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	hartrees
Energy at 0K	-278.356865
Energy at 298.15K
HF Energy	-278.356865
Nuclear repulsion energy	132.638793

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'	3163	3163	11.27	35.41	0.69	0.82
2	A'	3084	3084	33.50	120.17	0.20	0.34
3	A'	3074	3074	2.36	143.74	0.01	0.01
4	A'	1484	1484	5.79	4.18	0.75	0.86
5	A'	1436	1436	69.99	0.70	0.43	0.60
6	A'	1389	1389	0.92	0.68	0.41	0.58
7	A'	1167	1167	69.37	3.09	0.19	0.32
8	A'	1154	1154	67.16	2.64	0.55	0.71
9	A'	881	881	6.57	6.40	0.12	0.22
10	A'	572	572	4.78	0.81	0.28	0.44
11	A'	469	469	12.32	0.85	0.56	0.72
12	A"	3160	3160	7.29	47.26	0.75	0.86
13	A"	1484	1484	0.83	2.97	0.75	0.86
14	A"	1385	1385	17.53	3.81	0.75	0.86
15	A"	1153	1153	160.87	2.02	0.75	0.86
16	A"	954	954	66.27	2.18	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	0.163	0.000
C2	-0.895	1.038	0.000
H3	1.265	0.711	0.000
F4	0.320	-0.648	1.094
F5	0.320	-0.648	-1.094
H6	-1.789	0.416	0.000
H7	-0.896	1.669	0.886
H8	-0.896	1.669	-0.886

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4976	1.0920	1.3625	1.3625	2.1248	2.1291	2.1291
C2	1.4976		2.1850	2.3492	2.3492	1.0886	1.0883	1.0883
H3	1.0920	2.1850		1.9845	1.9845	3.0686	2.5246	2.5246
F4	1.3625	2.3492	1.9845		2.1888	2.6043	2.6257	3.2824
F5	1.3625	2.3492	1.9845	2.1888		2.6043	3.2824	2.6257
H6	2.1248	1.0886	3.0686	2.6043	2.6043		1.7757	1.7757
H7	2.1291	1.0883	2.5246	2.6257	3.2824	1.7757		1.7727
H8	2.1291	1.0883	2.5246	3.2824	2.6257	1.7757	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.477	C1	C2	H7	109.830
C1	C2	H8	109.830	C2	C1	H3	114.164
C2	C1	F4	110.355	C2	C1	F5	110.355
H3	C1	F4	107.389	H3	C1	F5	107.389
F4	C1	F5	106.872	H6	C2	H7	109.312
H6	C2	H8	109.312	H7	C2	H8	109.062

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

using model chemistry: mPW1PW91/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	1.595
2	C	-1.324
3	H	0.618
4	F	-0.794
5	F	-0.794
6	H	0.187
7	H	0.255
8	H	0.255

	x	y	z	Total
	-0.365	2.232	0.000	2.261
CHELPG
AIM
ESP

	x	y	z
x	4.363	-0.197	0.000
y	-0.197	4.392	0.000
z	0.000	0.000	4.356

<r²>	71.768
(<r²>)^1/2	8.472

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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