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	hartrees
Energy at 0K	-638.442654
Energy at 298.15K	-638.447584
HF Energy	-638.442654
Nuclear repulsion energy	166.443053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3040	7.95
2	A	3147	3024	9.52
3	A	3114	2993	11.00
4	A	3064	2945	4.91
5	A	1479	1421	2.99
6	A	1474	1417	5.32
7	A	1413	1358	30.27
8	A	1374	1321	3.67
9	A	1305	1254	39.35
10	A	1149	1104	130.27
11	A	1137	1093	19.75
12	A	1038	998	25.51
13	A	918	883	49.55
14	A	691	664	64.53
15	A	479	461	7.92
16	A	381	366	1.64
17	A	324	311	1.81
18	A	249	239	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.409	0.104	0.383
C2	1.251	-1.033	-0.111
H3	0.423	0.215	1.466
F4	0.836	1.276	-0.164
Cl5	-1.311	-0.129	-0.055
H6	1.172	-1.112	-1.194
H7	2.291	-0.853	0.163
H8	0.922	-1.969	0.339

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.4985	1.0892	1.3618	1.7907	2.1332	2.1230	2.1360
C2	1.4985		2.1751	2.3469	2.7174	1.0893	1.0912	1.0889
H3	1.0892	2.1751		1.9885	2.3326	3.0666	2.5163	2.5083
F4	1.3618	2.3469	1.9885		2.5687	2.6229	2.5995	3.2849
Cl5	1.7907	2.7174	2.3326	2.5687		2.9044	3.6812	2.9199
H6	2.1332	1.0893	3.0666	2.6229	2.9044		1.7778	1.7739
H7	2.1230	1.0912	2.5163	2.5995	3.6812	1.7778		1.7757
H8	2.1360	1.0889	2.5083	3.2849	2.9199	1.7739	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.040	C1	C2	H7	109.118
C1	C2	H8	110.286	C2	C1	H3	113.453
C2	C1	F4	110.177	C2	C1	Cl5	111.101
H3	C1	F4	107.925	H3	C1	Cl5	105.584
F4	C1	Cl5	108.367	H6	C2	H7	109.240
H6	C2	H8	109.054	H7	C2	H8	109.081

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.201
2	C	-0.277
3	H	0.091
4	F	-0.189
5	Cl	-0.160
6	H	0.117
7	H	0.109
8	H	0.108

	x	y	z	Total
	1.453	-1.385	0.910	2.204
CHELPG
AIM
ESP

	x	y	z
x	6.842	-0.079	0.219
y	-0.079	5.002	0.090
z	0.219	0.090	4.715

<r²>	104.886
(<r²>)^1/2	10.241

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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