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	hartrees
Energy at 0K	-118.000501
Energy at 298.15K
HF Energy	-117.626835
Nuclear repulsion energy	75.891927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3339	3339
2	A	3230	3230
3	A	3201	3201
4	A	3195	3195
5	A	3125	3125
6	A	3107	3107
7	A	3046	3046
8	A	1570	1570
9	A	1564	1564
10	A	1545	1545
11	A	1530	1530
12	A	1470	1470
13	A	1413	1413
14	A	1321	1321
15	A	1223	1223
16	A	1131	1131
17	A	1098	1098
18	A	954	954
19	A	922	922
20	A	783	783
21	A	473	473
22	A	376	376
23	A	265	265
24	A	143	143

Atom	x (Å)	y (Å)	z (Å)
C1	1.296	-0.295	-0.040
C2	0.076	0.558	0.059
C3	-1.220	-0.247	-0.042
H4	-2.096	0.403	0.034
H5	-1.271	-0.778	-0.996
H6	-1.279	-0.989	0.760
H7	0.079	1.113	1.012
H8	0.099	1.324	-0.725
H9	2.251	0.125	-0.333
H10	1.299	-1.293	0.381

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4918	2.5166	3.4643	2.7815	2.7843	2.1379	2.1268	1.0829	1.0838
C2	1.4918		1.5292	2.1783	2.1710	2.1727	1.1021	1.0965	2.2511	2.2420
C3	2.5166	1.5292		1.0936	1.0932	1.0941	2.1551	2.1618	3.5023	2.7603
H4	3.4643	2.1783	1.0936		1.7710	1.7699	2.4880	2.4988	4.3710	3.8113
H5	2.7815	2.1710	1.0932	1.7710		1.7686	3.0702	2.5232	3.6952	2.9610
H6	2.7843	2.1727	1.0941	1.7699	1.7686		2.5147	3.0745	3.8588	2.6232
H7	2.1379	1.1021	2.1551	2.4880	3.0702	2.5147		1.7497	2.7386	2.7707
H8	2.1268	1.0965	2.1618	2.4988	2.5232	3.0745	1.7497		2.4939	3.0846
H9	1.0829	2.2511	3.5023	4.3710	3.6952	3.8588	2.7386	2.4939		1.8513
H10	1.0838	2.2420	2.7603	3.8113	2.9610	2.6232	2.7707	3.0846	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.817	C1	C2	H7	110.103
C1	C2	H8	109.562	C2	C1	H9	121.112
C2	C1	H10	120.199	C2	C3	H4	111.226
C2	C3	H5	110.664	C2	C3	H6	110.744
C3	C2	H7	108.895	C3	C2	H8	109.741
H4	C3	H5	108.164	H4	C3	H6	108.000
H5	C3	H6	107.919	H7	C2	H8	105.459
H9	C1	H10	117.402

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

using model chemistry: ROMP2/6-31G*

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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Number	Element	Mulliken
1	C	-0.351
2	C	-0.312
3	C	-0.477
4	H	0.160
5	H	0.162
6	H	0.156
7	H	0.160
8	H	0.163
9	H	0.171
10	H	0.167

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	59.255
(<r²>)^1/2	7.698

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

using model chemistry: ROMP2/6-31G*

States and conformations

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