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	hartrees
Energy at 0K	-118.326287
Energy at 298.15K
HF Energy	-118.191145
Nuclear repulsion energy	75.873652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3304	17.48
2	A	3197	3197	16.12
3	A	3165	3165	31.29
4	A	3159	3159	38.84
5	A	3084	3084	28.20
6	A	3082	3082	20.79
7	A	2996	2996	35.33
8	A	1544	1544	2.69
9	A	1536	1536	4.56
10	A	1510	1510	0.24
11	A	1505	1505	1.21
12	A	1445	1445	1.05
13	A	1390	1390	3.37
14	A	1297	1297	0.26
15	A	1200	1200	0.46
16	A	1106	1106	0.07
17	A	1075	1075	1.02
18	A	939	939	1.49
19	A	902	902	0.08
20	A	768	768	1.02
21	A	471	471	38.66
22	A	371	371	3.88
23	A	257	257	0.07
24	A	133	133	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.294	-0.037
C2	0.079	0.555	0.056
C3	-1.224	-0.245	-0.040
H4	-2.096	0.408	0.031
H5	-1.280	-0.782	-0.989
H6	-1.288	-0.982	0.764
H7	0.079	1.115	1.006
H8	0.102	1.321	-0.726
H9	2.254	0.129	-0.322
H10	1.298	-1.302	0.360

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4907	2.5241	3.4681	2.7929	2.7947	2.1358	2.1260	1.0816	1.0827
C2	1.4907		1.5314	2.1793	2.1739	2.1748	1.1019	1.0953	2.2484	2.2420
C3	2.5241	1.5314		1.0915	1.0916	1.0924	2.1541	2.1636	3.5085	2.7629
H4	3.4681	2.1793	1.0915		1.7668	1.7662	2.4859	2.4978	4.3724	3.8137
H5	2.7929	2.1739	1.0916	1.7668		1.7640	3.0697	2.5302	3.7095	2.9551
H6	2.7947	2.1748	1.0924	1.7662	1.7640		2.5147	3.0750	3.8670	2.6364
H7	2.1358	1.1019	2.1541	2.4859	3.0697	2.5147		1.7441	2.7314	2.7824
H8	2.1260	1.0953	2.1636	2.4978	2.5302	3.0750	1.7441		2.4925	3.0803
H9	1.0816	2.2484	3.5085	4.3724	3.7095	3.8670	2.7314	2.4925		1.8509
H10	1.0827	2.2420	2.7629	3.8137	2.9551	2.6364	2.7824	3.0803	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.272	C1	C2	H7	110.033
C1	C2	H8	109.647	C2	C1	H9	121.047
C2	C1	H10	120.376	C2	C3	H4	111.275
C2	C3	H5	110.836	C2	C3	H6	110.854
C3	C2	H7	108.684	C3	C2	H8	109.796
H4	C3	H5	108.058	H4	C3	H6	107.937
H5	C3	H6	107.741	H7	C2	H8	105.084
H9	C1	H10	117.565

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

using model chemistry: B2PLYP/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	-0.228
2	C	-0.198
3	C	-0.321
4	H	0.104
5	H	0.111
6	H	0.106
7	H	0.111
8	H	0.108
9	H	0.104
10	H	0.104

	x	y	z	Total
	-0.112	0.172	0.126	0.241
CHELPG
AIM
ESP

	x	y	z
x	5.269	-0.135	-0.175
y	-0.135	4.709	-0.185
z	-0.175	-0.185	3.939

<r²>	59.214
(<r²>)^1/2	7.695

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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