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	hartrees
Energy at 0K	-638.279669
Energy at 298.15K	-638.284472
Nuclear repulsion energy	164.101549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3080	5.57
2	A	3078	3060	7.19
3	A	3015	2998	21.10
4	A	2988	2970	5.52
5	A	1406	1398	1.89
6	A	1400	1392	4.96
7	A	1347	1339	31.91
8	A	1308	1301	5.29
9	A	1230	1222	42.32
10	A	1104	1097	99.31
11	A	1092	1085	51.25
12	A	990	985	22.83
13	A	881	876	46.58
14	A	645	641	71.32
15	A	458	455	9.45
16	A	360	358	1.67
17	A	313	311	2.00
18	A	249	248	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.104	0.388
C2	1.254	-1.053	-0.112
H3	0.426	0.213	1.491
F4	0.865	1.285	-0.166
Cl5	-1.334	-0.122	-0.055
H6	1.180	-1.126	-1.214
H7	2.314	-0.882	0.168
H8	0.911	-2.003	0.339

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5105	1.1090	1.3773	1.8249	2.1572	2.1450	2.1634
C2	1.5105		2.2046	2.3706	2.7512	1.1069	1.1090	1.1061
H3	1.1090	2.2046		2.0218	2.3668	3.1115	2.5527	2.5446
F4	1.3773	2.3706	2.0218		2.6125	2.6476	2.6284	3.3265
Cl5	1.8249	2.7512	2.3668	2.6125		2.9445	3.7328	2.9549
H6	2.1572	1.1069	3.1115	2.6476	2.9445		1.8041	1.8033
H7	2.1450	1.1090	2.5527	2.6284	3.7328	1.8041		1.8036
H8	2.1634	1.1061	2.5446	3.3265	2.9549	1.8033	1.8036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.057	C1	C2	H7	108.983
C1	C2	H8	110.600	C2	C1	H3	113.743
C2	C1	F4	110.269	C2	C1	Cl5	110.797
H3	C1	F4	108.335	H3	C1	Cl5	104.913
F4	C1	Cl5	108.538	H6	C2	H7	109.004
H6	C2	H8	109.146	H7	C2	H8	109.022

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.066
2	C	-0.029
3	H	0.070
4	F	-0.162
5	Cl	-0.119
6	H	0.063
7	H	0.056
8	H	0.055

	x	y	z	Total
	1.518	-1.255	0.849	2.145
CHELPG
AIM
ESP

	x	y	z
x	6.501	-0.055	0.256
y	-0.055	4.421	0.106
z	0.256	0.106	4.176

<r²>	107.226
(<r²>)^1/2	10.355

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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