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	hartrees
Energy at 0K	-118.224980
Energy at 298.15K
HF Energy	-117.678930
Nuclear repulsion energy	75.993749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3271	12.14
2	A	3167	3167	13.46
3	A	3129	3129	29.80
4	A	3124	3124	35.28
5	A	3059	3059	17.80
6	A	3053	3053	23.84
7	A	2989	2989	28.56
8	A	1524	1524	3.03
9	A	1517	1517	5.88
10	A	1494	1494	0.57
11	A	1490	1490	2.43
12	A	1431	1431	1.98
13	A	1380	1380	2.10
14	A	1289	1289	0.12
15	A	1190	1190	0.29
16	A	1104	1104	0.12
17	A	1067	1067	1.18
18	A	933	933	0.93
19	A	898	898	0.09
20	A	765	765	0.59
21	A	474	474	47.62
22	A	371	371	2.94
23	A	252	252	0.02
24	A	121	121	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	-0.296	-0.030
C2	0.077	0.560	0.047
C3	-1.219	-0.245	-0.034
H4	-2.092	0.405	0.025
H5	-1.271	-0.799	-0.972
H6	-1.278	-0.966	0.783
H7	0.083	1.133	0.985
H8	0.103	1.308	-0.749
H9	2.261	0.130	-0.267
H10	1.265	-1.325	0.298

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4920	2.5165	3.4614	2.7816	2.7818	2.1320	2.1252	1.0801	1.0811
C2	1.4920		1.5281	2.1753	2.1691	2.1689	1.0987	1.0935	2.2478	2.2421
C3	2.5165	1.5281		1.0901	1.0906	1.0912	2.1523	2.1613	3.5079	2.7287
H4	3.4614	2.1753	1.0901		1.7655	1.7654	2.4867	2.4970	4.3718	3.7864
H5	2.7816	2.1691	1.0906	1.7655		1.7634	3.0654	2.5253	3.7199	2.8847
H6	2.7818	2.1689	1.0912	1.7654	1.7634		2.5091	3.0700	3.8503	2.6129
H7	2.1320	1.0987	2.1523	2.4867	3.0654	2.5091		1.7434	2.7051	2.8128
H8	2.1252	1.0935	2.1613	2.4970	2.5253	3.0700	1.7434		2.5058	3.0631
H9	1.0801	2.2478	3.5079	4.3718	3.7199	3.8503	2.7051	2.5058		1.8520
H10	1.0811	2.2421	2.7287	3.7864	2.8847	2.6129	2.8128	3.0631	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.862	C1	C2	H7	109.832
C1	C2	H8	109.598	C2	C1	H9	120.997
C2	C1	H10	120.394	C2	C3	H4	111.267
C2	C3	H5	110.746	C2	C3	H6	110.695
C3	C2	H7	108.948	C3	C2	H8	109.958
H4	C3	H5	108.107	H4	C3	H6	108.056
H5	C3	H6	107.843	H7	C2	H8	105.370
H9	C1	H10	117.949

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

using model chemistry: QCISD/Def2TZVPP

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/Def2TZVPP

States and conformations

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