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	hartrees
Energy at 0K	-278.426701
Energy at 298.15K
HF Energy	-278.426701
Nuclear repulsion energy	131.784426

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'	3136	3028	15.62	39.02	0.70	0.83
2	A'	3075	2969	36.76	115.88	0.27	0.43
3	A'	3055	2950	2.54	133.90	0.01	0.02
4	A'	1487	1436	4.99	7.95	0.75	0.86
5	A'	1437	1387	64.11	1.95	0.60	0.75
6	A'	1394	1346	7.28	1.27	0.74	0.85
7	A'	1161	1121	31.66	1.52	0.03	0.05
8	A'	1129	1090	115.90	3.77	0.75	0.86
9	A'	869	839	9.92	6.00	0.22	0.36
10	A'	567	547	6.34	1.11	0.44	0.61
11	A'	465	448	13.02	1.20	0.65	0.79
12	A"	3131	3023	9.85	53.35	0.75	0.86
13	A"	1488	1436	1.09	6.50	0.75	0.86
14	A"	1395	1347	23.06	7.87	0.75	0.86
15	A"	1136	1096	134.00	2.21	0.75	0.86
16	A"	936	904	98.34	4.48	0.75	0.86
17	A"	384	371	0.16	0.42	0.75	0.86
18	A"	234	226	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.166	0.000
C2	-0.899	1.044	0.000
H3	1.269	0.710	0.000
F4	0.322	-0.653	1.104
F5	0.322	-0.653	-1.104
H6	-1.796	0.424	0.000
H7	-0.899	1.677	0.887
H8	-0.899	1.677	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5033	1.0923	1.3745	1.3745	2.1330	2.1359	2.1359
C2	1.5033		2.1926	2.3636	2.3636	1.0902	1.0902	1.0902
H3	1.0923	2.1926		1.9934	1.9934	3.0775	2.5341	2.5341
F4	1.3745	2.3636	1.9934		2.2088	2.6196	2.6391	3.2993
F5	1.3745	2.3636	1.9934	2.2088		2.6196	3.2993	2.6391
H6	2.1330	1.0902	3.0775	2.6196	2.6196		1.7778	1.7778
H7	2.1359	1.0902	2.5341	2.6391	3.2993	1.7778		1.7749
H8	2.1359	1.0902	2.5341	3.2993	2.6391	1.7778	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.629	C1	C2	H7	109.862
C1	C2	H8	109.862	C2	C1	H3	114.358
C2	C1	F4	110.352	C2	C1	F5	110.352
H3	C1	F4	107.261	H3	C1	F5	107.261
F4	C1	F5	106.929	H6	C2	H7	109.244
H6	C2	H8	109.244	H7	C2	H8	108.982

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

using model chemistry: B3LYP/TZVP

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	0.264
2	C	-0.330
3	H	0.095
4	F	-0.213
5	F	-0.213
6	H	0.138
7	H	0.129
8	H	0.129

	x	y	z	Total
	-0.371	2.380	0.000	2.409
CHELPG
AIM
ESP

	x	y	z
x	3.864	-0.099	0.000
y	-0.099	3.923	0.000
z	0.000	0.000	3.935

<r²>	72.691
(<r²>)^1/2	8.526

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

using model chemistry: B3LYP/TZVP

States and conformations

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