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	hartrees
Energy at 0K	-60.961388
Energy at 298.15K
HF Energy	-60.961388
Nuclear repulsion energy	75.524831

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'	3324	3033	51.88	51.05	0.09	0.17
2	A'	3291	3003	5.17	87.18	0.65	0.79
3	A'	3185	2906	6.87	133.98	0.02	0.03
4	A'	1619	1477	6.46	12.28	0.75	0.86
5	A'	1580	1442	48.75	1.78	0.51	0.68
6	A'	1509	1377	28.54	2.17	0.74	0.85
7	A'	1263	1153	30.04	3.83	0.28	0.44
8	A'	1212	1106	110.70	6.33	0.70	0.82
9	A'	919	838	25.58	10.03	0.14	0.25
10	A'	572	522	14.61	1.33	0.41	0.58
11	A'	468	427	23.21	1.47	0.69	0.81
12	A"	3287	2999	22.51	54.92	0.75	0.86
13	A"	1621	1479	4.36	11.54	0.75	0.86
14	A"	1492	1361	36.23	7.82	0.75	0.86
15	A"	1241	1133	123.58	4.65	0.75	0.86
16	A"	1015	927	117.73	8.99	0.75	0.86
17	A"	394	359	0.01	0.41	0.75	0.86
18	A"	228	208	0.09	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.185	0.000
C2	-0.914	1.047	0.000
H3	1.268	0.712	0.000
F4	0.327	-0.659	1.118
F5	0.327	-0.659	-1.118
H6	-1.794	0.417	0.000
H7	-0.925	1.674	0.883
H8	-0.925	1.674	-0.883

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5112	1.0785	1.4015	1.4015	2.1342	2.1363	2.1363
C2	1.5112		2.2078	2.3882	2.3882	1.0826	1.0832	1.0832
H3	1.0785	2.2078		2.0045	2.0045	3.0767	2.5521	2.5521
F4	1.4015	2.3882	2.0045		2.2368	2.6286	2.6584	3.3194
F5	1.4015	2.3882	2.0045	2.2368		2.6286	3.3194	2.6584
H6	2.1342	1.0826	3.0767	2.6286	2.6286		1.7656	1.7656
H7	2.1363	1.0832	2.5521	2.6584	3.3194	1.7656		1.7665
H8	2.1363	1.0832	2.5521	3.3194	2.6584	1.7656	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.627	C1	C2	H7	109.759
C1	C2	H8	109.759	C2	C1	H3	115.970
C2	C1	F4	110.099	C2	C1	F5	110.099
H3	C1	F4	107.135	H3	C1	F5	107.135
F4	C1	F5	105.879	H6	C2	H7	109.212
H6	C2	H8	109.212	H7	C2	H8	109.255

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

using model chemistry: HF/CEP-121G

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	0.446
2	C	-0.477
3	H	0.141
4	F	-0.320
5	F	-0.320
6	H	0.186
7	H	0.172
8	H	0.172

	x	y	z	Total
	-0.413	3.291	0.000	3.317
CHELPG
AIM
ESP

	x	y	z
x	3.115	-0.009	0.000
y	-0.009	3.290	0.000
z	0.000	0.000	3.427

<r²>	62.677
(<r²>)^1/2	7.917

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

using model chemistry: HF/CEP-121G

States and conformations

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