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	hartrees
Energy at 0K	-278.231221
Energy at 298.15K
HF Energy	-278.231221
Nuclear repulsion energy	132.570961

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'	3191	3067	9.61	50.05	0.73	0.84
2	A'	3092	2972	32.45	194.74	0.10	0.18
3	A'	3088	2968	22.99	40.93	0.26	0.42
4	A'	1458	1402	17.99	12.37	0.74	0.85
5	A'	1431	1375	78.45	2.52	0.50	0.67
6	A'	1367	1314	1.35	0.66	0.74	0.85
7	A'	1172	1126	109.75	4.12	0.72	0.83
8	A'	1154	1109	24.64	2.11	0.20	0.33
9	A'	884	850	7.76	5.42	0.25	0.39
10	A'	567	545	5.22	0.86	0.60	0.75
11	A'	464	446	13.27	0.99	0.63	0.77
12	A"	3191	3067	7.53	59.08	0.75	0.86
13	A"	1461	1404	0.05	8.07	0.75	0.86
14	A"	1383	1329	34.27	10.19	0.75	0.86
15	A"	1171	1126	163.40	2.46	0.75	0.86
16	A"	959	921	41.58	3.43	0.75	0.86
17	A"	374	360	0.09	0.38	0.75	0.86
18	A"	236	227	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.164	0.000
C2	-0.898	1.030	0.000
H3	1.269	0.725	0.000
F4	0.322	-0.645	1.095
F5	0.322	-0.645	-1.095
H6	-1.791	0.394	0.000
H7	-0.909	1.666	0.893
H8	-0.909	1.666	-0.893

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4968	1.1007	1.3619	1.3619	2.1258	2.1376	2.1376
C2	1.4968		2.1892	2.3447	2.3447	1.0966	1.0959	1.0959
H3	1.1007	2.1892		1.9934	1.9934	3.0784	2.5358	2.5358
F4	1.3619	2.3447	1.9934		2.1906	2.5972	2.6267	3.2880
F5	1.3619	2.3447	1.9934	2.1906		2.5972	3.2880	2.6267
H6	2.1258	1.0966	3.0784	2.5972	2.5972		1.7869	1.7869
H7	2.1376	1.0959	2.5358	2.6267	3.2880	1.7869		1.7854
H8	2.1376	1.0959	2.5358	3.2880	2.6267	1.7869	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.137	C1	C2	H7	110.116
C1	C2	H8	110.116	C2	C1	H3	114.013
C2	C1	F4	110.120	C2	C1	F5	110.120
H3	C1	F4	107.617	H3	C1	F5	107.617
F4	C1	F5	107.080	H6	C2	H7	109.177
H6	C2	H8	109.177	H7	C2	H8	109.097

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

using model chemistry: B1B95/cc-pVDZ

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	0.336
2	C	-0.079
3	H	0.019
4	F	-0.218
5	F	-0.218
6	H	0.060
7	H	0.051
8	H	0.051

	x	y	z	Total
	-0.330	2.052	0.000	2.078
CHELPG
AIM
ESP

	x	y	z
x	3.544	-0.094	0.000
y	-0.094	3.455	0.000
z	0.000	0.000	3.446

<r²>	71.478
(<r²>)^1/2	8.454

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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