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	hartrees
Energy at 0K	-62.035310
Energy at 298.15K
HF Energy	-62.035310
Nuclear repulsion energy	74.041715

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'	3173	3073	47.68	30.49	0.56	0.72
2	A'	3139	3040	28.63	122.74	0.34	0.51
3	A'	3069	2972	6.25	151.34	0.02	0.03
4	A'	1490	1443	7.45	13.79	0.75	0.86
5	A'	1441	1395	44.00	3.50	0.46	0.63
6	A'	1363	1320	25.09	3.87	0.64	0.78
7	A'	1160	1124	31.18	4.57	0.43	0.60
8	A'	1094	1059	88.70	5.53	0.57	0.73
9	A'	844	818	14.41	10.42	0.15	0.27
10	A'	519	503	9.98	2.28	0.45	0.63
11	A'	420	407	16.81	1.98	0.72	0.84
12	A"	3161	3061	27.93	61.67	0.75	0.86
13	A"	1493	1446	6.21	12.91	0.75	0.86
14	A"	1353	1310	22.90	6.37	0.75	0.86
15	A"	1121	1086	103.61	7.69	0.75	0.86
16	A"	895	867	95.97	7.98	0.75	0.86
17	A"	358	347	0.17	0.84	0.75	0.86
18	A"	221	214	0.10	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.331	0.193	0.000
C2	-0.926	1.060	0.000
H3	1.296	0.724	0.000
F4	0.331	-0.669	1.148
F5	0.331	-0.669	-1.148
H6	-1.817	0.414	0.000
H7	-0.940	1.698	0.899
H8	-0.940	1.698	-0.899

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.5273	1.1011	1.4359	1.4359	2.1600	2.1656	2.1656
C2	1.5273		2.2469	2.4269	2.4269	1.1012	1.1024	1.1024
H3	1.1011	2.2469		2.0468	2.0468	3.1286	2.5991	2.5991
F4	1.4359	2.4269	2.0468		2.2965	2.6662	2.6988	3.3781
F5	1.4359	2.4269	2.0468	2.2965		2.6662	3.3781	2.6988
H6	2.1600	1.1012	3.1286	2.6662	2.6662		1.7965	1.7965
H7	2.1656	1.1024	2.5991	2.6988	3.3781	1.7965		1.7976
H8	2.1656	1.1024	2.5991	3.3781	2.6988	1.7965	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.455	C1	C2	H7	109.828
C1	C2	H8	109.828	C2	C1	H3	116.560
C2	C1	F4	109.938	C2	C1	F5	109.938
H3	C1	F4	106.831	H3	C1	F5	106.831
F4	C1	F5	106.201	H6	C2	H7	109.234
H6	C2	H8	109.234	H7	C2	H8	109.245

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

using model chemistry: B3LYP/CEP-31G

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	0.013
2	C	-0.297
3	H	0.202
4	F	-0.208
5	F	-0.208
6	H	0.179
7	H	0.160
8	H	0.160

	x	y	z	Total
	-0.467	3.140	0.000	3.175
CHELPG
AIM
ESP

	x	y	z
x	3.158	-0.220	0.000
y	-0.220	3.319	0.000
z	0.000	0.000	3.465

<r²>	64.272
(<r²>)^1/2	8.017

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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