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	hartrees
Energy at 0K	-277.925099
Energy at 298.15K
HF Energy	-277.782254
Nuclear repulsion energy	129.366472

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'	3194	3194	23.88	25.63	0.49	0.65
2	A'	3165	3165	25.98	114.75	0.38	0.55
3	A'	3097	3097	2.53	101.82	0.02	0.03
4	A'	1549	1549	6.02	17.83	0.75	0.86
5	A'	1494	1494	33.21	3.71	0.74	0.85
6	A'	1432	1432	30.42	3.58	0.75	0.86
7	A'	1203	1203	31.41	2.54	0.33	0.50
8	A'	1131	1131	77.46	5.21	0.67	0.80
9	A'	879	879	15.30	8.13	0.17	0.29
10	A'	540	540	11.25	1.24	0.46	0.63
11	A'	434	434	16.32	1.79	0.72	0.84
12	A"	3185	3185	9.78	56.02	0.75	0.86
13	A"	1550	1550	4.04	15.61	0.75	0.86
14	A"	1415	1415	32.31	8.69	0.75	0.86
15	A"	1180	1180	76.89	5.15	0.75	0.86
16	A"	956	956	77.00	6.82	0.75	0.86
17	A"	372	372	0.02	0.53	0.75	0.86
18	A"	256	256	0.11	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.188	0.000
C2	-0.912	1.037	0.000
H3	1.272	0.731	0.000
F4	0.327	-0.656	1.143
F5	0.327	-0.656	-1.143
H6	-1.792	0.390	0.000
H7	-0.935	1.669	0.890
H8	-0.935	1.669	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5019	1.0893	1.4206	1.4206	2.1287	2.1401	2.1401
C2	1.5019		2.2045	2.3888	2.3888	1.0921	1.0921	1.0921
H3	1.0893	2.2045		2.0301	2.0301	3.0822	2.5574	2.5574
F4	1.4206	2.3888	2.0301		2.2856	2.6249	2.6580	3.3365
F5	1.4206	2.3888	2.0301	2.2856		2.6249	3.3365	2.6580
H6	2.1287	1.0921	3.0822	2.6249	2.6249		1.7785	1.7785
H7	2.1401	1.0921	2.5574	2.6580	3.3365	1.7785		1.7795
H8	2.1401	1.0921	2.5574	3.3365	2.6580	1.7785	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.276	C1	C2	H7	110.180
C1	C2	H8	110.180	C2	C1	H3	115.673
C2	C1	F4	109.614	C2	C1	F5	109.614
H3	C1	F4	107.233	H3	C1	F5	107.233
F4	C1	F5	107.115	H6	C2	H7	109.029
H6	C2	H8	109.029	H7	C2	H8	109.121

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

using model chemistry: B2PLYP/6-31G

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	0.471
2	C	-0.463
3	H	0.155
4	F	-0.341
5	F	-0.341
6	H	0.186
7	H	0.167
8	H	0.167

	x	y	z	Total
	-0.391	2.663	0.000	2.691
CHELPG
AIM
ESP

	x	y	z
x	3.106	-0.055	-0.000
y	-0.055	3.223	0.002
z	-0.000	0.002	3.413

<r²>	74.507
(<r²>)^1/2	8.632

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

using model chemistry: B2PLYP/6-31G

States and conformations

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