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	hartrees
Energy at 0K	-278.324155
Energy at 298.15K
HF Energy	-278.324155
Nuclear repulsion energy	130.404836

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'	3053	3045	26.63	43.77	0.72	0.84
2	A'	2989	2981	49.51	140.96	0.26	0.41
3	A'	2978	2971	7.19	100.12	0.02	0.04
4	A'	1465	1461	5.23	10.79	0.75	0.86
5	A'	1399	1395	54.90	3.75	0.61	0.76
6	A'	1356	1352	14.79	1.66	0.73	0.84
7	A'	1130	1128	23.43	0.97	0.02	0.05
8	A'	1076	1073	111.91	3.95	0.75	0.86
9	A'	839	837	10.74	5.89	0.24	0.39
10	A'	542	541	6.46	1.13	0.52	0.68
11	A'	444	443	10.61	1.35	0.68	0.81
12	A"	3047	3039	18.75	61.77	0.75	0.86
13	A"	1466	1462	1.14	9.07	0.75	0.86
14	A"	1357	1354	22.76	9.58	0.75	0.86
15	A"	1101	1098	98.66	2.53	0.75	0.86
16	A"	893	891	107.22	4.17	0.75	0.86
17	A"	370	369	0.11	0.55	0.75	0.86
18	A"	242	241	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.171	0.000
C2	-0.910	1.045	0.000
H3	1.280	0.720	0.000
F4	0.327	-0.655	1.121
F5	0.327	-0.655	-1.121
H6	-1.805	0.409	0.000
H7	-0.926	1.683	0.894
H8	-0.926	1.683	-0.894

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5147	1.1009	1.3921	1.3921	2.1451	2.1579	2.1579
C2	1.5147		2.2147	2.3823	2.3823	1.0981	1.0985	1.0985
H3	1.1009	2.2147		2.0142	2.0142	3.1014	2.5682	2.5682
F4	1.3921	2.3823	2.0142		2.2421	2.6329	2.6622	3.3310
F5	1.3921	2.3823	2.0142	2.2421		2.6329	3.3310	2.6622
H6	2.1451	1.0981	3.1014	2.6329	2.6329		1.7879	1.7879
H7	2.1579	1.0985	2.5682	2.6622	3.3310	1.7879		1.7876
H8	2.1579	1.0985	2.5682	3.3310	2.6622	1.7879	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.333	C1	C2	H7	110.320
C1	C2	H8	110.320	C2	C1	H3	114.795
C2	C1	F4	110.012	C2	C1	F5	110.012
H3	C1	F4	107.216	H3	C1	F5	107.216
F4	C1	F5	107.278	H6	C2	H7	108.962
H6	C2	H8	108.962	H7	C2	H8	108.912

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

using model chemistry: BLYP/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	0.287
2	C	-0.639
3	H	0.169
4	F	-0.228
5	F	-0.228
6	H	0.218
7	H	0.210
8	H	0.210

	x	y	z	Total
	-0.298	2.084	0.000	2.105
CHELPG
AIM
ESP

	x	y	z
x	3.784	-0.131	0.000
y	-0.131	3.729	0.000
z	0.000	0.000	3.754

<r²>	73.779
(<r²>)^1/2	8.589

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

using model chemistry: BLYP/6-311G*

States and conformations

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