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	hartrees
Energy at 0K	-638.247788
Energy at 298.15K	-638.252608
HF Energy	-638.247788
Nuclear repulsion energy	164.263871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3056	8.24
2	A	3088	3037	9.35
3	A	3036	2986	22.76
4	A	3006	2956	5.54
5	A	1468	1443	2.15
6	A	1463	1439	4.94
7	A	1392	1369	27.73
8	A	1349	1327	11.58
9	A	1279	1258	51.23
10	A	1129	1111	118.94
11	A	1111	1092	22.20
12	A	1015	999	24.03
13	A	899	884	44.86
14	A	647	637	75.54
15	A	461	453	10.72
16	A	361	355	2.03
17	A	312	307	1.86
18	A	260	256	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.106	0.390
C2	1.257	-1.050	-0.112
H3	0.428	0.212	1.487
F4	0.863	1.282	-0.167
Cl5	-1.334	-0.123	-0.055
H6	1.182	-1.120	-1.208
H7	2.310	-0.877	0.166
H8	0.920	-1.999	0.334

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5123	1.1022	1.3738	1.8259	2.1535	2.1408	2.1639
C2	1.5123		2.1994	2.3663	2.7522	1.1010	1.1033	1.1006
H3	1.1022	2.1994		2.0172	2.3658	3.0998	2.5442	2.5417
F4	1.3738	2.3663	2.0172		2.6104	2.6380	2.6206	3.3194
Cl5	1.8259	2.7522	2.3658	2.6104		2.9422	3.7280	2.9578
H6	2.1535	1.1010	3.0998	2.6380	2.9422		1.7943	1.7938
H7	2.1408	1.1033	2.5442	2.6206	3.7280	1.7943		1.7944
H8	2.1639	1.1006	2.5417	3.3194	2.9578	1.7938	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.986	C1	C2	H7	108.859
C1	C2	H8	110.842	C2	C1	H3	113.614
C2	C1	F4	110.062	C2	C1	Cl5	110.717
H3	C1	F4	108.620	H3	C1	Cl5	105.098
F4	C1	Cl5	108.511	H6	C2	H7	108.971
H6	C2	H8	109.134	H7	C2	H8	109.016

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

using model chemistry: PBEPBEultrafine/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	0.039
2	C	-0.504
3	H	0.193
4	F	-0.232
5	Cl	-0.068
6	H	0.199
7	H	0.186
8	H	0.187

	x	y	z	Total
	1.666	-1.209	0.870	2.235
CHELPG
AIM
ESP

	x	y	z
x	6.379	0.000	0.280
y	0.000	4.286	0.059
z	0.280	0.059	4.086

<r²>	107.066
(<r²>)^1/2	10.347

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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