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	hartrees
Energy at 0K	-278.358629
Energy at 298.15K
HF Energy	-278.358629
Nuclear repulsion energy	130.546408

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'	3050	3033	14.37	37.45	0.72	0.84
2	A'	2979	2962	30.49	158.32	0.16	0.28
3	A'	2974	2958	5.11	108.40	0.02	0.04
4	A'	1451	1443	4.69	4.43	0.75	0.86
5	A'	1381	1374	41.79	0.62	0.70	0.82
6	A'	1346	1338	11.99	1.38	0.47	0.64
7	A'	1118	1112	20.76	2.21	0.02	0.05
8	A'	1070	1064	116.77	3.38	0.73	0.84
9	A'	834	829	9.48	6.82	0.13	0.23
10	A'	541	538	5.50	1.17	0.26	0.42
11	A'	442	440	10.26	1.07	0.64	0.78
12	A"	3043	3026	10.02	54.41	0.75	0.86
13	A"	1451	1443	1.86	3.71	0.75	0.86
14	A"	1328	1321	11.45	3.86	0.75	0.86
15	A"	1078	1072	104.88	1.55	0.75	0.86
16	A"	875	870	123.17	3.19	0.75	0.86
17	A"	370	368	0.40	0.53	0.75	0.86
18	A"	220	218	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.170	0.000
C2	-0.904	1.055	0.000
H3	1.280	0.708	0.000
F4	0.323	-0.660	1.117
F5	0.323	-0.660	-1.117
H6	-1.807	0.436	0.000
H7	-0.902	1.692	0.891
H8	-0.902	1.692	-0.891

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5130	1.0983	1.3910	1.3910	2.1471	2.1473	2.1473
C2	1.5130		2.2118	2.3859	2.3859	1.0951	1.0954	1.0954
H3	1.0983	2.2118		2.0086	2.0086	3.0998	2.5542	2.5542
F4	1.3910	2.3859	2.0086		2.2333	2.6432	2.6609	3.3259
F5	1.3910	2.3859	2.0086	2.2333		2.6432	3.3259	2.6609
H6	2.1471	1.0951	3.0998	2.6432	2.6432		1.7864	1.7864
H7	2.1473	1.0954	2.5542	2.6609	3.3259	1.7864		1.7826
H8	2.1473	1.0954	2.5542	3.3259	2.6609	1.7864	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.785	C1	C2	H7	109.784
C1	C2	H8	109.784	C2	C1	H3	114.849
C2	C1	F4	110.414	C2	C1	F5	110.414
H3	C1	F4	106.997	H3	C1	F5	106.997
F4	C1	F5	106.786	H6	C2	H7	109.280
H6	C2	H8	109.280	H7	C2	H8	108.909

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	0.602
2	C	-0.418
3	H	0.155
4	F	-0.413
5	F	-0.413
6	H	0.165
7	H	0.161
8	H	0.161

	x	y	z	Total
	-0.387	2.315	0.000	2.347
CHELPG
AIM
ESP

	x	y	z
x	4.536	-0.250	0.000
y	-0.250	4.614	0.000
z	0.000	0.000	4.614

<r²>	73.938
(<r²>)^1/2	8.599

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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