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	hartrees
Energy at 0K	-274.149625
Energy at 298.15K
HF Energy	-274.149625
Nuclear repulsion energy	127.083541

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'	3428	3132	0.53	24.62	0.75	0.86
2	A'	3247	2966	0.02	39.37	0.02	0.03
3	A'	3016	2756	51.91	44.47	0.35	0.52
4	A'	1627	1486	2.80	15.43	0.75	0.86
5	A'	1488	1359	7.04	3.69	0.70	0.82
6	A'	1410	1289	37.10	6.89	0.72	0.84
7	A'	1164	1064	27.53	2.20	0.33	0.50
8	A'	1104	1009	35.20	5.29	0.70	0.83
9	A'	869	794	1.90	6.21	0.22	0.36
10	A'	533	487	1.57	0.95	0.54	0.70
11	A'	422	386	3.05	1.59	0.67	0.80
12	A"	3422	3126	0.30	27.27	0.75	0.86
13	A"	1628	1487	0.70	12.81	0.75	0.86
14	A"	1421	1298	57.30	5.44	0.75	0.86
15	A"	1204	1100	45.41	4.33	0.75	0.86
16	A"	986	901	4.53	4.65	0.75	0.86
17	A"	342	312	0.02	0.50	0.75	0.86
18	A"	158	145	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.335	0.144	0.000
C2	-0.936	1.101	0.000
H3	1.281	0.787	0.000
F4	0.335	-0.680	1.147
F5	0.335	-0.680	-1.147
H6	-1.865	0.502	0.000
H7	-0.919	1.743	0.900
H8	-0.919	1.743	-0.900

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5905	1.1440	1.4129	1.4129	2.2290	2.2225	2.2225
C2	1.5905		2.2393	2.4705	2.4705	1.1055	1.1058	1.1058
H3	1.1440	2.2393		2.0892	2.0892	3.1594	2.5625	2.5625
F4	1.4129	2.4705	2.0892		2.2948	2.7485	2.7401	3.4114
F5	1.4129	2.4705	2.0892	2.2948		2.7485	3.4114	2.7401
H6	2.2290	1.1055	3.1594	2.7485	2.7485		1.8016	1.8016
H7	2.2225	1.1058	2.5625	2.7401	3.4114	1.8016		1.7994
H8	2.2225	1.1058	2.5625	3.4114	2.7401	1.8016	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.237	C1	C2	H7	109.719
C1	C2	H8	109.719	C2	C1	H3	108.851
C2	C1	F4	110.543	C2	C1	F5	110.543
H3	C1	F4	109.138	H3	C1	F5	109.138
F4	C1	F5	108.600	H6	C2	H7	109.121
H6	C2	H8	109.121	H7	C2	H8	108.899

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

using model chemistry: PBEPBE/STO-3G

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	0.106
2	C	-0.255
3	H	0.059
4	F	-0.084
5	F	-0.084
6	H	0.086
7	H	0.086
8	H	0.086

	x	y	z	Total
	-0.149	0.950	0.000	0.962
CHELPG
AIM
ESP

	x	y	z
x	1.784	-0.094	0.000
y	-0.094	1.972	0.000
z	0.000	0.000	2.083

<r²>	75.635
(<r²>)^1/2	8.697

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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