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	hartrees
Energy at 0K	-278.238592
Energy at 298.15K
HF Energy	-278.238592
Nuclear repulsion energy	130.503604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3074	3050	17.99	47.00	0.74	0.85
2	A'	2991	2968	3.78	115.57	0.01	0.02
3	A'	2965	2943	63.70	92.03	0.33	0.50
4	A'	1464	1453	3.09	16.26	0.75	0.86
5	A'	1400	1389	50.92	5.07	0.75	0.86
6	A'	1360	1349	13.84	1.84	0.72	0.83
7	A'	1133	1124	28.60	1.62	0.05	0.10
8	A'	1093	1085	92.10	4.76	0.74	0.85
9	A'	846	839	6.68	6.81	0.24	0.38
10	A'	543	539	5.20	0.91	0.51	0.67
11	A'	442	438	9.68	1.17	0.67	0.80
12	A"	3068	3045	15.48	57.46	0.75	0.86
13	A"	1467	1455	0.03	11.97	0.75	0.86
14	A"	1368	1357	31.23	10.84	0.75	0.86
15	A"	1119	1111	109.17	2.96	0.75	0.86
16	A"	924	916	68.27	5.41	0.75	0.86
17	A"	366	363	0.13	0.31	0.75	0.86
18	A"	248	246	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.167	0.000
C2	-0.914	1.040	0.000
H3	1.276	0.735	0.000
F4	0.328	-0.652	1.121
F5	0.328	-0.652	-1.121
H6	-1.808	0.400	0.000
H7	-0.930	1.679	0.895
H8	-0.930	1.679	-0.895

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5185	1.1056	1.3877	1.3877	2.1490	2.1614	2.1614
C2	1.5185		2.2113	2.3795	2.3795	1.0998	1.0999	1.0999
H3	1.1056	2.2113		2.0197	2.0197	3.1026	2.5610	2.5610
F4	1.3877	2.3795	2.0197		2.2413	2.6318	2.6585	3.3286
F5	1.3877	2.3795	2.0197	2.2413		2.6318	3.3286	2.6585
H6	2.1490	1.0998	3.1026	2.6318	2.6318		1.7914	1.7914
H7	2.1614	1.0999	2.5610	2.6585	3.3286	1.7914		1.7900
H8	2.1614	1.0999	2.5610	3.3286	2.6585	1.7914	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.279	C1	C2	H7	110.246
C1	C2	H8	110.246	C2	C1	H3	113.921
C2	C1	F4	109.838	C2	C1	F5	109.838
H3	C1	F4	107.660	H3	C1	F5	107.660
F4	C1	F5	107.712	H6	C2	H7	109.057
H6	C2	H8	109.057	H7	C2	H8	108.930

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

using model chemistry: BLYP/6-31G**

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	0.453
2	C	-0.330
3	H	0.067
4	F	-0.268
5	F	-0.268
6	H	0.124
7	H	0.111
8	H	0.111

	x	y	z	Total
	-0.336	1.832	0.000	1.862
CHELPG
AIM
ESP

	x	y	z
x	3.648	-0.100	0.000
y	-0.100	3.614	0.000
z	0.000	0.000	3.627

<r²>	73.298
(<r²>)^1/2	8.561

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

using model chemistry: BLYP/6-31G**

States and conformations

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