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 B1B95/cc-pVTZ

	hartrees
Energy at 0K	-638.730902
Energy at 298.15K	-638.735775
HF Energy	-638.730902
Nuclear repulsion energy	157.953151

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2983	15.82
2	A'	3077	2945	17.82
3	A'	1518	1453	2.38
4	A'	1494	1430	4.71
5	A'	1415	1354	4.20
6	A'	1275	1220	5.90
7	A'	1095	1048	61.55
8	A'	1080	1034	68.25
9	A'	789	756	40.41
10	A'	386	369	2.51
11	A'	233	223	10.79
12	A"	3183	3046	7.77
13	A"	3131	2996	14.56
14	A"	1301	1246	0.01
15	A"	1218	1166	1.37
16	A"	1059	1013	1.79
17	A"	792	758	0.85
18	A"	125	119	9.26

Unscaled Zero Point Vibrational Energy (zpe) 13144.4 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 12580.5 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/cc-pVTZ

A	B	C
1.01234	0.08072	0.07693

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	0.980	-0.526	0.000
Cl3	-1.655	-0.040	0.000
F4	2.257	-0.005	0.000
H5	0.114	1.232	0.886
H6	0.114	1.232	-0.886
H7	0.856	-1.143	0.888
H8	0.856	-1.143	-0.888

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5065	1.7806	2.3409	1.0843	1.0843	2.1500	2.1500
C2	1.5065		2.6791	1.3790	2.1510	2.1510	1.0883	1.0883
Cl3	1.7806	2.6791		3.9114	2.3517	2.3517	2.8824	2.8824
F4	2.3409	1.3790	3.9114		2.6280	2.6280	2.0116	2.0116
H5	1.0843	2.1510	2.3517	2.6280		1.7728	2.4884	3.0561
H6	1.0843	2.1510	2.3517	2.6280	1.7728		3.0561	2.4884
H7	2.1500	1.0883	2.8824	2.0116	2.4884	3.0561		1.7757
H8	2.1500	1.0883	2.8824	2.0116	3.0561	2.4884	1.7757

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	108.365	C1	C2	H7	110.880
C1	C2	H8	110.880	C2	C1	Cl3	108.901
C2	C1	H5	111.208	C2	C1	H6	111.208
Cl3	C1	H5	107.864	Cl3	C1	H6	107.864
F4	C2	H7	108.663	F4	C2	H8	108.663
H5	C1	H6	109.676	H7	C2	H8	109.328

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.173
2	C	0.077
3	Cl	-0.156
4	F	-0.229
5	H	0.147
6	H	0.147
7	H	0.093
8	H	0.093

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

	x	y	z	Total
	0.085	0.091	0.000	0.125
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.191	-0.549	0.000
y	-0.549	-28.776	0.000
z	0.000	0.000	-29.349

Traceless
	x	y	z
x	-8.128	-0.549	0.000
y	-0.549	4.494	0.000
z	0.000	0.000	3.634

Polar
3z²-r²	7.268
x²-y²	-8.415
xy	-0.549
xz	0.000
yz	0.000

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

	x	y	z
x	6.756	0.296	0.000
y	0.296	4.975	0.000
z	0.000	0.000	4.481

<r²> (average value of r²) Å²

<r²>	132.246
(<r²>)^1/2	11.500

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-638.730237
Energy at 298.15K	-638.735221
HF Energy	-638.730237
Nuclear repulsion energy	161.871835

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3035	5.11
2	A	3118	2985	26.87
3	A	3106	2973	6.41
4	A	3054	2923	28.08
5	A	1499	1434	3.84
6	A	1464	1401	9.47
7	A	1425	1364	10.70
8	A	1330	1273	24.61
9	A	1277	1222	0.65
10	A	1223	1170	6.47
11	A	1130	1082	71.56
12	A	1066	1020	19.06
13	A	980	938	6.21
14	A	860	823	8.12
15	A	694	664	28.77
16	A	463	443	12.06
17	A	282	270	0.95
18	A	126	121	1.96

Unscaled Zero Point Vibrational Energy (zpe) 13133.8 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 12570.4 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/cc-pVTZ

A	B	C
0.46010	0.11005	0.09640

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.837	-0.294
C2	1.192	0.409	0.361
Cl3	-1.425	-0.283	0.064
F4	1.661	-0.752	-0.203
H5	-0.378	1.818	0.068
H6	0.026	0.869	-1.373
H7	1.946	1.186	0.215
H8	1.050	0.240	1.427

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.4991	1.7825	2.3635	1.0858	1.0849	2.1232	2.1469
C2	1.4991		2.7238	1.3730	2.1304	2.1396	1.0920	1.0888
Cl3	1.7825	2.7238		3.1330	2.3476	2.3452	3.6801	2.8734
F4	2.3635	1.3730	3.1330		3.2920	2.5823	2.0029	2.0042
H5	1.0858	2.1304	2.3476	3.2920		1.7725	2.4126	2.5245
H6	1.0849	2.1396	2.3452	2.5823	1.7725		2.5110	3.0467
H7	2.1232	1.0920	3.6801	2.0029	2.4126	2.5110		1.7793
H8	2.1469	1.0888	2.8734	2.0042	2.5245	3.0467	1.7793

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	110.675	C1	C2	H7	109.043
C1	C2	H8	111.116	C2	C1	Cl3	111.912
C2	C1	H5	109.974	C2	C1	H6	110.768
Cl3	C1	H5	107.360	Cl3	C1	H6	107.231
F4	C2	H7	108.152	F4	C2	H8	108.445
H5	C1	H6	109.486	H7	C2	H8	109.352

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.164
2	C	0.087
3	Cl	-0.152
4	F	-0.223
5	H	0.135
6	H	0.146
7	H	0.081
8	H	0.089

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

	x	y	z	Total
	0.823	2.567	0.286	2.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.008	2.271	0.979
y	2.271	-29.301	-0.487
z	0.979	-0.487	-29.268

Traceless
	x	y	z
x	-3.723	2.271	0.979
y	2.271	1.837	-0.487
z	0.979	-0.487	1.886

Polar
3z²-r²	3.772
x²-y²	-3.707
xy	2.271
xz	0.979
yz	-0.487

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

	x	y	z
x	6.335	0.797	-0.031
y	0.797	5.294	-0.158
z	-0.031	-0.158	4.678

<r²> (average value of r²) Å²

<r²>	114.934
(<r²>)^1/2	10.721

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

using model chemistry: B1B95/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: B1B95/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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