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	hartrees
Energy at 0K	-638.674231
Energy at 298.15K	-638.679061
HF Energy	-638.674231
Nuclear repulsion energy	164.025262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3054	13.43
2	A	3079	3035	12.64
3	A	3054	3010	14.27
4	A	3002	2958	7.77
5	A	1459	1438	3.53
6	A	1456	1435	3.93
7	A	1394	1374	22.49
8	A	1348	1329	8.32
9	A	1269	1251	47.40
10	A	1109	1093	39.49
11	A	1087	1072	95.62
12	A	1007	993	35.21
13	A	870	858	70.72
14	A	632	623	85.82
15	A	468	461	11.31
16	A	360	355	2.12
17	A	318	313	2.34
18	A	252	249	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.101	0.387
C2	1.252	-1.058	-0.113
H3	0.435	0.217	1.474
F4	0.873	1.285	-0.166
Cl5	-1.338	-0.118	-0.055
H6	1.173	-1.140	-1.200
H7	2.300	-0.895	0.163
H8	0.905	-1.990	0.342

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5077	1.0930	1.3812	1.8322	2.1480	2.1336	2.1447
C2	1.5077		2.1930	2.3742	2.7557	1.0933	1.0959	1.0934
H3	1.0930	2.1930		2.0053	2.3644	3.0877	2.5369	2.5237
F4	1.3812	2.3742	2.0053		2.6213	2.6532	2.6266	3.3142
Cl5	1.8322	2.7557	2.3644	2.6213		2.9430	3.7266	2.9476
H6	2.1480	1.0933	3.0877	2.6532	2.9430		1.7850	1.7814
H7	2.1336	1.0959	2.5369	2.6266	3.7266	1.7850		1.7826
H8	2.1447	1.0934	2.5237	3.3142	2.9476	1.7814	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.335	C1	C2	H7	109.043
C1	C2	H8	110.067	C2	C1	H3	114.019
C2	C1	F4	110.464	C2	C1	Cl5	110.823
H3	C1	F4	107.718	H3	C1	Cl5	105.032
F4	C1	Cl5	108.506	H6	C2	H7	109.245
H6	C2	H8	109.107	H7	C2	H8	109.021

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

using model chemistry: B97D3/TZVP

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	0.079
2	C	-0.309
3	H	0.143
4	F	-0.177
5	Cl	-0.125
6	H	0.136
7	H	0.126
8	H	0.126

	x	y	z	Total
	1.524	-1.548	0.968	2.378
CHELPG
AIM
ESP

	x	y	z
x	6.966	-0.016	0.265
y	-0.016	4.906	0.044
z	0.265	0.044	4.638

<r²>	107.666
(<r²>)^1/2	10.376

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

using model chemistry: B97D3/TZVP

States and conformations

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