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	hartrees
Energy at 0K	-276.718565
Energy at 298.15K
HF Energy	-276.718565
Nuclear repulsion energy	129.038931

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	3063	18.07	42.81	0.72	0.84
2	A'	3009	2992	2.67	97.48	0.01	0.02
3	A'	2968	2951	72.82	92.46	0.35	0.51
4	A'	1519	1510	4.46	20.59	0.75	0.86
5	A'	1434	1427	21.82	4.62	0.74	0.85
6	A'	1393	1386	35.35	5.79	0.75	0.86
7	A'	1148	1142	24.98	2.02	0.23	0.37
8	A'	1071	1065	81.11	4.85	0.70	0.82
9	A'	847	843	5.84	7.15	0.20	0.33
10	A'	524	521	5.84	1.17	0.58	0.73
11	A'	418	416	11.38	1.40	0.70	0.82
12	A"	3079	3062	13.38	54.94	0.75	0.86
13	A"	1523	1514	0.99	16.30	0.75	0.86
14	A"	1388	1381	36.15	12.85	0.75	0.86
15	A"	1151	1145	70.75	4.33	0.75	0.86
16	A"	947	942	49.12	5.88	0.75	0.86
17	A"	336	334	0.00	0.40	0.75	0.86
18	A"	256	254	0.12	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	0.177	0.000
C2	-0.928	1.028	0.000
H3	1.257	0.782	0.000
F4	0.334	-0.650	1.148
F5	0.334	-0.650	-1.148
H6	-1.803	0.362	0.000
H7	-0.955	1.662	0.898
H8	-0.955	1.662	-0.898

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5222	1.1033	1.4147	1.4147	2.1447	2.1618	2.1618
C2	1.5222		2.1986	2.3931	2.3931	1.0999	1.0992	1.0992
H3	1.1033	2.1986		2.0540	2.0540	3.0883	2.5446	2.5446
F4	1.4147	2.3931	2.0540		2.2951	2.6280	2.6590	3.3454
F5	1.4147	2.3931	2.0540	2.2951		2.6280	3.3454	2.6590
H6	2.1447	1.0999	3.0883	2.6280	2.6280		1.7929	1.7929
H7	2.1618	1.0992	2.5446	2.6590	3.3454	1.7929		1.7958
H8	2.1618	1.0992	2.5446	3.3454	2.6590	1.7929	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.688	C1	C2	H7	110.063
C1	C2	H8	110.063	C2	C1	H3	112.764
C2	C1	F4	109.089	C2	C1	F5	109.089
H3	C1	F4	108.694	H3	C1	F5	108.694
F4	C1	F5	108.420	H6	C2	H7	109.229
H6	C2	H8	109.229	H7	C2	H8	109.547

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

using model chemistry: BLYP/3-21G

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	0.326
2	C	-0.587
3	H	0.172
4	F	-0.258
5	F	-0.258
6	H	0.214
7	H	0.196
8	H	0.196

	x	y	z	Total
	-0.304	1.891	0.000	1.915
CHELPG
AIM
ESP

	x	y	z
x	3.147	-0.061	0.000
y	-0.061	3.179	0.000
z	0.000	0.000	3.285

<r²>	74.506
(<r²>)^1/2	8.632

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

using model chemistry: BLYP/3-21G

States and conformations

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