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	hartrees
Energy at 0K	-278.237942
Energy at 298.15K
HF Energy	-278.237942
Nuclear repulsion energy	132.325109

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'	3192	3054	10.79	41.09	0.71	0.83
2	A'	3125	2989	35.37	114.94	0.27	0.42
3	A'	3094	2959	2.72	125.56	0.01	0.02
4	A'	1488	1424	6.90	8.82	0.75	0.86
5	A'	1444	1381	79.24	1.74	0.48	0.65
6	A'	1386	1326	3.75	0.95	0.69	0.81
7	A'	1166	1116	89.27	3.02	0.27	0.42
8	A'	1157	1107	51.06	3.26	0.64	0.78
9	A'	882	844	8.24	6.36	0.20	0.34
10	A'	562	538	5.91	0.75	0.49	0.66
11	A'	461	441	14.23	1.04	0.64	0.78
12	A"	3188	3050	7.20	56.34	0.75	0.86
13	A"	1489	1424	0.98	6.02	0.75	0.86
14	A"	1388	1327	28.81	6.55	0.75	0.86
15	A"	1158	1108	176.96	2.14	0.75	0.86
16	A"	957	915	65.32	4.33	0.75	0.86
17	A"	378	362	0.16	0.31	0.75	0.86
18	A"	235	225	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.168	0.000
C2	-0.899	1.035	0.000
H3	1.269	0.713	0.000
F4	0.322	-0.648	1.098
F5	0.322	-0.648	-1.098
H6	-1.790	0.406	0.000
H7	-0.905	1.667	0.888
H8	-0.905	1.667	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4978	1.0924	1.3682	1.3682	2.1255	2.1311	2.1311
C2	1.4978		2.1922	2.3516	2.3516	1.0901	1.0900	1.0900
H3	1.0924	2.1922		1.9885	1.9885	3.0743	2.5350	2.5350
F4	1.3682	2.3516	1.9885		2.1966	2.6036	2.6286	3.2879
F5	1.3682	2.3516	1.9885	2.1966		2.6036	3.2879	2.6286
H6	2.1255	1.0901	3.0743	2.6036	2.6036		1.7779	1.7779
H7	2.1311	1.0900	2.5350	2.6286	3.2879	1.7779		1.7757
H8	2.1311	1.0900	2.5350	3.2879	2.6286	1.7779	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.425	C1	C2	H7	109.878
C1	C2	H8	109.878	C2	C1	H3	114.727
C2	C1	F4	110.189	C2	C1	F5	110.189
H3	C1	F4	107.299	H3	C1	F5	107.299
F4	C1	F5	106.785	H6	C2	H7	109.280
H6	C2	H8	109.280	H7	C2	H8	109.084

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

using model chemistry: B1B95/6-31+G**

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	0.447
2	C	-0.535
3	H	0.139
4	F	-0.303
5	F	-0.303
6	H	0.193
7	H	0.181
8	H	0.181

	x	y	z	Total
	-0.380	2.404	0.000	2.434
CHELPG
AIM
ESP

	x	y	z
x	3.905	-0.128	0.000
y	-0.128	3.952	0.000
z	0.000	0.000	3.975

<r²>	72.056
(<r²>)^1/2	8.489

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

using model chemistry: B1B95/6-31+G**

States and conformations

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