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	hartrees
Energy at 0K	-217.221334
Energy at 298.15K	-217.229421
HF Energy	-217.221334
Nuclear repulsion energy	133.662498

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'	3241	2945	72.39	61.81	0.44	0.61
2	A'	3234	2938	61.00	73.51	0.75	0.86
3	A'	3184	2893	15.50	162.73	0.27	0.43
4	A'	3169	2879	14.00	273.71	0.00	0.00
5	A'	1626	1477	5.20	0.79	0.73	0.84
6	A'	1606	1459	5.16	4.71	0.75	0.86
7	A'	1547	1406	19.05	1.55	0.52	0.68
8	A'	1498	1361	13.18	4.19	0.55	0.71
9	A'	1299	1180	10.52	2.98	0.14	0.24
10	A'	1259	1144	64.34	2.10	0.74	0.85
11	A'	1040	945	64.60	5.44	0.60	0.75
12	A'	875	795	10.63	11.32	0.09	0.17
13	A'	513	466	3.73	0.60	0.07	0.13
14	A'	377	342	0.89	0.26	0.43	0.60
15	A'	275	250	0.14	0.01	0.68	0.81
16	A"	3235	2939	28.21	49.44	0.75	0.86
17	A"	3223	2928	0.29	7.19	0.75	0.86
18	A"	3163	2873	19.10	1.56	0.75	0.86
19	A"	1603	1456	0.01	4.99	0.75	0.86
20	A"	1598	1451	0.03	4.00	0.75	0.86
21	A"	1544	1403	22.91	0.45	0.75	0.86
22	A"	1496	1359	2.63	1.17	0.75	0.86
23	A"	1244	1130	15.11	3.80	0.75	0.86
24	A"	1014	922	0.05	1.53	0.75	0.86
25	A"	1005	913	0.14	0.86	0.75	0.86
26	A"	443	402	7.93	0.70	0.75	0.86
27	A"	229	208	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.243	0.000
F2	-0.853	1.034	0.000
H3	1.117	0.922	0.000
C4	0.273	-0.581	1.269
C5	0.273	-0.581	-1.269
H6	1.174	-1.180	1.327
H7	1.174	-1.180	-1.327
H8	0.233	0.064	2.136
H9	0.233	0.064	-2.136
H10	-0.584	-1.243	1.292
H11	-0.584	-1.243	-1.292

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3767	1.0831	1.5124	1.5124	2.1437	2.1437	2.1442	2.1442	2.1467	2.1467
F2	1.3767		1.9734	2.3422	2.3422	3.2819	3.2819	2.5855	2.5855	2.6314	2.6314
H3	1.0831	1.9734		2.1398	2.1398	2.4861	2.4861	2.4659	2.4659	3.0405	3.0405
C4	1.5124	2.3422	2.1398		2.5373	1.0832	2.8122	1.0818	3.4658	1.0829	2.7798
C5	1.5124	2.3422	2.1398	2.5373		2.8122	1.0832	3.4658	1.0818	2.7798	1.0829
H6	2.1437	3.2819	2.4861	1.0832	2.8122		2.6545	1.7569	3.7985	1.7590	3.1545
H7	2.1437	3.2819	2.4861	2.8122	1.0832	2.6545		3.7985	1.7569	3.1545	1.7590
H8	2.1442	2.5855	2.4659	1.0818	3.4658	1.7569	3.7985		4.2727	1.7573	3.7584
H9	2.1442	2.5855	2.4659	3.4658	1.0818	3.7985	1.7569	4.2727		3.7584	1.7573
H10	2.1467	2.6314	3.0405	1.0829	2.7798	1.7590	3.1545	1.7573	3.7584		2.5832
H11	2.1467	2.6314	3.0405	2.7798	1.0829	3.1545	1.7590	3.7584	1.7573	2.5832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.383	C1	C4	H10	110.520
C1	C5	H7	110.263	C1	C5	H9	110.383
C1	C5	H11	110.520	F2	C1	H3	106.076
F2	C1	C4	108.237	F2	C1	C5	108.237
H3	C1	C4	109.960	H3	C1	C5	109.960
C4	C1	C5	114.034	H7	C5	H9	108.485
H7	C5	H11	108.589	H8	C4	H10	108.541
H9	C5	H11	108.541

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

using model chemistry: HF/aug-cc-pVQZ

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	0.543
2	F	-0.766
3	H	0.347
4	C	-0.856
5	C	-0.856
6	H	0.257
7	H	0.257
8	H	0.287
9	H	0.287
10	H	0.249
11	H	0.249

	x	y	z	Total
	1.603	-1.256	0.000	2.036
CHELPG
AIM
ESP

	x	y	z
x	5.341	-0.077	0.000
y	-0.077	5.448	0.000
z	0.000	0.000	6.027

<r²>	84.885
(<r²>)^1/2	9.213

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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