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	hartrees
Energy at 0K	-274.497478
Energy at 298.15K
HF Energy	-274.497478
Nuclear repulsion energy	127.528666

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'	3497	3497	0.45	25.53	0.75	0.86
2	A'	3318	3318	0.04	40.34	0.02	0.04
3	A'	3128	3128	40.77	43.89	0.35	0.52
4	A'	1674	1674	1.85	16.12	0.75	0.86
5	A'	1539	1539	4.22	3.49	0.71	0.83
6	A'	1450	1450	38.52	6.88	0.73	0.84
7	A'	1190	1190	25.72	2.26	0.37	0.54
8	A'	1138	1138	32.29	6.06	0.69	0.82
9	A'	891	891	1.17	6.63	0.21	0.35
10	A'	537	537	2.34	0.92	0.54	0.70
11	A'	427	427	3.92	1.58	0.67	0.80
12	A"	3492	3492	0.26	28.05	0.75	0.86
13	A"	1676	1676	0.41	13.60	0.75	0.86
14	A"	1456	1456	52.36	5.49	0.75	0.86
15	A"	1235	1235	38.30	4.59	0.75	0.86
16	A"	1015	1015	4.87	5.03	0.75	0.86
17	A"	347	347	0.00	0.48	0.75	0.86
18	A"	162	162	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	0.146	0.000
C2	-0.933	1.099	0.000
H3	1.276	0.779	0.000
F4	0.334	-0.679	1.142
F5	0.334	-0.679	-1.142
H6	-1.858	0.501	0.000
H7	-0.915	1.738	0.897
H8	-0.915	1.738	-0.897

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5851	1.1352	1.4088	1.4088	2.2207	2.2135	2.2135
C2	1.5851		2.2319	2.4635	2.4635	1.1013	1.1015	1.1015
H3	1.1352	2.2319		2.0778	2.0778	3.1465	2.5545	2.5545
F4	1.4088	2.4635	2.0778		2.2848	2.7392	2.7316	3.3999
F5	1.4088	2.4635	2.0778	2.2848		2.7392	3.3999	2.7316
H6	2.2207	1.1013	3.1465	2.7392	2.7392		1.7952	1.7952
H7	2.2135	1.1015	2.5545	2.7316	3.3999	1.7952		1.7934
H8	2.2135	1.1015	2.5545	3.3999	2.7316	1.7952	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.207	C1	C2	H7	109.643
C1	C2	H8	109.643	C2	C1	H3	109.144
C2	C1	F4	110.602	C2	C1	F5	110.602
H3	C1	F4	109.047	H3	C1	F5	109.047
F4	C1	F5	108.364	H6	C2	H7	109.167
H6	C2	H8	109.167	H7	C2	H8	108.990

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

using model chemistry: TPSSh/STO-3G

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	0.137
2	C	-0.223
3	H	0.054
4	F	-0.100
5	F	-0.100
6	H	0.078
7	H	0.077
8	H	0.077

	x	y	z	Total
	-0.155	1.049	0.000	1.060
CHELPG
AIM
ESP

	x	y	z
x	1.780	-0.083	0.000
y	-0.083	1.947	0.000
z	0.000	0.000	2.044

<r²>	75.294
(<r²>)^1/2	8.677

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

using model chemistry: TPSSh/STO-3G

States and conformations

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