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	hartrees
Energy at 0K	-218.329957
Energy at 298.15K	-218.337755
HF Energy	-218.329957
Nuclear repulsion energy	132.123190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3031	27.71
2	A'	3134	3023	42.55
3	A'	3053	2945	25.40
4	A'	3048	2940	9.03
5	A'	1480	1428	6.86
6	A'	1461	1409	6.03
7	A'	1391	1342	20.02
8	A'	1344	1296	8.39
9	A'	1184	1142	11.53
10	A'	1130	1090	56.98
11	A'	944	910	43.17
12	A'	822	793	17.15
13	A'	472	455	2.88
14	A'	352	340	1.26
15	A'	250	241	0.05
16	A"	3140	3029	16.50
17	A"	3127	3016	0.38
18	A"	3044	2936	13.94
19	A"	1453	1402	0.00
20	A"	1451	1400	0.18
21	A"	1395	1346	31.92
22	A"	1350	1303	0.06
23	A"	1166	1125	12.83
24	A"	930	897	0.00
25	A"	919	886	0.81
26	A"	404	390	6.53
27	A"	205	198	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.235	0.000
F2	-0.877	1.047	0.000
H3	1.129	0.938	0.000
C4	0.281	-0.584	1.273
C5	0.281	-0.584	-1.273
H6	1.201	-1.182	1.336
H7	1.201	-1.182	-1.336
H8	0.233	0.070	2.152
H9	0.233	0.070	-2.152
H10	-0.580	-1.267	1.294
H11	-0.580	-1.267	-1.294

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4145	1.1017	1.5139	1.5139	2.1538	2.1538	2.1592	2.1592	2.1615	2.1615
F2	1.4145		2.0092	2.3714	2.3714	3.3276	3.3276	2.6117	2.6117	2.6682	2.6682
H3	1.1017	2.0092		2.1583	2.1583	2.5068	2.5068	2.4876	2.4876	3.0754	3.0754
C4	1.5139	2.3714	2.1583		2.5459	1.0991	2.8303	1.0972	3.4876	1.0987	2.7924
C5	1.5139	2.3714	2.1583	2.5459		2.8303	1.0991	3.4876	1.0972	2.7924	1.0987
H6	2.1538	3.3276	2.5068	1.0991	2.8303		2.6718	1.7806	3.8304	1.7836	3.1777
H7	2.1538	3.3276	2.5068	2.8303	1.0991	2.6718		3.8304	1.7806	3.1777	1.7836
H8	2.1592	2.6117	2.4876	1.0972	3.4876	1.7806	3.8304		4.3047	1.7847	3.7853
H9	2.1592	2.6117	2.4876	3.4876	1.0972	3.8304	1.7806	4.3047		3.7853	1.7847
H10	2.1615	2.6682	3.0754	1.0987	2.7924	1.7836	3.1777	1.7847	3.7853		2.5887
H11	2.1615	2.6682	3.0754	2.7924	1.0987	3.1777	1.7836	3.7853	1.7847	2.5887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.552	C1	C4	H10	110.650
C1	C5	H7	110.016	C1	C5	H9	110.552
C1	C5	H11	110.650	F2	C1	H3	105.294
F2	C1	C4	108.105	F2	C1	C5	108.105
H3	C1	C4	110.212	H3	C1	C5	110.212
C4	C1	C5	114.463	H7	C5	H9	108.330
H7	C5	H11	108.495	H8	C4	H10	108.733
H9	C5	H11	108.733

All results from a given calculation for CH₃CHFCH₃ (2-Fluoropropane)

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.740
2	F	-0.549
3	H	-0.338
4	C	0.403
5	C	0.403
6	H	-0.097
7	H	-0.097
8	H	-0.136
9	H	-0.136
10	H	-0.096
11	H	-0.096

	x	y	z
x	5.842	-0.140	0.000
y	-0.140	5.988	0.000
z	0.000	0.000	6.636

<r²>	86.255
(<r²>)^1/2	9.287

All results from a given calculation for CH3CHFCH3 (2-Fluoropropane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHFCH₃ (2-Fluoropropane)