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	hartrees
Energy at 0K	-118.102797
Energy at 298.15K
HF Energy	-117.640608
Nuclear repulsion energy	75.267992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3134	14.53
2	A	3159	3031	14.67
3	A	3142	3014	30.45
4	A	3136	3008	38.63
5	A	3070	2945	21.11
6	A	3055	2931	27.03
7	A	2988	2867	36.31
8	A	1504	1443	2.39
9	A	1496	1435	4.76
10	A	1475	1415	0.01
11	A	1470	1410	1.51
12	A	1420	1362	1.01
13	A	1369	1313	3.34
14	A	1278	1226	0.17
15	A	1182	1134	0.34
16	A	1108	1063	0.05
17	A	1061	1018	1.08
18	A	927	889	0.80
19	A	896	860	0.11
20	A	759	728	0.58
21	A	464	445	35.06
22	A	367	352	3.17
23	A	262	252	0.10
24	A	141	135	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	-0.298	-0.041
C2	0.076	0.561	0.056
C3	-1.228	-0.247	-0.040
H4	-2.113	0.407	0.052
H5	-1.291	-0.779	-1.007
H6	-1.279	-1.004	0.766
H7	0.082	1.122	1.018
H8	0.099	1.336	-0.736
H9	2.277	0.140	-0.301
H10	1.299	-1.319	0.360

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5035	2.5345	3.4925	2.8121	2.7989	2.1535	2.1467	1.0963	1.0976
C2	1.5035		1.5366	2.1942	2.1889	2.1880	1.1140	1.1081	2.2697	2.2634
C3	2.5345	1.5366		1.1049	1.1054	1.1062	2.1699	2.1796	3.5360	2.7733
H4	3.4925	2.1942	1.1049		1.7903	1.7877	2.5022	2.5251	4.4127	3.8361
H5	2.8121	2.1889	1.1054	1.7903		1.7869	3.0980	2.5450	3.7513	2.9771
H6	2.7989	2.1880	1.1062	1.7877	1.7869		2.5367	3.1028	3.8851	2.6285
H7	2.1535	1.1140	2.1699	2.5022	3.0980	2.5367		1.7668	2.7433	2.8064
H8	2.1467	1.1081	2.1796	2.5251	2.5450	3.1028	1.7668		2.5229	3.1128
H9	1.0963	2.2697	3.5360	4.4127	3.7513	3.8851	2.7433	2.5229		1.8771
H10	1.0976	2.2634	2.7733	3.8361	2.9771	2.6285	2.8064	3.1128	1.8771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.953	C1	C2	H7	109.827
C1	C2	H8	109.639	C2	C1	H9	120.825
C2	C1	H10	120.147	C2	C3	H4	111.285
C2	C3	H5	110.834	C2	C3	H6	110.716
C3	C2	H7	108.858	C3	C2	H8	109.946
H4	C3	H5	108.183	H4	C3	H6	107.901
H5	C3	H6	107.788	H7	C2	H8	105.334
H9	C1	H10	117.658

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

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

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