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	hartrees
Energy at 0K	-638.635322
Energy at 298.15K	-638.640237
Nuclear repulsion energy	166.092611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3048	7.68
2	A	3174	3031	8.88
3	A	3129	2988	19.27
4	A	3084	2945	4.84
5	A	1494	1426	2.13
6	A	1487	1420	4.27
7	A	1427	1363	31.71
8	A	1385	1322	9.72
9	A	1316	1256	50.28
10	A	1174	1121	132.13
11	A	1141	1089	18.90
12	A	1042	995	24.14
13	A	930	888	42.31
14	A	683	652	71.89
15	A	473	451	9.73
16	A	375	358	2.10
17	A	319	305	1.74
18	A	263	251	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.412	0.107	0.387
C2	1.252	-1.034	-0.111
H3	0.423	0.212	1.474
F4	0.841	1.274	-0.166
Cl5	-1.316	-0.128	-0.055
H6	1.175	-1.105	-1.196
H7	2.294	-0.851	0.161
H8	0.928	-1.975	0.332

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5021	1.0912	1.3606	1.7999	2.1350	2.1237	2.1457
C2	1.5021		2.1798	2.3452	2.7245	1.0902	1.0921	1.0896
H3	1.0912	2.1798		1.9973	2.3405	3.0704	2.5206	2.5179
F4	1.3606	2.3452	1.9973		2.5749	2.6136	2.5952	3.2882
Cl5	1.7999	2.7245	2.3405	2.5749		2.9094	3.6885	2.9327
H6	2.1350	1.0902	3.0704	2.6136	2.9094		1.7772	1.7768
H7	2.1237	1.0921	2.5206	2.5952	3.6885	1.7772		1.7772
H8	2.1457	1.0896	2.5179	3.2882	2.9327	1.7768	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.868	C1	C2	H7	108.865
C1	C2	H8	110.762	C2	C1	H3	113.451
C2	C1	F4	109.913	C2	C1	Cl5	110.877
H3	C1	F4	108.604	H3	C1	Cl5	105.469
F4	C1	Cl5	108.319	H6	C2	H7	109.042
H6	C2	H8	109.190	H7	C2	H8	109.085

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: B1B95/6-31G**

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	0.094
2	C	-0.382
3	H	0.163
4	F	-0.272
5	Cl	-0.066
6	H	0.163
7	H	0.150
8	H	0.149

	x	y	z	Total
	1.602	-1.314	0.922	2.268
CHELPG
AIM
ESP

	x	y	z
x	6.142	0.007	0.285
y	0.007	4.162	0.062
z	0.285	0.062	4.026

<r²>	105.029
(<r²>)^1/2	10.248

All results from a given calculation for CH3CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)