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	hartrees
Energy at 0K	-118.384804
Energy at 298.15K
HF Energy	-118.222817
Nuclear repulsion energy	76.044782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3266	12.06
2	A	3161	3161	14.89
3	A	3121	3121	28.58
4	A	3116	3116	33.26
5	A	3047	3047	26.67
6	A	3037	3037	17.84
7	A	2959	2959	27.26
8	A	1520	1520	4.07
9	A	1513	1513	6.80
10	A	1482	1482	3.97
11	A	1481	1481	0.29
12	A	1421	1421	2.05
13	A	1371	1371	2.37
14	A	1278	1278	0.11
15	A	1182	1182	0.21
16	A	1095	1095	0.21
17	A	1059	1059	1.02
18	A	930	930	1.27
19	A	890	890	0.13
20	A	761	761	0.84
21	A	485	485	49.95
22	A	374	374	2.50
23	A	249	249	0.04
24	A	101	101	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.298	-0.294	-0.028
C2	0.080	0.555	0.046
C3	-1.222	-0.243	-0.033
H4	-2.090	0.412	0.023
H5	-1.280	-0.799	-0.969
H6	-1.287	-0.960	0.785
H7	0.086	1.133	0.981
H8	0.107	1.306	-0.749
H9	2.260	0.132	-0.265
H10	1.268	-1.328	0.285

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4862	2.5198	3.4612	2.7898	2.7903	2.1268	2.1210	1.0792	1.0801
C2	1.4862		1.5284	2.1751	2.1701	2.1703	1.0995	1.0935	2.2424	2.2389
C3	2.5198	1.5284		1.0891	1.0895	1.0901	2.1516	2.1617	3.5096	2.7345
H4	3.4612	2.1751	1.0891		1.7624	1.7624	2.4841	2.4943	4.3691	3.7912
H5	2.7898	2.1701	1.0895	1.7624		1.7609	3.0651	2.5295	3.7275	2.8884
H6	2.7903	2.1703	1.0901	1.7624	1.7609		2.5105	3.0705	3.8575	2.6298
H7	2.1268	1.0995	2.1516	2.4841	3.0651	2.5105		1.7384	2.6986	2.8175
H8	2.1210	1.0935	2.1617	2.4943	2.5295	3.0705	1.7384		2.5000	3.0582
H9	1.0792	2.2424	3.5096	4.3691	3.7275	3.8575	2.6986	2.5000		1.8489
H10	1.0801	2.2389	2.7345	3.7912	2.8884	2.6298	2.8175	3.0582	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.399	C1	C2	H7	109.770
C1	C2	H8	109.669	C2	C1	H9	121.050
C2	C1	H10	120.656	C2	C3	H4	111.292
C2	C3	H5	110.862	C2	C3	H6	110.844
C3	C2	H7	108.818	C3	C2	H8	109.959
H4	C3	H5	107.981	H4	C3	H6	107.938
H5	C3	H6	107.782	H7	C2	H8	104.874
H9	C1	H10	117.786

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.461
2	C	-0.098
3	C	-0.485
4	H	0.138
5	H	0.156
6	H	0.154
7	H	0.145
8	H	0.140
9	H	0.153
10	H	0.157

	x	y	z	Total
	-0.202	0.248	0.115	0.340
CHELPG
AIM
ESP

	x	y	z
x	6.483	-0.106	-0.037
y	-0.106	5.694	0.059
z	-0.037	0.059	5.308

<r²>	59.382
(<r²>)^1/2	7.706

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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