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	hartrees
Energy at 0K	-278.161357
Energy at 298.15K
HF Energy	-278.161357
Nuclear repulsion energy	132.599328

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'	3157	3157	10.86	35.95	0.69	0.82
2	A'	3076	3076	33.81	121.96	0.20	0.33
3	A'	3068	3068	2.25	146.03	0.00	0.01
4	A'	1477	1477	6.07	4.15	0.75	0.86
5	A'	1431	1431	71.60	0.73	0.42	0.59
6	A'	1383	1383	0.75	0.67	0.40	0.58
7	A'	1164	1164	70.11	3.14	0.20	0.34
8	A'	1152	1152	65.36	2.61	0.54	0.70
9	A'	880	880	6.77	6.37	0.12	0.22
10	A'	571	571	4.79	0.81	0.28	0.44
11	A'	468	468	12.30	0.84	0.56	0.72
12	A"	3155	3155	6.98	47.68	0.75	0.86
13	A"	1478	1478	0.85	2.93	0.75	0.86
14	A"	1379	1379	17.43	3.86	0.75	0.86
15	A"	1149	1149	161.34	2.05	0.75	0.86
16	A"	951	951	65.85	2.14	0.75	0.86
17	A"	383	383	0.29	0.37	0.75	0.86
18	A"	229	229	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.164	0.000
C2	-0.896	1.037	0.000
H3	1.266	0.713	0.000
F4	0.320	-0.648	1.095
F5	0.320	-0.648	-1.095
H6	-1.789	0.413	0.000
H7	-0.897	1.669	0.887
H8	-0.897	1.669	-0.887

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4969	1.0933	1.3633	1.3633	2.1245	2.1295	2.1295
C2	1.4969		2.1859	2.3489	2.3489	1.0898	1.0894	1.0894
H3	1.0933	2.1859		1.9863	1.9863	3.0702	2.5262	2.5262
F4	1.3633	2.3489	1.9863		2.1896	2.6033	2.6259	3.2834
F5	1.3633	2.3489	1.9863	2.1896		2.6033	3.2834	2.6259
H6	2.1245	1.0898	3.0702	2.6033	2.6033		1.7776	1.7776
H7	2.1295	1.0894	2.5262	2.6259	3.2834	1.7776		1.7746
H8	2.1295	1.0894	2.5262	3.2834	2.6259	1.7776	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.427	C1	C2	H7	109.845
C1	C2	H8	109.845	C2	C1	H3	114.208
C2	C1	F4	110.331	C2	C1	F5	110.331
H3	C1	F4	107.399	H3	C1	F5	107.399
F4	C1	F5	106.853	H6	C2	H7	109.316
H6	C2	H8	109.316	H7	C2	H8	109.075

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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	1.473
2	C	-1.261
3	H	0.619
4	F	-0.729
5	F	-0.729
6	H	0.147
7	H	0.240
8	H	0.240

	x	y	z	Total
	-0.365	2.230	0.000	2.260
CHELPG
AIM
ESP

	x	y	z
x	4.391	-0.196	0.000
y	-0.196	4.419	0.000
z	0.000	0.000	4.380

<r²>	71.826
(<r²>)^1/2	8.475

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

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