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	hartrees
Energy at 0K	-117.249839
Energy at 298.15K
HF Energy	-116.981946
Nuclear repulsion energy	75.291463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3069	17.28
2	A	3194	2972	13.27
3	A	3167	2947	30.44
4	A	3160	2941	34.96
5	A	3112	2896	13.12
6	A	3097	2882	19.74
7	A	3044	2832	25.75
8	A	1611	1499	4.22
9	A	1606	1495	5.85
10	A	1589	1478	2.42
11	A	1546	1439	0.80
12	A	1502	1398	3.43
13	A	1431	1332	0.64
14	A	1360	1266	0.29
15	A	1237	1151	0.67
16	A	1129	1051	1.67
17	A	1070	995	0.39
18	A	970	902	2.09
19	A	886	825	0.18
20	A	799	743	2.23
21	A	466	434	40.75
22	A	384	358	7.99
23	A	256	238	0.23
24	A	128	119	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.310	-0.299	-0.039
C2	0.077	0.572	0.066
C3	-1.233	-0.255	-0.046
H4	-2.110	0.395	0.032
H5	-1.269	-0.776	-1.006
H6	-1.281	-1.000	0.754
H7	0.073	1.114	1.024
H8	0.096	1.332	-0.724
H9	2.252	0.107	-0.386
H10	1.317	-1.280	0.421

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5127	2.5431	3.4901	2.7953	2.7984	2.1569	2.1448	1.0831	1.0842
C2	1.5127		1.5530	2.1945	2.1859	2.1884	1.1007	1.0958	2.2693	2.2572
C3	2.5431	1.5530		1.0941	1.0935	1.0945	2.1734	2.1778	3.5202	2.7880
H4	3.4901	2.1945	1.0941		1.7768	1.7762	2.5036	2.5133	4.3914	3.8343
H5	2.7953	2.1859	1.0935	1.7768		1.7745	3.0814	2.5273	3.6827	2.9965
H6	2.7984	2.1884	1.0945	1.7762	1.7745		2.5252	3.0851	3.8738	2.6339
H7	2.1569	1.1007	2.1734	2.5036	3.0814	2.5252		1.7610	2.7830	2.7644
H8	2.1448	1.0958	2.1778	2.5133	2.5273	3.0851	1.7610		2.5021	3.1023
H9	1.0831	2.2693	3.5202	4.3914	3.6827	3.8738	2.7830	2.5021		1.8578
H10	1.0842	2.2572	2.7880	3.8343	2.9965	2.6339	2.7644	3.1023	1.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.096	C1	C2	H7	110.243
C1	C2	H8	109.580	C2	C1	H9	121.015
C2	C1	H10	119.824	C2	C3	H4	110.804
C2	C3	H5	110.159	C2	C3	H6	110.299
C3	C2	H7	108.776	C3	C2	H8	109.399
H4	C3	H5	108.629	H4	C3	H6	108.498
H5	C3	H6	108.387	H7	C2	H8	106.590
H9	C1	H10	118.007

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

using model chemistry: CID/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: CID/3-21G*

States and conformations

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