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	hartrees
Energy at 0K	-277.051132
Energy at 298.15K
HF Energy	-277.051132
Nuclear repulsion energy	134.136601

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'	3263	2965	47.44	24.11	0.27	0.43
2	A'	3235	2940	18.56	114.71	0.34	0.51
3	A'	3181	2890	5.40	135.86	0.01	0.02
4	A'	1603	1456	10.95	4.52	0.72	0.84
5	A'	1576	1432	65.52	1.02	0.11	0.19
6	A'	1515	1377	2.76	0.50	0.50	0.66
7	A'	1274	1158	100.34	2.46	0.35	0.52
8	A'	1239	1125	59.20	3.65	0.41	0.58
9	A'	937	851	8.72	6.72	0.13	0.23
10	A'	622	565	6.66	0.64	0.32	0.49
11	A'	508	462	16.33	0.73	0.49	0.66
12	A"	3254	2957	19.94	48.39	0.75	0.86
13	A"	1605	1458	0.13	2.71	0.75	0.86
14	A"	1525	1385	26.47	3.54	0.75	0.86
15	A"	1270	1154	181.47	2.29	0.75	0.86
16	A"	1052	956	63.72	2.31	0.75	0.86
17	A"	410	373	0.09	0.24	0.75	0.86
18	A"	253	230	0.06	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.155	0.000
C2	-0.898	1.032	0.000
H3	1.251	0.706	0.000
F4	0.322	-0.642	1.074
F5	0.322	-0.642	-1.074
H6	-1.787	0.416	0.000
H7	-0.897	1.659	0.882
H8	-0.897	1.659	-0.882

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5016	1.0809	1.3379	1.3379	2.1246	2.1270	2.1270
C2	1.5016		2.1737	2.3330	2.3330	1.0819	1.0818	1.0818
H3	1.0809	2.1737		1.9588	1.9588	3.0524	2.5105	2.5105
F4	1.3379	2.3330	1.9588		2.1486	2.5923	2.6112	3.2567
F5	1.3379	2.3330	1.9588	2.1486		2.5923	3.2567	2.6112
H6	2.1246	1.0819	3.0524	2.5923	2.5923		1.7647	1.7647
H7	2.1270	1.0818	2.5105	2.6112	3.2567	1.7647		1.7630
H8	2.1270	1.0818	2.5105	3.2567	2.6112	1.7647	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.574	C1	C2	H7	109.768
C1	C2	H8	109.768	C2	C1	H3	113.637
C2	C1	F4	110.362	C2	C1	F5	110.362
H3	C1	F4	107.684	H3	C1	F5	107.684
F4	C1	F5	106.834	H6	C2	H7	109.286
H6	C2	H8	109.286	H7	C2	H8	109.143

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.964
2	C	-0.387
3	H	0.117
4	F	-0.552
5	F	-0.552
6	H	0.141
7	H	0.135
8	H	0.135

	x	y	z	Total
	-0.322	2.354	0.000	2.376
CHELPG
AIM
ESP

	x	y	z
x	3.873	-0.135	0.000
y	-0.135	3.882	0.000
z	0.000	0.000	3.866

<r²>	70.677
(<r²>)^1/2	8.407

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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