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	hartrees
Energy at 0K	-278.301137
Energy at 298.15K
HF Energy	-278.301137
Nuclear repulsion energy	131.669610

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'	3163	3035	21.82	45.52	0.73	0.85
2	A'	3089	2963	55.65	129.79	0.23	0.38
3	A'	3075	2951	8.75	84.68	0.03	0.06
4	A'	1528	1466	3.48	15.97	0.75	0.86
5	A'	1462	1402	56.67	4.00	0.72	0.84
6	A'	1415	1357	14.67	1.62	0.71	0.83
7	A'	1176	1128	32.27	1.62	0.05	0.10
8	A'	1147	1101	93.16	4.94	0.75	0.86
9	A'	878	843	7.41	6.87	0.24	0.38
10	A'	555	532	5.63	0.86	0.55	0.71
11	A'	451	433	11.42	1.04	0.65	0.78
12	A"	3157	3029	17.28	59.98	0.75	0.86
13	A"	1530	1468	0.10	12.33	0.75	0.86
14	A"	1420	1362	35.93	9.42	0.75	0.86
15	A"	1172	1124	124.09	3.12	0.75	0.86
16	A"	970	931	62.26	5.36	0.75	0.86
17	A"	367	352	0.06	0.25	0.75	0.86
18	A"	250	240	0.07	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.167	0.000
C2	-0.911	1.031	0.000
H3	1.267	0.728	0.000
F4	0.327	-0.646	1.108
F5	0.327	-0.646	-1.108
H6	-1.795	0.388	0.000
H7	-0.927	1.665	0.891
H8	-0.927	1.665	-0.891

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5092	1.0948	1.3740	1.3740	2.1338	2.1472	2.1472
C2	1.5092		2.1985	2.3600	2.3600	1.0934	1.0936	1.0936
H3	1.0948	2.1985		1.9997	1.9997	3.0811	2.5468	2.5468
F4	1.3740	2.3600	1.9997		2.2156	2.6079	2.6381	3.3026
F5	1.3740	2.3600	1.9997	2.2156		2.6079	3.3026	2.6381
H6	2.1338	1.0934	3.0811	2.6079	2.6079		1.7822	1.7822
H7	2.1472	1.0936	2.5468	2.6381	3.3026	1.7822		1.7818
H8	2.1472	1.0936	2.5468	3.3026	2.6381	1.7822	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.104	C1	C2	H7	110.149
C1	C2	H8	110.149	C2	C1	H3	114.247
C2	C1	F4	109.791	C2	C1	F5	109.791
H3	C1	F4	107.652	H3	C1	F5	107.652
F4	C1	F5	107.464	H6	C2	H7	109.156
H6	C2	H8	109.156	H7	C2	H8	109.105

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

using model chemistry: TPSSh/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	0.440
2	C	-0.543
3	H	0.139
4	F	-0.292
5	F	-0.292
6	H	0.192
7	H	0.178
8	H	0.178

	x	y	z	Total
	-0.307	1.931	0.000	1.955
CHELPG
AIM
ESP

	x	y	z
x	3.508	-0.078	0.000
y	-0.078	3.479	0.000
z	0.000	0.000	3.496

<r²>	72.197
(<r²>)^1/2	8.497

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

using model chemistry: TPSSh/6-31G*

States and conformations

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