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	hartrees
Energy at 0K	-638.672385
Energy at 298.15K	-638.677261
Nuclear repulsion energy	165.298529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3042	8.82
2	A	3131	3021	10.51
3	A	3095	2987	15.16
4	A	3052	2945	6.38
5	A	1485	1433	1.69
6	A	1479	1428	3.57
7	A	1414	1365	21.56
8	A	1385	1336	6.68
9	A	1298	1253	47.26
10	A	1157	1116	120.67
11	A	1126	1086	19.04
12	A	1034	998	21.30
13	A	914	882	44.12
14	A	662	639	72.24
15	A	471	455	9.10
16	A	371	358	1.67
17	A	319	308	1.78
18	A	247	239	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.113	0.385
C2	1.266	-1.036	-0.111
H3	0.426	0.219	1.473
F4	0.838	1.280	-0.167
Cl5	-1.326	-0.133	-0.054
H6	1.191	-1.115	-1.198
H7	2.310	-0.853	0.164
H8	0.937	-1.974	0.340

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5103	1.0922	1.3563	1.8185	2.1463	2.1327	2.1504
C2	1.5103		2.1883	2.3562	2.7455	1.0921	1.0946	1.0916
H3	1.0922	2.1883		1.9958	2.3500	3.0813	2.5321	2.5202
F4	1.3563	2.3562	1.9958		2.5862	2.6310	2.6128	3.2947
Cl5	1.8185	2.7455	2.3500	2.5862		2.9337	3.7127	2.9438
H6	2.1463	1.0921	3.0813	2.6310	2.9337		1.7814	1.7800
H7	2.1327	1.0946	2.5321	2.6128	3.7127	1.7814		1.7811
H8	2.1504	1.0916	2.5202	3.2947	2.9438	1.7800	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.081	C1	C2	H7	108.870
C1	C2	H8	110.443	C2	C1	H3	113.486
C2	C1	F4	110.445	C2	C1	Cl5	110.790
H3	C1	F4	108.723	H3	C1	Cl5	104.920
F4	C1	Cl5	108.219	H6	C2	H7	109.103
H6	C2	H8	109.206	H7	C2	H8	109.112

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.131
2	C	-0.399
3	H	0.135
4	F	-0.115
5	Cl	-0.189
6	H	0.153
7	H	0.139
8	H	0.145

	x	y	z	Total
	1.649	-1.207	0.872	2.221
CHELPG
AIM
ESP

	x	y	z
x	6.576	-0.034	0.228
y	-0.034	4.712	0.058
z	0.228	0.058	4.501

<r²>	106.073
(<r²>)^1/2	10.299

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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