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	hartrees
Energy at 0K	-274.090971
Energy at 298.15K
HF Energy	-274.041618
Nuclear repulsion energy	128.116932

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'	3540	3540	0.22	24.29	0.75	0.86
2	A'	3357	3357	0.02	37.34	0.02	0.05
3	A'	3230	3230	29.85	39.26	0.36	0.53
4	A'	1690	1690	2.03	15.88	0.75	0.86
5	A'	1569	1569	6.69	3.14	0.73	0.85
6	A'	1488	1488	35.45	5.94	0.72	0.84
7	A'	1221	1221	24.67	3.05	0.51	0.68
8	A'	1180	1180	24.81	6.02	0.64	0.78
9	A'	920	920	0.53	6.26	0.21	0.34
10	A'	548	548	3.36	0.85	0.54	0.70
11	A'	440	440	5.30	1.50	0.68	0.81
12	A"	3537	3537	0.09	26.49	0.75	0.86
13	A"	1694	1694	0.49	13.20	0.75	0.86
14	A"	1496	1496	49.41	5.27	0.75	0.86
15	A"	1279	1279	26.97	4.96	0.75	0.86
16	A"	1048	1048	1.88	5.14	0.75	0.86
17	A"	357	357	0.00	0.46	0.75	0.86
18	A"	164	164	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.333	0.148	0.000
C2	-0.931	1.092	0.000
H3	1.272	0.776	0.000
F4	0.333	-0.676	1.135
F5	0.333	-0.676	-1.135
H6	-1.850	0.490	0.000
H7	-0.917	1.730	0.895
H8	-0.917	1.730	-0.895

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5778	1.1297	1.4025	1.4025	2.2102	2.2062	2.2062
C2	1.5778		2.2255	2.4521	2.4521	1.0993	1.0993	1.0993
H3	1.1297	2.2255		2.0684	2.0684	3.1356	2.5504	2.5504
F4	1.4025	2.4521	2.0684		2.2697	2.7232	2.7220	3.3873
F5	1.4025	2.4521	2.0684	2.2697		2.7232	3.3873	2.7220
H6	2.2102	1.0993	3.1356	2.7232	2.7232		1.7917	1.7917
H7	2.2062	1.0993	2.5504	2.7220	3.3873	1.7917		1.7909
H8	2.2062	1.0993	2.5504	3.3873	2.7220	1.7917	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.013	C1	C2	H7	109.703
C1	C2	H8	109.703	C2	C1	H3	109.457
C2	C1	F4	110.589	C2	C1	F5	110.589
H3	C1	F4	109.068	H3	C1	F5	109.068
F4	C1	F5	108.032	H6	C2	H7	109.159
H6	C2	H8	109.159	H7	C2	H8	109.085

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	0.166
2	C	-0.224
3	H	0.056
4	F	-0.117
5	F	-0.117
6	H	0.079
7	H	0.078
8	H	0.078

	x	y	z	Total
	-0.170	1.184	0.000	1.196
CHELPG
AIM
ESP

	x	y	z
x	1.725	-0.064	0.000
y	-0.064	1.888	0.000
z	0.000	0.000	1.982

<r²>	74.756
(<r²>)^1/2	8.646

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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