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	hartrees
Energy at 0K	-278.309388
Energy at 298.15K
HF Energy	-278.309388
Nuclear repulsion energy	132.402476

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'	3160	3023	17.00	41.98	0.71	0.83
2	A'	3095	2960	45.48	113.36	0.27	0.43
3	A'	3068	2934	3.57	113.29	0.01	0.03
4	A'	1488	1423	7.37	9.63	0.75	0.85
5	A'	1450	1387	80.67	2.59	0.38	0.56
6	A'	1394	1334	2.42	0.75	0.71	0.83
7	A'	1173	1122	61.21	1.41	0.19	0.32
8	A'	1156	1105	84.97	3.98	0.65	0.79
9	A'	883	844	8.57	5.43	0.23	0.37
10	A'	574	549	6.41	0.94	0.55	0.71
11	A'	472	452	13.66	1.05	0.64	0.78
12	A"	3158	3021	11.38	54.35	0.75	0.86
13	A"	1490	1425	0.53	6.85	0.75	0.86
14	A"	1409	1348	28.68	8.49	0.75	0.86
15	A"	1166	1115	152.32	2.36	0.75	0.86
16	A"	961	919	67.28	3.62	0.75	0.86
17	A"	387	371	0.12	0.40	0.75	0.86
18	A"	244	233	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.164	0.000
C2	-0.902	1.033	0.000
H3	1.265	0.719	0.000
F4	0.323	-0.646	1.098
F5	0.323	-0.646	-1.098
H6	-1.791	0.401	0.000
H7	-0.910	1.666	0.889
H8	-0.910	1.666	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5020	1.0934	1.3645	1.3645	2.1273	2.1366	2.1366
C2	1.5020		2.1899	2.3509	2.3509	1.0911	1.0909	1.0909
H3	1.0934	2.1899		1.9891	1.9891	3.0728	2.5335	2.5335
F4	1.3645	2.3509	1.9891		2.1955	2.6022	2.6286	3.2882
F5	1.3645	2.3509	1.9891	2.1955		2.6022	3.2882	2.6286
H6	2.1273	1.0911	3.0728	2.6022	2.6022		1.7792	1.7792
H7	2.1366	1.0909	2.5335	2.6286	3.2882	1.7792		1.7778
H8	2.1366	1.0909	2.5335	3.2882	2.6286	1.7792	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.223	C1	C2	H7	109.972
C1	C2	H8	109.972	C2	C1	H3	114.159
C2	C1	F4	110.104	C2	C1	F5	110.104
H3	C1	F4	107.536	H3	C1	F5	107.536
F4	C1	F5	107.121	H6	C2	H7	109.257
H6	C2	H8	109.257	H7	C2	H8	109.143

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

using model chemistry: wB97X-D/6-311G**

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	0.361
2	C	-0.374
3	H	0.098
4	F	-0.245
5	F	-0.245
6	H	0.141
7	H	0.133
8	H	0.133

	x	y	z	Total
	-0.311	2.188	0.000	2.210
CHELPG
AIM
ESP

	x	y	z
x	3.598	-0.090	0.000
y	-0.090	3.550	0.000
z	0.000	0.000	3.566

<r²>	71.821
(<r²>)^1/2	8.475

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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