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	hartrees
Energy at 0K	-278.367654
Energy at 298.15K
HF Energy	-278.367654
Nuclear repulsion energy	130.403744

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'	3053	3043	14.41	36.63	0.70	0.83
2	A'	2987	2977	31.37	141.18	0.20	0.33
3	A'	2979	2969	3.58	149.01	0.01	0.01
4	A'	1449	1444	4.41	4.27	0.75	0.86
5	A'	1382	1377	42.32	0.62	0.75	0.86
6	A'	1345	1341	12.19	1.40	0.44	0.61
7	A'	1119	1115	19.45	2.42	0.03	0.06
8	A'	1067	1063	115.50	3.48	0.70	0.83
9	A'	833	830	10.58	7.38	0.12	0.21
10	A'	540	538	5.59	1.17	0.24	0.39
11	A'	441	440	10.15	1.03	0.63	0.77
12	A"	3046	3035	9.74	54.37	0.75	0.86
13	A"	1448	1443	1.60	3.67	0.75	0.86
14	A"	1323	1318	12.05	3.77	0.75	0.86
15	A"	1077	1073	100.12	1.65	0.75	0.86
16	A"	872	869	128.39	3.24	0.75	0.86
17	A"	369	368	0.42	0.52	0.75	0.86
18	A"	218	217	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.173	0.000
C2	-0.905	1.053	0.000
H3	1.280	0.711	0.000
F4	0.323	-0.660	1.119
F5	0.323	-0.660	-1.119
H6	-1.806	0.431	0.000
H7	-0.904	1.690	0.892
H8	-0.904	1.690	-0.892

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5114	1.0976	1.3947	1.3947	2.1445	2.1458	2.1458
C2	1.5114		2.2112	2.3867	2.3867	1.0951	1.0954	1.0954
H3	1.0976	2.2112		2.0117	2.0117	3.0981	2.5541	2.5541
F4	1.3947	2.3867	2.0117		2.2378	2.6408	2.6612	3.3274
F5	1.3947	2.3867	2.0117	2.2378		2.6408	3.3274	2.6612
H6	2.1445	1.0951	3.0981	2.6408	2.6408		1.7869	1.7869
H7	2.1458	1.0954	2.5541	2.6612	3.3274	1.7869		1.7830
H8	2.1458	1.0954	2.5541	3.3274	2.6612	1.7869	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.693	C1	C2	H7	109.776
C1	C2	H8	109.776	C2	C1	H3	114.968
C2	C1	F4	110.360	C2	C1	F5	110.360
H3	C1	F4	107.036	H3	C1	F5	107.036
F4	C1	F5	106.685	H6	C2	H7	109.316
H6	C2	H8	109.316	H7	C2	H8	108.946

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

using model chemistry: BLYP/aug-cc-pVTZ

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	0.652
2	C	-0.651
3	H	0.223
4	F	-0.402
5	F	-0.402
6	H	0.174
7	H	0.203
8	H	0.203

	x	y	z	Total
	-0.393	2.312	0.000	2.345
CHELPG
AIM
ESP

	x	y	z
x	4.677	-0.251	0.000
y	-0.251	4.758	0.000
z	0.000	0.000	4.735

<r²>	74.036
(<r²>)^1/2	8.604

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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