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	hartrees
Energy at 0K	-118.301975
Energy at 298.15K	-118.308365
HF Energy	-118.180470
Nuclear repulsion energy	75.799388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3130	18.36
2	A	3197	3034	16.00
3	A	3159	2998	32.17
4	A	3153	2993	39.67
5	A	3081	2924	32.35
6	A	3079	2923	17.04
7	A	2990	2838	35.94
8	A	1556	1477	3.18
9	A	1549	1470	5.08
10	A	1525	1448	0.79
11	A	1512	1436	0.78
12	A	1456	1382	1.35
13	A	1399	1328	3.20
14	A	1305	1238	0.29
15	A	1206	1144	0.51
16	A	1109	1053	0.06
17	A	1082	1027	1.03
18	A	943	895	1.61
19	A	905	859	0.10
20	A	773	733	1.17
21	A	468	444	41.93
22	A	371	353	4.74
23	A	256	243	0.09
24	A	131	125	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.294	-0.037
C2	0.079	0.556	0.057
C3	-1.224	-0.246	-0.041
H4	-2.098	0.408	0.032
H5	-1.280	-0.782	-0.992
H6	-1.288	-0.985	0.764
H7	0.078	1.116	1.008
H8	0.102	1.323	-0.727
H9	2.255	0.128	-0.327
H10	1.300	-1.302	0.364

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4916	2.5249	3.4706	2.7944	2.7963	2.1387	2.1280	1.0833	1.0843
C2	1.4916		1.5324	2.1813	2.1762	2.1773	1.1036	1.0970	2.2510	2.2446
C3	2.5249	1.5324		1.0936	1.0934	1.0943	2.1561	2.1652	3.5106	2.7662
H4	3.4706	2.1813	1.0936		1.7700	1.7693	2.4876	2.4999	4.3763	3.8185
H5	2.7944	2.1762	1.0934	1.7700		1.7673	3.0734	2.5320	3.7104	2.9609
H6	2.7963	2.1773	1.0943	1.7693	1.7673		2.5177	3.0788	3.8707	2.6387
H7	2.1387	1.1036	2.1561	2.4876	3.0734	2.5177		1.7472	2.7377	2.7845
H8	2.1280	1.0970	2.1652	2.4999	2.5320	3.0788	1.7472		2.4948	3.0848
H9	1.0833	2.2510	3.5106	4.3763	3.7104	3.8707	2.7377	2.4948		1.8528
H10	1.0843	2.2446	2.7662	3.8185	2.9609	2.6387	2.7845	3.0848	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.218	C1	C2	H7	110.101
C1	C2	H8	109.645	C2	C1	H9	121.092
C2	C1	H10	120.420	C2	C3	H4	111.237
C2	C3	H5	110.837	C2	C3	H6	110.873
C3	C2	H7	108.672	C3	C2	H8	109.764
H4	C3	H5	108.060	H4	C3	H6	107.935
H5	C3	H6	107.761	H7	C2	H8	105.121
H9	C1	H10	117.466

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	-0.323
2	C	-0.284
3	C	-0.459
4	H	0.151
5	H	0.156
6	H	0.150
7	H	0.153
8	H	0.152
9	H	0.153
10	H	0.152

	x	y	z
x	5.187	-0.142	-0.180
y	-0.142	4.647	-0.190
z	-0.180	-0.190	3.881

<r²>	59.289
(<r²>)^1/2	7.700

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)