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	hartrees
Energy at 0K	-118.234735
Energy at 298.15K
HF Energy	-117.672869
Nuclear repulsion energy	76.318715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	3133	7.77
2	A	3209	3025	12.64
3	A	3176	2994	21.27
4	A	3171	2989	24.76
5	A	3094	2917	14.29
6	A	3084	2907	20.79
7	A	3023	2850	22.28
8	A	1529	1441	4.11
9	A	1522	1435	7.37
10	A	1492	1406	0.04
11	A	1491	1406	4.57
12	A	1423	1341	2.90
13	A	1377	1298	1.61
14	A	1286	1213	0.11
15	A	1190	1122	0.21
16	A	1119	1054	0.23
17	A	1065	1004	0.94
18	A	938	884	1.45
19	A	906	854	0.19
20	A	766	722	0.84
21	A	471	444	50.49
22	A	374	353	3.33
23	A	262	247	0.05
24	A	105	99	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.289	-0.295	-0.030
C2	0.078	0.557	0.045
C3	-1.213	-0.243	-0.032
H4	-2.085	0.403	0.024
H5	-1.266	-0.799	-0.966
H6	-1.271	-0.959	0.785
H7	0.086	1.133	0.978
H8	0.103	1.304	-0.751
H9	2.255	0.128	-0.249
H10	1.251	-1.326	0.283

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4830	2.5026	3.4463	2.7673	2.7678	2.1224	2.1173	1.0770	1.0780
C2	1.4830		1.5209	2.1688	2.1604	2.1605	1.0964	1.0913	2.2384	2.2313
C3	2.5026	1.5209		1.0872	1.0877	1.0883	2.1450	2.1542	3.4945	2.7094
H4	3.4463	2.1688	1.0872		1.7600	1.7598	2.4808	2.4901	4.3576	3.7663
H5	2.7673	2.1604	1.0877	1.7600		1.7584	3.0558	2.5182	3.7108	2.8583
H6	2.7678	2.1605	1.0883	1.7598	1.7584		2.5010	3.0607	3.8322	2.5974
H7	2.1224	1.0964	2.1450	2.4808	3.0558	2.5010		1.7372	2.6874	2.8085
H8	2.1173	1.0913	2.1542	2.4901	2.5182	3.0607	1.7372		2.5032	3.0498
H9	1.0770	2.2384	3.4945	4.3576	3.7108	3.8322	2.6874	2.5032		1.8455
H10	1.0780	2.2313	2.7094	3.7663	2.8583	2.5974	2.8085	3.0498	1.8455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.830	C1	C2	H7	109.828
C1	C2	H8	109.732	C2	C1	H9	121.125
C2	C1	H10	120.388	C2	C3	H4	111.433
C2	C3	H5	110.727	C2	C3	H6	110.702
C3	C2	H7	109.001	C3	C2	H8	110.022
H4	C3	H5	108.039	H4	C3	H6	107.981
H5	C3	H6	107.823	H7	C2	H8	105.140
H9	C1	H10	117.822

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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