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	hartrees
Energy at 0K	-276.702708
Energy at 298.15K
HF Energy	-276.702708
Nuclear repulsion energy	131.048156

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'	3198	3060	11.47	38.91	0.69	0.82
2	A'	3119	2984	53.20	107.10	0.28	0.43
3	A'	3113	2978	2.68	75.48	0.02	0.04
4	A'	1551	1484	5.68	20.03	0.75	0.86
5	A'	1478	1414	44.45	4.04	0.75	0.85
6	A'	1447	1384	30.98	3.30	0.75	0.86
7	A'	1192	1141	34.51	1.88	0.13	0.23
8	A'	1153	1103	84.09	5.37	0.73	0.85
9	A'	895	856	4.74	6.98	0.21	0.34
10	A'	544	521	7.05	1.01	0.59	0.74
11	A'	437	418	15.53	1.22	0.67	0.81
12	A"	3201	3062	6.55	51.59	0.75	0.86
13	A"	1558	1490	1.21	14.81	0.75	0.86
14	A"	1443	1381	42.53	12.33	0.75	0.86
15	A"	1220	1167	96.76	4.11	0.75	0.86
16	A"	1009	965	29.91	5.59	0.75	0.86
17	A"	349	334	0.00	0.36	0.75	0.86
18	A"	262	251	0.12	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.329	0.175	0.000
C2	-0.914	1.017	0.000
H3	1.244	0.767	0.000
F4	0.329	-0.642	1.125
F5	0.329	-0.642	-1.125
H6	-1.782	0.357	0.000
H7	-0.941	1.644	0.890
H8	-0.941	1.644	-0.890

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5010	1.0902	1.3906	1.3906	2.1190	2.1359	2.1359
C2	1.5010		2.1725	2.3584	2.3584	1.0901	1.0891	1.0891
H3	1.0902	2.1725		2.0225	2.0225	3.0540	2.5170	2.5170
F4	1.3906	2.3584	2.0225		2.2499	2.5926	2.6257	3.3013
F5	1.3906	2.3584	2.0225	2.2499		2.5926	3.3013	2.6257
H6	2.1190	1.0901	3.0540	2.5926	2.5926		1.7760	1.7760
H7	2.1359	1.0891	2.5170	2.6257	3.3013	1.7760		1.7800
H8	2.1359	1.0891	2.5170	3.3013	2.6257	1.7760	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.697	C1	C2	H7	110.088
C1	C2	H8	110.088	C2	C1	H3	112.993
C2	C1	F4	109.240	C2	C1	F5	109.240
H3	C1	F4	108.627	H3	C1	F5	108.627
F4	C1	F5	107.992	H6	C2	H7	109.170
H6	C2	H8	109.170	H7	C2	H8	109.605

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

using model chemistry: B1B95/3-21G

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	0.374
2	C	-0.688
3	H	0.209
4	F	-0.304
5	F	-0.304
6	H	0.251
7	H	0.232
8	H	0.232

	x	y	z	Total
	-0.321	2.170	0.000	2.194
CHELPG
AIM
ESP

	x	y	z
x	2.999	-0.030	0.000
y	-0.030	3.003	0.000
z	0.000	0.000	3.103

<r²>	72.640
(<r²>)^1/2	8.523

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

using model chemistry: B1B95/3-21G

States and conformations

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