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	hartrees
Energy at 0K	-276.790992
Energy at 298.15K
HF Energy	-276.790992
Nuclear repulsion energy	130.328592

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'	3161	3050	15.54	39.54	0.69	0.82
2	A'	3087	2979	1.40	103.61	0.02	0.04
3	A'	3080	2972	59.74	80.00	0.41	0.58
4	A'	1553	1498	4.95	20.20	0.75	0.86
5	A'	1477	1425	30.82	3.92	0.75	0.86
6	A'	1441	1390	35.45	4.38	0.75	0.86
7	A'	1185	1144	30.34	1.87	0.17	0.29
8	A'	1127	1087	84.10	5.19	0.73	0.84
9	A'	881	850	5.91	7.07	0.20	0.33
10	A'	543	524	6.96	1.06	0.57	0.73
11	A'	436	421	14.00	1.29	0.68	0.81
12	A"	3163	3052	9.51	52.60	0.75	0.86
13	A"	1559	1504	1.13	15.51	0.75	0.86
14	A"	1436	1386	39.83	12.33	0.75	0.86
15	A"	1202	1160	84.34	4.13	0.75	0.86
16	A"	994	959	40.42	5.74	0.75	0.86
17	A"	351	338	0.00	0.37	0.75	0.86
18	A"	260	251	0.13	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.331	0.175	0.000
C2	-0.918	1.023	0.000
H3	1.248	0.770	0.000
F4	0.331	-0.646	1.133
F5	0.331	-0.646	-1.133
H6	-1.790	0.364	0.000
H7	-0.944	1.652	0.892
H8	-0.944	1.652	-0.892

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5092	1.0934	1.3989	1.3989	2.1289	2.1452	2.1452
C2	1.5092		2.1808	2.3718	2.3718	1.0928	1.0918	1.0918
H3	1.0934	2.1808		2.0319	2.0319	3.0650	2.5258	2.5258
F4	1.3989	2.3718	2.0319		2.2660	2.6075	2.6383	3.3170
F5	1.3989	2.3718	2.0319	2.2660		2.6075	3.3170	2.6383
H6	2.1289	1.0928	3.0650	2.6075	2.6075		1.7803	1.7803
H7	2.1452	1.0918	2.5258	2.6383	3.3170	1.7803		1.7839
H8	2.1452	1.0918	2.5258	3.3170	2.6383	1.7803	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.750	C1	C2	H7	110.088
C1	C2	H8	110.088	C2	C1	H3	112.868
C2	C1	F4	109.234	C2	C1	F5	109.234
H3	C1	F4	108.608	H3	C1	F5	108.608
F4	C1	F5	108.182	H6	C2	H7	109.164
H6	C2	H8	109.164	H7	C2	H8	109.563

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

using model chemistry: B3LYP/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	0.380
2	C	-0.632
3	H	0.187
4	F	-0.294
5	F	-0.294
6	H	0.230
7	H	0.211
8	H	0.211

	x	y	z	Total
	-0.312	2.084	0.000	2.107
CHELPG
AIM
ESP	-1.994	0.708	0.000	2.116

	x	y	z
x	3.022	-0.033	0.000
y	-0.033	3.039	0.000
z	0.000	0.000	3.145

<r²>	73.355
(<r²>)^1/2	8.565

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

using model chemistry: B3LYP/3-21G

States and conformations

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