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	hartrees
Energy at 0K	-278.124947
Energy at 298.15K
HF Energy	-278.124947
Nuclear repulsion energy	130.998728

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'	3081	3046	10.55	44.47	0.73	0.84
2	A'	2993	2960	1.81	153.88	0.01	0.01
3	A'	2984	2951	43.47	105.67	0.30	0.46
4	A'	1435	1419	5.15	8.20	0.75	0.86
5	A'	1381	1365	69.62	2.72	0.68	0.81
6	A'	1338	1323	4.85	1.35	0.73	0.84
7	A'	1122	1110	25.08	1.46	0.02	0.04
8	A'	1094	1082	116.16	3.60	0.73	0.84
9	A'	845	835	8.92	6.04	0.24	0.38
10	A'	549	543	5.35	1.22	0.45	0.62
11	A'	450	445	11.21	1.31	0.67	0.80
12	A"	3077	3042	7.49	54.68	0.75	0.86
13	A"	1435	1419	1.21	6.78	0.75	0.86
14	A"	1339	1324	20.24	8.76	0.75	0.86
15	A"	1091	1079	133.43	2.11	0.75	0.86
16	A"	896	886	94.39	4.36	0.75	0.86
17	A"	373	369	0.27	0.49	0.75	0.86
18	A"	233	230	0.05	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.167	0.000
C2	-0.900	1.048	0.000
H3	1.279	0.714	0.000
F4	0.322	-0.656	1.113
F5	0.322	-0.656	-1.113
H6	-1.805	0.426	0.000
H7	-0.900	1.687	0.893
H8	-0.900	1.687	-0.893

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5061	1.1032	1.3842	1.3842	2.1420	2.1448	2.1448
C2	1.5061		2.2044	2.3736	2.3736	1.0983	1.0982	1.0982
H3	1.1032	2.2044		2.0085	2.0085	3.0974	2.5481	2.5481
F4	1.3842	2.3736	2.0085		2.2267	2.6325	2.6509	3.3175
F5	1.3842	2.3736	2.0085	2.2267		2.6325	3.3175	2.6509
H6	2.1420	1.0983	3.0974	2.6325	2.6325		1.7907	1.7907
H7	2.1448	1.0982	2.5481	2.6509	3.3175	1.7907		1.7869
H8	2.1448	1.0982	2.5481	3.3175	2.6509	1.7907	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.672	C1	C2	H7	109.905
C1	C2	H8	109.905	C2	C1	H3	114.426
C2	C1	F4	110.346	C2	C1	F5	110.346
H3	C1	F4	107.154	H3	C1	F5	107.154
F4	C1	F5	107.089	H6	C2	H7	109.223
H6	C2	H8	109.223	H7	C2	H8	108.893

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

using model chemistry: PBEPBE/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	0.172
2	C	-0.339
3	H	0.101
4	F	-0.174
5	F	-0.174
6	H	0.143
7	H	0.135
8	H	0.135

	x	y	z	Total
	-0.387	2.267	0.000	2.299
CHELPG
AIM
ESP

	x	y	z
x	4.061	-0.126	0.000
y	-0.126	4.108	0.000
z	0.000	0.000	4.112

<r²>	73.339
(<r²>)^1/2	8.564

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

using model chemistry: PBEPBE/TZVP

States and conformations

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