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	hartrees
Energy at 0K	-278.212447
Energy at 298.15K
HF Energy	-278.212447
Nuclear repulsion energy	132.696390

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'	3197	3053	13.78	44.66	0.73	0.84
2	A'	3111	2970	53.12	123.30	0.21	0.35
3	A'	3104	2964	6.75	74.44	0.03	0.06
4	A'	1515	1447	5.55	15.94	0.75	0.86
5	A'	1468	1401	80.43	3.43	0.69	0.82
6	A'	1413	1349	4.63	1.07	0.75	0.86
7	A'	1191	1137	79.19	2.60	0.32	0.49
8	A'	1171	1118	47.47	4.13	0.64	0.78
9	A'	895	854	5.78	6.37	0.25	0.40
10	A'	569	543	5.39	0.79	0.58	0.74
11	A'	464	443	12.40	0.92	0.62	0.77
12	A"	3195	3051	10.58	54.74	0.75	0.86
13	A"	1518	1450	0.00	10.72	0.75	0.86
14	A"	1431	1367	42.95	10.53	0.75	0.86
15	A"	1201	1146	146.04	2.95	0.75	0.86
16	A"	986	941	39.24	5.01	0.75	0.86
17	A"	376	359	0.08	0.22	0.75	0.86
18	A"	253	242	0.07	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.163	0.000
C2	-0.903	1.025	0.000
H3	1.261	0.727	0.000
F4	0.324	-0.642	1.097
F5	0.324	-0.642	-1.097
H6	-1.787	0.386	0.000
H7	-0.920	1.657	0.888
H8	-0.920	1.657	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4996	1.0938	1.3603	1.3603	2.1231	2.1377	2.1377
C2	1.4996		2.1846	2.3422	2.3422	1.0909	1.0906	1.0906
H3	1.0938	2.1846		1.9886	1.9886	3.0674	2.5321	2.5321
F4	1.3603	2.3422	1.9886		2.1938	2.5916	2.6222	3.2823
F5	1.3603	2.3422	1.9886	2.1938		2.5916	3.2823	2.6222
H6	2.1231	1.0909	3.0674	2.5916	2.5916		1.7770	1.7770
H7	2.1377	1.0906	2.5321	2.6222	3.2823	1.7770		1.7767
H8	2.1377	1.0906	2.5321	3.2823	2.6222	1.7770	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.060	C1	C2	H7	110.241
C1	C2	H8	110.241	C2	C1	H3	113.862
C2	C1	F4	109.871	C2	C1	F5	109.871
H3	C1	F4	107.764	H3	C1	F5	107.764
F4	C1	F5	107.487	H6	C2	H7	109.095
H6	C2	H8	109.095	H7	C2	H8	109.085

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

using model chemistry: B1B95/6-31G**

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	0.444
2	C	-0.555
3	H	0.137
4	F	-0.295
5	F	-0.295
6	H	0.196
7	H	0.183
8	H	0.183

	x	y	z	Total
	-0.320	1.946	0.000	1.972
CHELPG
AIM
ESP

	x	y	z
x	3.454	-0.061	0.000
y	-0.061	3.402	0.000
z	0.000	0.000	3.406

<r²>	71.282
(<r²>)^1/2	8.443

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

using model chemistry: B1B95/6-31G**

States and conformations

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