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	hartrees
Energy at 0K	-278.230120
Energy at 298.15K
HF Energy	-278.230120
Nuclear repulsion energy	132.370203

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'	3183	3183	14.29	46.45	0.74	0.85
2	A'	3089	3089	47.15	147.86	0.15	0.26
3	A'	3085	3085	15.55	53.03	0.09	0.17
4	A'	1506	1506	6.03	15.76	0.75	0.86
5	A'	1463	1463	77.30	3.04	0.65	0.79
6	A'	1408	1408	3.79	1.04	0.75	0.86
7	A'	1188	1188	76.03	2.28	0.29	0.44
8	A'	1164	1164	54.08	4.47	0.65	0.78
9	A'	890	890	6.11	6.44	0.25	0.39
10	A'	573	573	5.79	0.78	0.53	0.70
11	A'	469	469	12.22	0.95	0.62	0.76
12	A"	3181	3181	11.55	55.05	0.75	0.86
13	A"	1508	1508	0.00	10.49	0.75	0.86
14	A"	1428	1428	38.64	10.44	0.75	0.86
15	A"	1194	1194	145.90	2.89	0.75	0.86
16	A"	982	982	43.69	4.85	0.75	0.86
17	A"	385	385	0.12	0.23	0.75	0.86
18	A"	250	250	0.07	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.161	0.000
C2	-0.905	1.030	0.000
H3	1.263	0.728	0.000
F4	0.325	-0.644	1.099
F5	0.325	-0.644	-1.099
H6	-1.794	0.396	0.000
H7	-0.916	1.663	0.889
H8	-0.916	1.663	-0.889

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5052	1.0960	1.3630	1.3630	2.1312	2.1414	2.1414
C2	1.5052		2.1880	2.3502	2.3502	1.0920	1.0917	1.0917
H3	1.0960	2.1880		1.9932	1.9932	3.0742	2.5319	2.5319
F4	1.3630	2.3502	1.9932		2.1985	2.6035	2.6285	3.2892
F5	1.3630	2.3502	1.9932	2.1985		2.6035	3.2892	2.6285
H6	2.1312	1.0920	3.0742	2.6035	2.6035		1.7796	1.7796
H7	2.1414	1.0917	2.5319	2.6285	3.2892	1.7796		1.7782
H8	2.1414	1.0917	2.5319	3.2892	2.6285	1.7796	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.260	C1	C2	H7	110.079
C1	C2	H8	110.079	C2	C1	H3	113.593
C2	C1	F4	109.951	C2	C1	F5	109.951
H3	C1	F4	107.813	H3	C1	F5	107.813
F4	C1	F5	107.510	H6	C2	H7	109.168
H6	C2	H8	109.168	H7	C2	H8	109.067

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

using model chemistry: wB97X-D/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	0.490
2	C	-0.437
3	H	0.101
4	F	-0.302
5	F	-0.302
6	H	0.159
7	H	0.145
8	H	0.145

	x	y	z	Total
	-0.324	1.982	0.000	2.008
CHELPG
AIM
ESP

	x	y	z
x	3.502	-0.050	0.000
y	-0.050	3.451	0.000
z	0.000	0.000	3.462

<r²>	71.609
(<r²>)^1/2	8.462

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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