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	hartrees
Energy at 0K	-118.194548
Energy at 298.15K	-118.188635
HF Energy	-117.630396
Nuclear repulsion energy	75.753947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3288	19.39
2	A'	3252	3252	58.67
3	A'	3187	3187	22.13
4	A'	3181	3181	55.13
5	A'	1643	1643	2.40
6	A'	1623	1623	0.22
7	A'	1592	1592	0.50
8	A'	1541	1541	0.34
9	A'	1460	1460	3.53
10	A'	1166	1166	1.93
11	A'	1112	1112	0.98
12	A'	953	953	0.19
13	A'	546	546	35.90
14	A'	351	351	8.99
15	A"	3387	3387	28.77
16	A"	3257	3257	71.08
17	A"	3217	3217	13.43
18	A"	1633	1633	4.14
19	A"	1423	1423	0.29
20	A"	1302	1302	0.56
21	A"	954	954	0.64
22	A"	791	791	1.37
23	A"	269	269	0.00
24	A"	139	139	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.346	-0.087	0.000
C2	0.000	0.582	0.000
C3	1.172	-0.415	0.000
H4	2.127	0.107	0.000
H5	1.140	-1.056	0.879
H6	1.140	-1.056	-0.879
H7	0.085	1.228	-0.873
H8	0.085	1.228	0.873
H9	-1.765	-0.466	0.919
H10	-1.765	-0.466	-0.919

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5032	2.5391	3.4785	2.8093	2.8093	2.1310	2.1310	1.0790	1.0790
C2	1.5032		1.5385	2.1793	2.1807	2.1807	1.0894	1.0894	2.2489	2.2489
C3	2.5391	1.5385		1.0887	1.0884	1.0884	2.1547	2.1547	3.0773	3.0773
H4	3.4785	2.1793	1.0887		1.7607	1.7607	2.4874	2.4874	4.0396	4.0396
H5	2.8093	2.1807	1.0884	1.7607		1.7580	3.0659	2.5162	2.9642	3.4668
H6	2.8093	2.1807	1.0884	1.7607	1.7580		2.5162	3.0659	3.4668	2.9642
H7	2.1310	1.0894	2.1547	2.4874	3.0659	2.5162		1.7455	3.0831	2.5091
H8	2.1310	1.0894	2.1547	2.4874	2.5162	3.0659	1.7455		2.5091	3.0831
H9	1.0790	2.2489	3.0773	4.0396	2.9642	3.4668	3.0831	2.5091		1.8388
H10	1.0790	2.2489	3.0773	4.0396	3.4668	2.9642	2.5091	3.0831	1.8388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.180	C1	C2	H7	109.525
C1	C2	H8	109.525	C2	C1	H9	120.246
C2	C1	H10	120.246	C2	C3	H4	110.942
C2	C3	H5	111.068	C2	C3	H6	111.068
C3	C2	H7	108.958	C3	C2	H8	108.958
H4	C3	H5	107.946	H4	C3	H6	107.946
H5	C3	H6	107.725	H7	C2	H8	106.472
H9	C1	H10	116.888

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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