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	hartrees
Energy at 0K	-274.436751
Energy at 298.15K
HF Energy	-274.436751
Nuclear repulsion energy	127.654135

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'	3491	3116	0.29	25.25	0.75	0.86
2	A'	3312	2956	0.05	39.54	0.02	0.04
3	A'	3138	2800	36.99	42.09	0.36	0.53
4	A'	1665	1486	2.61	15.90	0.75	0.86
5	A'	1538	1372	6.50	3.24	0.72	0.84
6	A'	1454	1297	35.73	6.54	0.72	0.84
7	A'	1195	1067	26.67	2.34	0.39	0.56
8	A'	1143	1020	29.77	5.99	0.68	0.81
9	A'	897	800	1.01	6.43	0.21	0.35
10	A'	541	483	2.51	0.89	0.54	0.70
11	A'	431	385	4.38	1.54	0.67	0.80
12	A"	3487	3112	0.14	27.70	0.75	0.86
13	A"	1667	1488	0.81	13.33	0.75	0.86
14	A"	1462	1304	50.39	5.45	0.75	0.86
15	A"	1242	1108	36.86	4.61	0.75	0.86
16	A"	1021	911	3.50	4.94	0.75	0.86
17	A"	350	312	0.00	0.48	0.75	0.86
18	A"	161	144	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	0.147	0.000
C2	-0.934	1.096	0.000
H3	1.275	0.781	0.000
F4	0.334	-0.678	1.141
F5	0.334	-0.678	-1.141
H6	-1.856	0.495	0.000
H7	-0.919	1.734	0.896
H8	-0.919	1.734	-0.896

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5841	1.1341	1.4077	1.4077	2.2176	2.2122	2.2122
C2	1.5841		2.2315	2.4609	2.4609	1.1003	1.1004	1.1004
H3	1.1341	2.2315		2.0769	2.0769	3.1438	2.5548	2.5548
F4	1.4077	2.4609	2.0769		2.2811	2.7337	2.7296	3.3968
F5	1.4077	2.4609	2.0769	2.2811		2.7337	3.3968	2.7296
H6	2.2176	1.1003	3.1438	2.7337	2.7337		1.7934	1.7934
H7	2.2122	1.1004	2.5548	2.7296	3.3968	1.7934		1.7920
H8	2.2122	1.1004	2.5548	3.3968	2.7296	1.7934	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.101	C1	C2	H7	109.677
C1	C2	H8	109.677	C2	C1	H3	109.239
C2	C1	F4	110.548	C2	C1	F5	110.548
H3	C1	F4	109.118	H3	C1	F5	109.118
F4	C1	F5	108.239	H6	C2	H7	109.167
H6	C2	H8	109.167	H7	C2	H8	109.032

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

using model chemistry: B3LYP/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	0.139
2	C	-0.241
3	H	0.060
4	F	-0.105
5	F	-0.105
6	H	0.084
7	H	0.084
8	H	0.084

	x	y	z	Total
	-0.166	1.117	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	1.772	-0.081	0.000
y	-0.081	1.936	0.000
z	0.000	0.000	2.027

<r²>	75.142
(<r²>)^1/2	8.668

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

using model chemistry: B3LYP/STO-3G

States and conformations

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