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	hartrees
Energy at 0K	-278.366135
Energy at 298.15K
HF Energy	-278.366135
Nuclear repulsion energy	132.700321

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'	3167	3167	11.86	38.11	0.71	0.83
2	A'	3085	3085	37.93	116.41	0.23	0.37
3	A'	3077	3077	2.53	127.63	0.01	0.02
4	A'	1484	1484	5.93	6.15	0.75	0.86
5	A'	1439	1439	72.86	1.47	0.44	0.61
6	A'	1391	1391	0.87	0.63	0.68	0.81
7	A'	1170	1170	81.51	2.30	0.33	0.50
8	A'	1155	1155	57.31	2.82	0.46	0.63
9	A'	881	881	6.40	5.57	0.18	0.31
10	A'	573	573	4.93	0.85	0.45	0.62
11	A'	469	469	12.24	0.89	0.63	0.77
12	A"	3164	3164	7.72	48.72	0.75	0.86
13	A"	1485	1485	0.62	4.61	0.75	0.86
14	A"	1391	1391	19.23	5.31	0.75	0.86
15	A"	1158	1158	160.49	1.91	0.75	0.86
16	A"	958	958	60.09	3.07	0.75	0.86
17	A"	383	383	0.24	0.34	0.75	0.86
18	A"	232	232	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.162	0.000
C2	-0.895	1.037	0.000
H3	1.264	0.712	0.000
F4	0.320	-0.648	1.094
F5	0.320	-0.648	-1.094
H6	-1.789	0.415	0.000
H7	-0.897	1.669	0.886
H8	-0.897	1.669	-0.886

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4976	1.0923	1.3613	1.3613	2.1248	2.1297	2.1297
C2	1.4976		2.1840	2.3479	2.3479	1.0887	1.0884	1.0884
H3	1.0923	2.1840		1.9841	1.9841	3.0680	2.5241	2.5241
F4	1.3613	2.3479	1.9841		2.1881	2.6034	2.6248	3.2815
F5	1.3613	2.3479	1.9841	2.1881		2.6034	3.2815	2.6248
H6	2.1248	1.0887	3.0680	2.6034	2.6034		1.7755	1.7755
H7	2.1297	1.0884	2.5241	2.6248	3.2815	1.7755		1.7724
H8	2.1297	1.0884	2.5241	3.2815	2.6248	1.7755	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.469	C1	C2	H7	109.877
C1	C2	H8	109.877	C2	C1	H3	114.064
C2	C1	F4	110.332	C2	C1	F5	110.332
H3	C1	F4	107.421	H3	C1	F5	107.421
F4	C1	F5	106.971	H6	C2	H7	109.285
H6	C2	H8	109.285	H7	C2	H8	109.030

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.308
2	C	-0.217
3	H	0.050
4	F	-0.205
5	F	-0.205
6	H	0.094
7	H	0.087
8	H	0.087

	x	y	z	Total
	-0.359	2.177	0.000	2.206
CHELPG
AIM
ESP

	x	y	z
x	4.007	-0.147	0.000
y	-0.147	4.037	0.000
z	0.000	0.000	4.027

<r²>	71.637
(<r²>)^1/2	8.464

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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