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	hartrees
Energy at 0K	-278.232999
Energy at 298.15K
HF Energy	-278.232999
Nuclear repulsion energy	130.478781

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'	3071	3046	20.04	46.59	0.74	0.85
2	A'	2994	2970	3.90	115.30	0.01	0.02
3	A'	2975	2951	65.42	89.46	0.36	0.53
4	A'	1480	1468	3.34	16.76	0.75	0.86
5	A'	1411	1400	47.74	5.17	0.75	0.86
6	A'	1371	1360	18.37	2.15	0.72	0.84
7	A'	1140	1131	26.41	1.62	0.08	0.14
8	A'	1096	1087	93.56	4.75	0.73	0.84
9	A'	849	842	7.15	6.82	0.24	0.39
10	A'	545	540	5.29	0.91	0.51	0.68
11	A'	442	438	9.58	1.19	0.67	0.80
12	A"	3066	3041	16.68	58.38	0.75	0.86
13	A"	1482	1470	0.09	12.62	0.75	0.86
14	A"	1378	1367	34.06	10.68	0.75	0.86
15	A"	1125	1116	105.36	3.19	0.75	0.86
16	A"	928	920	72.50	5.51	0.75	0.86
17	A"	366	363	0.11	0.30	0.75	0.86
18	A"	250	248	0.07	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.166	0.000
C2	-0.914	1.041	0.000
H3	1.277	0.733	0.000
F4	0.328	-0.652	1.121
F5	0.328	-0.652	-1.121
H6	-1.810	0.400	0.000
H7	-0.930	1.680	0.896
H8	-0.930	1.680	-0.896

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5193	1.1053	1.3876	1.3876	2.1507	2.1631	2.1631
C2	1.5193		2.2124	2.3799	2.3799	1.1012	1.1013	1.1013
H3	1.1053	2.2124		2.0186	2.0186	3.1046	2.5633	2.5633
F4	1.3876	2.3799	2.0186		2.2416	2.6331	2.6594	3.3303
F5	1.3876	2.3799	2.0186	2.2416		2.6331	3.3303	2.6594
H6	2.1507	1.1012	3.1046	2.6331	2.6331		1.7935	1.7935
H7	2.1631	1.1013	2.5633	2.6594	3.3303	1.7935		1.7927
H8	2.1631	1.1013	2.5633	3.3303	2.6594	1.7935	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.278	C1	C2	H7	110.251
C1	C2	H8	110.251	C2	C1	H3	113.985
C2	C1	F4	109.835	C2	C1	F5	109.835
H3	C1	F4	107.610	H3	C1	F5	107.610
F4	C1	F5	107.753	H6	C2	H7	109.038
H6	C2	H8	109.038	H7	C2	H8	108.959

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	0.420
2	C	-0.456
3	H	0.104
4	F	-0.265
5	F	-0.265
6	H	0.162
7	H	0.150
8	H	0.150

	x	y	z	Total
	-0.325	1.825	0.000	1.853
CHELPG
AIM
ESP

	x	y	z
x	3.600	-0.095	0.000
y	-0.095	3.572	0.000
z	0.000	0.000	3.589

<r²>	73.334
(<r²>)^1/2	8.564

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-)