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	hartrees
Energy at 0K	-638.637877
Energy at 298.15K	-638.642654
Nuclear repulsion energy	160.880723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3069	34.79
2	A	3172	3049	3.70
3	A	3158	3036	11.51
4	A	3065	2947	6.80
5	A	1507	1448	8.62
6	A	1499	1441	10.50
7	A	1451	1395	29.01
8	A	1356	1303	11.27
9	A	1294	1244	47.92
10	A	1146	1101	25.90
11	A	1119	1075	91.87
12	A	1038	997	35.35
13	A	871	837	67.82
14	A	629	604	67.34
15	A	452	435	13.38
16	A	343	330	1.97
17	A	310	298	2.98
18	A	248	239	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.443	0.080	0.406
C2	1.262	-1.080	-0.119
H3	0.451	0.203	1.489
F4	0.911	1.304	-0.168
Cl5	-1.370	-0.109	-0.056
H6	1.181	-1.145	-1.208
H7	2.316	-0.930	0.148
H8	0.914	-2.021	0.320

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5131	1.0908	1.4310	1.8809	2.1560	2.1428	2.1540
C2	1.5131		2.2112	2.4102	2.8064	1.0943	1.0971	1.0949
H3	1.0908	2.2112		2.0421	2.4094	3.1027	2.5609	2.5549
F4	1.4310	2.4102	2.0421		2.6857	2.6745	2.6583	3.3606
Cl5	1.8809	2.8064	2.4094	2.6857		2.9850	3.7818	3.0026
H6	2.1560	1.0943	3.1027	2.6745	2.9850		1.7812	1.7815
H7	2.1428	1.0971	2.5609	2.6583	3.7818	1.7812		1.7838
H8	2.1540	1.0949	2.5549	3.3606	3.0026	1.7815	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.529	C1	C2	H7	109.323
C1	C2	H8	110.335	C2	C1	H3	115.290
C2	C1	F4	109.871	C2	C1	Cl5	111.094
H3	C1	F4	107.381	H3	C1	Cl5	105.228
F4	C1	Cl5	107.600	H6	C2	H7	108.750
H6	C2	H8	108.933	H7	C2	H8	108.935

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

using model chemistry: B3LYP/SDD

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	-0.085
2	C	-0.567
3	H	0.246
4	F	-0.225
5	Cl	-0.053
6	H	0.244
7	H	0.221
8	H	0.219

	x	y	z	Total
	1.638	-2.076	1.246	2.923
CHELPG
AIM
ESP

	x	y	z
x	6.048	0.131	0.382
y	0.131	3.777	0.022
z	0.382	0.022	3.399

<r²>	111.174
(<r²>)^1/2	10.544

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

using model chemistry: B3LYP/SDD

States and conformations

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