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	hartrees
Energy at 0K	-278.273543
Energy at 298.15K
HF Energy	-278.273543
Nuclear repulsion energy	131.340186

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'	3089	3046	18.27	43.32	0.73	0.85
2	A'	3005	2962	3.94	157.29	0.01	0.01
3	A'	2994	2952	49.90	100.43	0.31	0.48
4	A'	1457	1436	3.97	7.06	0.75	0.86
5	A'	1394	1375	59.51	2.24	0.56	0.72
6	A'	1359	1340	3.76	1.05	0.50	0.67
7	A'	1131	1115	26.17	1.39	0.02	0.04
8	A'	1097	1082	113.43	3.38	0.72	0.84
9	A'	847	835	8.12	5.68	0.19	0.33
10	A'	554	546	5.16	1.01	0.43	0.60
11	A'	454	447	10.13	1.09	0.66	0.79
12	A"	3084	3041	13.79	55.60	0.75	0.86
13	A"	1457	1437	0.71	5.92	0.75	0.86
14	A"	1351	1332	16.61	5.89	0.75	0.86
15	A"	1104	1089	119.49	1.81	0.75	0.86
16	A"	908	895	93.82	3.25	0.75	0.86
17	A"	376	370	0.25	0.46	0.75	0.86
18	A"	227	224	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.164	0.000
C2	-0.901	1.047	0.000
H3	1.273	0.714	0.000
F4	0.322	-0.654	1.110
F5	0.322	-0.654	-1.110
H6	-1.800	0.426	0.000
H7	-0.899	1.681	0.890
H8	-0.899	1.681	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5083	1.0979	1.3788	1.3788	2.1386	2.1415	2.1415
C2	1.5083		2.1991	2.3707	2.3707	1.0929	1.0931	1.0931
H3	1.0979	2.1991		2.0014	2.0014	3.0865	2.5390	2.5390
F4	1.3788	2.3707	2.0014		2.2198	2.6273	2.6446	3.3084
F5	1.3788	2.3707	2.0014	2.2198		2.6273	3.3084	2.6446
H6	2.1386	1.0929	3.0865	2.6273	2.6273		1.7833	1.7833
H7	2.1415	1.0931	2.5390	2.6446	3.3084	1.7833		1.7802
H8	2.1415	1.0931	2.5390	3.3084	2.6446	1.7833	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.569	C1	C2	H7	109.782
C1	C2	H8	109.782	C2	C1	H3	114.159
C2	C1	F4	110.311	C2	C1	F5	110.311
H3	C1	F4	107.276	H3	C1	F5	107.276
F4	C1	F5	107.212	H6	C2	H7	109.333
H6	C2	H8	109.333	H7	C2	H8	109.025

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

using model chemistry: B97D3/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	0.351
2	C	-0.251
3	H	0.024
4	F	-0.200
5	F	-0.200
6	H	0.097
7	H	0.090
8	H	0.090

	x	y	z	Total
	-0.346	2.066	0.000	2.094
CHELPG
AIM
ESP

	x	y	z
x	4.119	-0.176	0.000
y	-0.176	4.104	0.000
z	0.000	0.000	4.086

<r²>	72.813
(<r²>)^1/2	8.533

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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