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	hartrees
Energy at 0K	-278.218996
Energy at 298.15K
HF Energy	-278.218996
Nuclear repulsion energy	132.024942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3056	10.13
2	A'	3069	2961	24.79
3	A'	3065	2958	31.89
4	A'	1454	1403	11.42
5	A'	1422	1372	79.20
6	A'	1364	1316	1.75
7	A'	1158	1117	103.75
8	A'	1147	1107	31.91
9	A'	876	846	7.80
10	A'	565	545	5.21
11	A'	463	447	12.47
12	A"	3166	3055	7.95
13	A"	1457	1406	0.01
14	A"	1376	1328	31.59
15	A"	1156	1116	156.29
16	A"	951	917	48.66
17	A"	376	363	0.13
18	A"	236	228	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.163	0.000
C2	-0.900	1.037	0.000
H3	1.273	0.724	0.000
F4	0.323	-0.649	1.101
F5	0.323	-0.649	-1.101
H6	-1.799	0.404	0.000
H7	-0.909	1.675	0.895
H8	-0.909	1.675	-0.895

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5024	1.1039	1.3676	1.3676	2.1354	2.1451	2.1451
C2	1.5024		2.1956	2.3550	2.3550	1.0997	1.0991	1.0991
H3	1.1039	2.1956		1.9999	1.9999	3.0893	2.5428	2.5428
F4	1.3676	2.3550	1.9999		2.2011	2.6118	2.6376	3.3009
F5	1.3676	2.3550	1.9999	2.2011		2.6118	3.3009	2.6376
H6	2.1354	1.0997	3.0893	2.6118	2.6118		1.7913	1.7913
H7	2.1451	1.0991	2.5428	2.6376	3.3009	1.7913		1.7897
H8	2.1451	1.0991	2.5428	3.3009	2.6376	1.7913	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.326	C1	C2	H7	110.125
C1	C2	H8	110.125	C2	C1	H3	113.915
C2	C1	F4	110.193	C2	C1	F5	110.193
H3	C1	F4	107.553	H3	C1	F5	107.553
F4	C1	F5	107.169	H6	C2	H7	109.114
H6	C2	H8	109.114	H7	C2	H8	109.015

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)

using model chemistry: B3PW91/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	0.328
2	C	-0.113
3	H	0.028
4	F	-0.217
5	F	-0.217
6	H	0.069
7	H	0.060
8	H	0.060

	x	y	z	Total
	-0.328	2.039	0.000	2.066
CHELPG
AIM
ESP

	x	y	z
x	3.566	-0.102	0.000
y	-0.102	3.485	0.000
z	0.000	0.000	3.480

<r²>	71.980
(<r²>)^1/2	8.484

All results from a given calculation for CH3CHF2 (Ethane, 1,1-difluoro-)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHF₂ (Ethane, 1,1-difluoro-)