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	hartrees
Energy at 0K	-278.043200
Energy at 298.15K
HF Energy	-278.043200
Nuclear repulsion energy	132.148367

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'	3186	3043	9.87	41.20	0.71	0.83
2	A'	3117	2978	35.41	115.20	0.27	0.42
3	A'	3086	2949	2.45	126.15	0.01	0.02
4	A'	1485	1419	7.28	8.68	0.75	0.86
5	A'	1442	1378	81.32	1.72	0.48	0.65
6	A'	1384	1323	3.32	0.91	0.69	0.81
7	A'	1165	1113	85.01	2.91	0.25	0.40
8	A'	1158	1106	53.91	3.20	0.66	0.80
9	A'	882	842	7.98	6.20	0.20	0.34
10	A'	565	540	5.77	0.75	0.47	0.64
11	A'	464	443	13.73	1.04	0.64	0.78
12	A"	3182	3040	6.40	56.27	0.75	0.86
13	A"	1486	1419	1.16	5.92	0.75	0.86
14	A"	1386	1324	28.19	6.49	0.75	0.86
15	A"	1158	1106	176.80	2.14	0.75	0.86
16	A"	956	914	64.66	4.21	0.75	0.86
17	A"	382	365	0.20	0.31	0.75	0.86
18	A"	235	224	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.167	0.000
C2	-0.900	1.037	0.000
H3	1.271	0.713	0.000
F4	0.322	-0.649	1.100
F5	0.322	-0.649	-1.100
H6	-1.794	0.409	0.000
H7	-0.905	1.671	0.890
H8	-0.905	1.671	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4999	1.0953	1.3693	1.3693	2.1301	2.1353	2.1353
C2	1.4999		2.1951	2.3546	2.3546	1.0928	1.0926	1.0926
H3	1.0953	2.1951		1.9915	1.9915	3.0806	2.5387	2.5387
F4	1.3693	2.3546	1.9915		2.1997	2.6091	2.6326	3.2932
F5	1.3693	2.3546	1.9915	2.1997		2.6091	3.2932	2.6326
H6	2.1301	1.0928	3.0806	2.6091	2.6091		1.7818	1.7818
H7	2.1353	1.0926	2.5387	2.6326	3.2932	1.7818		1.7796
H8	2.1353	1.0926	2.5387	3.2932	2.6326	1.7818	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.484	C1	C2	H7	109.904
C1	C2	H8	109.904	C2	C1	H3	114.619
C2	C1	F4	110.214	C2	C1	F5	110.214
H3	C1	F4	107.288	H3	C1	F5	107.288
F4	C1	F5	106.878	H6	C2	H7	109.239
H6	C2	H8	109.239	H7	C2	H8	109.052

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

using model chemistry: PBE1PBE/6-31+G**

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	0.431
2	C	-0.565
3	H	0.146
4	F	-0.298
5	F	-0.298
6	H	0.203
7	H	0.191
8	H	0.191

	x	y	z	Total
	-0.376	2.380	0.000	2.409
CHELPG
AIM
ESP

	x	y	z
x	3.927	-0.128	0.000
y	-0.128	3.976	0.000
z	0.000	0.000	4.000

<r²>	72.256
(<r²>)^1/2	8.500

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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