F4	C2	H8	108.380
H5	C1	H6	109.795	H7	C2	H8	109.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	C	-0.108
3	Cl	-0.307
4	F	-0.487
5	H	0.288
6	H	0.288
7	H	0.327
8	H	0.327

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

	x	y	z	Total
	0.138	0.077	0.000	0.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.643	-0.876	0.000
y	-0.876	-28.955	0.000
z	0.000	0.000	-29.574

Traceless
	x	y	z
x	-9.378	-0.876	0.000
y	-0.876	5.153	0.000
z	0.000	0.000	4.225

Polar
3z²-r²	8.451
x²-y²	-9.687
xy	-0.876
xz	0.000
yz	0.000

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

	x	y	z
x	7.004	0.271	0.000
y	0.271	5.407	0.000
z	0.000	0.000	5.027

<r²> (average value of r²) Å²

<r²>	132.861
(<r²>)^1/2	11.527

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-637.088158
Energy at 298.15K	-637.093318
HF Energy	-637.088158
Nuclear repulsion energy	161.848538

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3003	8.14
2	A	3253	2962	28.44
3	A	3237	2947	17.00
4	A	3191	2905	31.27
5	A	1630	1484	2.46
6	A	1595	1453	10.95
7	A	1556	1416	12.96
8	A	1453	1323	38.84
9	A	1388	1263	0.02
10	A	1323	1204	8.21
11	A	1205	1097	87.14
12	A	1154	1050	23.22
13	A	1050	956	5.39
14	A	926	843	14.04
15	A	722	657	43.12
16	A	503	458	16.23
17	A	304	277	1.07
18	A	141	129	2.54

Unscaled Zero Point Vibrational Energy (zpe) 13964.1 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 12712.9 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 HF/aug-cc-pVTZ

A	B	C
0.46649	0.10891	0.09578

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.835	-0.293
C2	1.202	0.399	0.363
Cl3	-1.435	-0.280	0.064
F4	1.666	-0.745	-0.206
H5	-0.369	1.807	0.076
H6	0.027	0.870	-1.364
H7	1.950	1.170	0.219
H8	1.065	0.222	1.420

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5060	1.7892	2.3580	1.0782	1.0773	2.1216	2.1495
C2	1.5060		2.7395	1.3590	2.1295	2.1412	1.0837	1.0804
Cl3	1.7892	2.7395		3.1474	2.3431	2.3443	3.6856	2.8876
F4	2.3580	1.3590	3.1474		3.2765	2.5765	1.9820	1.9848
H5	1.0782	2.1295	2.3431	3.2765		1.7627	2.4094	2.5243
H6	1.0773	2.1412	2.3443	2.5765	1.7627		2.5088	3.0403
H7	2.1216	1.0837	3.6856	1.9820	2.4094	2.5088		1.7673
H8	2.1495	1.0804	2.8876	1.9848	2.5243	3.0403	1.7673

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	110.677	C1	C2	H7	108.927
C1	C2	H8	111.359	C2	C1	Cl3	112.188
C2	C1	H5	109.873	C2	C1	H6	110.867
Cl3	C1	H5	106.973	Cl3	C1	H6	107.101
F4	C2	H7	107.935	F4	C2	H8	108.372
H5	C1	H6	109.718	H7	C2	H8	109.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.339
2	C	-0.119
3	Cl	-0.303
4	F	-0.472
5	H	0.296
6	H	0.277
7	H	0.316
8	H	0.343

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

	x	y	z	Total
	0.946	2.829	0.339	3.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.814	2.550	1.198
y	2.550	-29.721	-0.614
z	1.198	-0.614	-29.532

Traceless
	x	y	z
x	-4.188	2.550	1.198
y	2.550	1.952	-0.614
z	1.198	-0.614	2.236

Polar
3z²-r²	4.472
x²-y²	-4.093
xy	2.550
xz	1.198
yz	-0.614

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

	x	y	z
x	6.622	0.650	-0.051
y	0.650	5.694	-0.100
z	-0.051	-0.100	5.177

<r²> (average value of r²) Å²

<r²>	115.741
(<r²>)^1/2	10.758

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

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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