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	hartrees
Energy at 0K	-117.279659
Energy at 298.15K
HF Energy	-116.981117
Nuclear repulsion energy	74.958520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3095	17.80
2	A	3117	2996	13.64
3	A	3095	2975	30.50
4	A	3088	2968	34.92
5	A	3038	2920	14.26
6	A	3025	2907	19.22
7	A	2962	2847	26.12
8	A	1581	1519	3.59
9	A	1576	1515	5.19
10	A	1557	1496	2.11
11	A	1516	1457	0.68
12	A	1470	1413	2.68
13	A	1398	1343	0.68
14	A	1331	1280	0.27
15	A	1211	1164	0.62
16	A	1105	1062	1.46
17	A	1041	1001	0.37
18	A	949	912	1.92
19	A	865	831	0.17
20	A	781	750	2.13
21	A	462	444	39.60
22	A	376	362	7.31
23	A	251	242	0.23
24	A	121	117	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.314	-0.299	-0.037
C2	0.078	0.574	0.068
C3	-1.238	-0.257	-0.048
H4	-2.120	0.396	0.031
H5	-1.271	-0.778	-1.015
H6	-1.285	-1.008	0.753
H7	0.070	1.116	1.033
H8	0.098	1.341	-0.722
H9	2.255	0.099	-0.415
H10	1.328	-1.279	0.439

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5175	2.5528	3.5042	2.8052	2.8085	2.1672	2.1537	1.0887	1.0898
C2	1.5175		1.5607	2.2051	2.1957	2.1985	1.1068	1.1013	2.2798	2.2658
C3	2.5528	1.5607		1.0995	1.0989	1.0999	2.1831	2.1889	3.5299	2.8043
H4	3.5042	2.2051	1.0995		1.7864	1.7858	2.5138	2.5255	4.4069	3.8540
H5	2.8052	2.1957	1.0989	1.7864		1.7836	3.0954	2.5392	3.6824	3.0197
H6	2.8085	2.1985	1.0999	1.7858	1.7836		2.5357	3.1001	3.8889	2.6455
H7	2.1672	1.1068	2.1831	2.5138	3.0954	2.5357		1.7704	2.8113	2.7694
H8	2.1537	1.1013	2.1889	2.5255	2.5392	3.1001	1.7704		2.5077	3.1185
H9	1.0887	2.2798	3.5299	4.4069	3.6824	3.8889	2.8113	2.5077		1.8678
H10	1.0898	2.2658	2.8043	3.8540	3.0197	2.6455	2.7694	3.1185	1.8678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.044	C1	C2	H7	110.365
C1	C2	H8	109.623	C2	C1	H9	121.157
C2	C1	H10	119.792	C2	C3	H4	110.777
C2	C3	H5	110.081	C2	C3	H6	110.237
C3	C2	H7	108.650	C3	C2	H8	109.411
H4	C3	H5	108.695	H4	C3	H6	108.570
H5	C3	H6	108.421	H7	C2	H8	106.590
H9	C1	H10	118.045

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

using model chemistry: QCISD/3-21G*

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/3-21G*

States and conformations

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