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	hartrees
Energy at 0K	-118.400838
Energy at 298.15K
HF Energy	-118.400838
Nuclear repulsion energy	75.927955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3118	15.61
2	A	3176	3018	14.57
3	A	3154	2997	25.77
4	A	3144	2988	33.46
5	A	3076	2923	22.08
6	A	3066	2914	20.33
7	A	2992	2843	31.55
8	A	1522	1446	2.88
9	A	1513	1438	5.88
10	A	1489	1415	0.45
11	A	1479	1406	1.64
12	A	1423	1352	2.24
13	A	1366	1298	2.41
14	A	1276	1213	0.28
15	A	1183	1124	0.44
16	A	1108	1053	0.14
17	A	1056	1004	0.62
18	A	929	883	1.52
19	A	898	853	0.24
20	A	750	713	1.27
21	A	452	430	35.75
22	A	367	349	4.68
23	A	239	228	0.12
24	A	189	180	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.294	-0.297	-0.040
C2	0.078	0.560	0.056
C3	-1.218	-0.246	-0.040
H4	-2.097	0.400	0.033
H5	-1.268	-0.784	-0.990
H6	-1.274	-0.985	0.765
H7	0.080	1.120	1.007
H8	0.102	1.325	-0.729
H9	2.254	0.124	-0.310
H10	1.282	-1.302	0.368

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4900	2.5123	3.4622	2.7750	2.7777	2.1392	2.1277	1.0828	1.0844
C2	1.4900		1.5294	2.1813	2.1711	2.1720	1.1030	1.0970	2.2487	2.2384
C3	2.5123	1.5294		1.0929	1.0934	1.0943	2.1552	2.1642	3.5021	2.7444
H4	3.4622	2.1813	1.0929		1.7710	1.7694	2.4910	2.5039	4.3730	3.7979
H5	2.7750	2.1711	1.0934	1.7710		1.7667	3.0706	2.5282	3.6999	2.9346
H6	2.7777	2.1720	1.0943	1.7694	1.7667		2.5143	3.0759	3.8515	2.6062
H7	2.1392	1.1030	2.1552	2.4910	3.0706	2.5143		1.7480	2.7297	2.7779
H8	2.1277	1.0970	2.1642	2.5039	2.5282	3.0759	1.7480		2.5000	3.0816
H9	1.0828	2.2487	3.5021	4.3730	3.6999	3.8515	2.7297	2.5000		1.8542
H10	1.0844	2.2384	2.7444	3.7979	2.9346	2.6062	2.7779	3.0816	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.616	C1	C2	H7	110.280
C1	C2	H8	109.733	C2	C1	H9	121.041
C2	C1	H10	119.973	C2	C3	H4	111.491
C2	C3	H5	110.639	C2	C3	H6	110.661
C3	C2	H7	108.831	C3	C2	H8	109.888
H4	C3	H5	108.207	H4	C3	H6	107.992
H5	C3	H6	107.716	H7	C2	H8	105.229
H9	C1	H10	117.643

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

using model chemistry: M06-2X/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	-0.243
2	C	-0.241
3	C	-0.363
4	H	0.120
5	H	0.125
6	H	0.120
7	H	0.125
8	H	0.124
9	H	0.118
10	H	0.116

	x	y	z	Total
	-0.088	0.166	0.135	0.232
CHELPG
AIM
ESP

	x	y	z
x	5.357	-0.133	-0.184
y	-0.133	4.803	-0.206
z	-0.184	-0.206	4.031

<r²>	58.971
(<r²>)^1/2	7.679

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

using model chemistry: M06-2X/6-31G**

States and conformations

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