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	hartrees
Energy at 0K	-278.089980
Energy at 298.15K
HF Energy	-278.089980
Nuclear repulsion energy	131.117376

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'	3079	3051	13.92	47.00	0.73	0.84
2	A'	2992	2965	2.53	145.25	0.01	0.02
3	A'	2983	2956	51.92	100.72	0.35	0.51
4	A'	1432	1419	5.58	9.80	0.75	0.86
5	A'	1381	1368	75.53	3.71	0.59	0.74
6	A'	1334	1321	3.28	0.90	0.75	0.85
7	A'	1123	1112	26.93	1.09	0.02	0.04
8	A'	1100	1090	108.35	3.86	0.75	0.86
9	A'	847	840	8.19	5.45	0.25	0.40
10	A'	546	541	5.45	1.07	0.55	0.71
11	A'	448	444	11.29	1.22	0.67	0.80
12	A"	3076	3048	10.52	58.05	0.75	0.86
13	A"	1434	1420	0.75	7.60	0.75	0.86
14	A"	1342	1330	22.86	9.59	0.75	0.86
15	A"	1104	1094	130.49	2.32	0.75	0.86
16	A"	906	898	75.46	3.66	0.75	0.86
17	A"	369	366	0.16	0.52	0.75	0.86
18	A"	239	237	0.07	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.168	0.000
C2	-0.905	1.039	0.000
H3	1.278	0.724	0.000
F4	0.325	-0.651	1.113
F5	0.325	-0.651	-1.113
H6	-1.800	0.400	0.000
H7	-0.918	1.677	0.895
H8	-0.918	1.677	-0.895

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5071	1.1039	1.3821	1.3821	2.1368	2.1499	2.1499
C2	1.5071		2.2063	2.3684	2.3684	1.0990	1.0990	1.0990
H3	1.1039	2.2063		2.0100	2.0100	3.0948	2.5560	2.5560
F4	1.3821	2.3684	2.0100		2.2259	2.6184	2.6483	3.3162
F5	1.3821	2.3684	2.0100	2.2259		2.6184	3.3162	2.6483
H6	2.1368	1.0990	3.0948	2.6184	2.6184		1.7911	1.7911
H7	2.1499	1.0990	2.5560	2.6483	3.3162	1.7911		1.7896
H8	2.1499	1.0990	2.5560	3.3162	2.6483	1.7911	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.147	C1	C2	H7	110.177
C1	C2	H8	110.177	C2	C1	H3	114.457
C2	C1	F4	110.038	C2	C1	F5	110.038
H3	C1	F4	107.375	H3	C1	F5	107.375
F4	C1	F5	107.269	H6	C2	H7	109.149
H6	C2	H8	109.149	H7	C2	H8	109.020

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

using model chemistry: PBEPBE/6-311G**

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	0.298
2	C	-0.377
3	H	0.101
4	F	-0.216
5	F	-0.216
6	H	0.142
7	H	0.135
8	H	0.135

	x	y	z	Total
	-0.314	2.033	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	3.844	-0.136	0.000
y	-0.136	3.768	0.000
z	0.000	0.000	3.774

<r²>	72.982
(<r²>)^1/2	8.543

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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