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	hartrees
Energy at 0K	-278.201313
Energy at 298.15K
HF Energy	-278.201313
Nuclear repulsion energy	132.163366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3037	15.28
2	A'	3089	2955	52.95
3	A'	3083	2949	9.73
4	A'	1511	1446	5.09
5	A'	1459	1396	75.96
6	A'	1409	1348	5.63
7	A'	1181	1130	58.25
8	A'	1161	1110	69.10
9	A'	887	848	5.98
10	A'	568	543	5.33
11	A'	463	443	11.62
12	A"	3171	3034	11.68
13	A"	1514	1448	0.04
14	A"	1424	1363	39.57
15	A"	1186	1135	140.35
16	A"	977	935	46.35
17	A"	378	362	0.12
18	A"	252	241	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.161	0.000
C2	-0.903	1.031	0.000
H3	1.265	0.725	0.000
F4	0.324	-0.645	1.103
F5	0.324	-0.645	-1.103
H6	-1.794	0.397	0.000
H7	-0.917	1.666	0.890
H8	-0.917	1.666	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5046	1.0965	1.3660	1.3660	2.1315	2.1445	2.1445
C2	1.5046		2.1900	2.3522	2.3522	1.0937	1.0936	1.0936
H3	1.0965	2.1900		1.9942	1.9942	3.0768	2.5382	2.5382
F4	1.3660	2.3522	1.9942		2.2051	2.6055	2.6322	3.2947
F5	1.3660	2.3522	1.9942	2.2051		2.6055	3.2947	2.6322
H6	2.1315	1.0937	3.0768	2.6055	2.6055		1.7812	1.7812
H7	2.1445	1.0936	2.5382	2.6322	3.2947	1.7812		1.7807
H8	2.1445	1.0936	2.5382	3.2947	2.6322	1.7812	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.216	C1	C2	H7	110.250
C1	C2	H8	110.250	C2	C1	H3	113.768
C2	C1	F4	109.958	C2	C1	F5	109.958
H3	C1	F4	107.656	H3	C1	F5	107.656
F4	C1	F5	107.631	H6	C2	H7	109.043
H6	C2	H8	109.043	H7	C2	H8	109.013

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

using model chemistry: B3PW91/6-31G*

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	-0.577
3	H	0.141
4	F	-0.291
5	F	-0.291
6	H	0.201
7	H	0.188
8	H	0.188

	x	y	z	Total
	-0.318	1.932	0.000	1.958
CHELPG
AIM
ESP	-1.890	0.591	0.000	1.981

	x	y	z
x	3.479	-0.066	0.000
y	-0.066	3.436	0.000
z	0.000	0.000	3.446

<r²>	71.776
(<r²>)^1/2	8.472

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

using model chemistry: B3PW91/6-31G*

States and conformations

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