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	hartrees
Energy at 0K	-638.766313
Energy at 298.15K	-638.771157
HF Energy	-638.766313
Nuclear repulsion energy	156.620389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	2978	16.40
2	A'	3060	2946	16.79
3	A'	1517	1460	2.63
4	A'	1495	1439	3.98
5	A'	1411	1359	3.38
6	A'	1280	1232	8.98
7	A'	1069	1029	12.63
8	A'	1033	995	118.64
9	A'	759	731	43.80
10	A'	379	365	2.46
11	A'	242	233	11.12
12	A"	3156	3038	8.64
13	A"	3110	2993	13.00
14	A"	1299	1250	0.00
15	A"	1214	1168	1.24
16	A"	1057	1017	1.79
17	A"	796	766	0.77
18	A"	123	118	9.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	0.000
C2	0.992	-0.519	0.000
Cl3	-1.672	-0.050	0.000
F4	2.275	0.019	0.000
H5	0.095	1.240	0.880
H6	0.095	1.240	-0.880
H7	0.902	-1.158	0.881
H8	0.902	-1.158	-0.881

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.4997	1.7958	2.3491	1.0887	1.0887	2.1682	2.1682
C2	1.4997		2.7045	1.3907	2.1614	2.1614	1.0923	1.0923
Cl3	1.7958	2.7045		3.9468	2.3576	2.3576	2.9374	2.9374
F4	2.3491	1.3907	3.9468		2.6489	2.6489	2.0110	2.0110
H5	1.0887	2.1614	2.3576	2.6489		1.7603	2.5296	3.0825
H6	1.0887	2.1614	2.3576	2.6489	1.7603		3.0825	2.5296
H7	2.1682	1.0923	2.9374	2.0110	2.5296	3.0825		1.7628
H8	2.1682	1.0923	2.9374	2.0110	3.0825	2.5296	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.669	C1	C2	H7	112.603
C1	C2	H8	112.603	C2	C1	Cl3	109.982
C2	C1	H5	112.272	C2	C1	H6	112.272
Cl3	C1	H5	107.077	Cl3	C1	H6	107.077
F4	C2	H7	107.565	F4	C2	H8	107.565
H5	C1	H6	107.892	H7	C2	H8	107.602

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.092
2	C	0.075
3	Cl	-0.161
4	F	-0.252
5	H	0.122
6	H	0.122
7	H	0.093
8	H	0.093

	x	y	z	Total
	-0.017	0.049	0.000	0.052
CHELPG
AIM
ESP

	x	y	z
x	7.027	0.295	0.000
y	0.295	5.139	0.000
z	0.000	0.000	4.714

<r²>	134.669
(<r²>)^1/2	11.605

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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