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	hartrees
Energy at 0K	-278.136557
Energy at 298.15K
HF Energy	-278.136557
Nuclear repulsion energy	132.652504

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'	3158	3158	10.56	35.98	0.69	0.82
2	A'	3076	3076	33.88	125.04	0.19	0.32
3	A'	3068	3068	2.31	142.25	0.01	0.01
4	A'	1476	1476	6.23	4.16	0.75	0.86
5	A'	1431	1431	72.66	0.73	0.40	0.57
6	A'	1382	1382	0.63	0.65	0.41	0.58
7	A'	1166	1166	84.71	3.25	0.28	0.44
8	A'	1153	1153	50.20	2.49	0.40	0.57
9	A'	880	880	6.36	6.32	0.12	0.22
10	A'	572	572	4.68	0.79	0.29	0.44
11	A'	469	469	12.33	0.84	0.56	0.71
12	A"	3156	3156	6.80	47.39	0.75	0.86
13	A"	1477	1477	0.77	2.90	0.75	0.86
14	A"	1379	1379	17.91	3.89	0.75	0.86
15	A"	1153	1153	164.91	2.08	0.75	0.86
16	A"	954	954	61.23	2.07	0.75	0.86
17	A"	382	382	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	-0.896	1.037	0.000
H3	1.266	0.713	0.000
F4	0.320	-0.648	1.094
F5	0.320	-0.648	-1.094
H6	-1.790	0.413	0.000
H7	-0.897	1.669	0.888
H8	-0.897	1.669	-0.888

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4973	1.0939	1.3620	1.3620	2.1251	2.1300	2.1300
C2	1.4973		2.1861	2.3483	2.3483	1.0902	1.0898	1.0898
H3	1.0939	2.1861		1.9858	1.9858	3.0709	2.5262	2.5262
F4	1.3620	2.3483	1.9858		2.1879	2.6032	2.6255	3.2829
F5	1.3620	2.3483	1.9858	2.1879		2.6032	3.2829	2.6255
H6	2.1251	1.0902	3.0709	2.6032	2.6032		1.7783	1.7783
H7	2.1300	1.0898	2.5262	2.6255	3.2829	1.7783		1.7753
H8	2.1300	1.0898	2.5262	3.2829	2.6255	1.7783	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.425	C1	C2	H7	109.836
C1	C2	H8	109.836	C2	C1	H3	114.159
C2	C1	F4	110.334	C2	C1	F5	110.334
H3	C1	F4	107.416	H3	C1	F5	107.416
F4	C1	F5	106.868	H6	C2	H7	109.324
H6	C2	H8	109.324	H7	C2	H8	109.079

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

using model chemistry: PBE1PBE/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	1.410
2	C	-1.316
3	H	0.624
4	F	-0.698
5	F	-0.698
6	H	0.163
7	H	0.257
8	H	0.257

	x	y	z	Total
	-0.364	2.220	0.000	2.250
CHELPG
AIM
ESP

	x	y	z
x	4.392	-0.195	0.000
y	-0.195	4.416	0.000
z	0.000	0.000	4.376

<r²>	71.779
(<r²>)^1/2	8.472

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

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