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	hartrees
Energy at 0K	-116.819286
Energy at 298.15K
HF Energy	-116.771018
Nuclear repulsion energy	74.794663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3596	1.80
2	A	3529	3529	2.75
3	A	3528	3528	2.68
4	A	3452	3452	2.70
5	A	3426	3426	1.98
6	A	3354	3354	2.98
7	A	3335	3335	3.41
8	A	1722	1722	2.17
9	A	1715	1715	2.25
10	A	1691	1691	0.19
11	A	1626	1626	4.08
12	A	1602	1602	0.43
13	A	1520	1520	5.52
14	A	1411	1411	0.16
15	A	1291	1291	0.73
16	A	1181	1181	0.18
17	A	1176	1176	1.02
18	A	1011	1011	2.21
19	A	968	968	0.32
20	A	833	833	2.20
21	A	491	491	14.55
22	A	381	381	2.17
23	A	236	236	0.07
24	A	150	150	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.319	-0.308	-0.064
C2	0.077	0.566	0.065
C3	-1.244	-0.252	-0.043
H4	-2.117	0.410	0.055
H5	-1.306	-0.765	-1.014
H6	-1.295	-1.011	0.751
H7	0.085	1.099	1.037
H8	0.092	1.345	-0.718
H9	2.281	0.157	-0.307
H10	1.347	-1.277	0.445

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5243	2.5644	3.5127	2.8287	2.8272	2.1717	2.1601	1.0950	1.0950
C2	1.5243		1.5581	2.1999	2.2017	2.2004	1.1088	1.1041	2.2721	2.2703
C3	2.5644	1.5581		1.0999	1.0997	1.0999	2.1815	2.1887	3.5586	2.8292
H4	3.5127	2.1999	1.0999		1.7834	1.7840	2.5077	2.5197	4.4201	3.8730
H5	2.8287	2.2017	1.0997	1.7834		1.7822	3.1007	2.5478	3.7696	3.0705
H6	2.8272	2.2004	1.0999	1.7840	1.7822		2.5374	3.1035	3.9075	2.6727
H7	2.1717	1.1088	2.1815	2.5077	3.1007	2.5374		1.7721	2.7421	2.7548
H8	2.1601	1.1041	2.1887	2.5197	2.5478	3.1035	1.7721		2.5246	3.1308
H9	1.0950	2.2721	3.5586	4.4201	3.7696	3.9075	2.7421	2.5246		1.8687
H10	1.0950	2.2703	2.8292	3.8730	3.0705	2.6727	2.7548	3.1308	1.8687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.595	C1	C2	H7	110.130
C1	C2	H8	109.496	C2	C1	H9	119.423
C2	C1	H10	119.255	C2	C3	H4	110.530
C2	C3	H5	110.684	C2	C3	H6	110.573
C3	C2	H7	108.591	C3	C2	H8	109.418
H4	C3	H5	108.345	H4	C3	H6	108.385
H5	C3	H6	108.241	H7	C2	H8	106.417
H9	C1	H10	117.140

All results from a given calculation for C₃H₇ (n-Propyl radical)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C3H7 (n-Propyl radical)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

All results from a given calculation for C₃H₇ (n-Propyl radical)