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	hartrees
Energy at 0K	-118.439121
Energy at 298.15K
HF Energy	-118.439121
Nuclear repulsion energy	75.452925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3162	16.36
2	A	3065	3065	17.25
3	A	3019	3019	31.63
4	A	3015	3015	38.02
5	A	2959	2959	30.67
6	A	2928	2928	22.78
7	A	2831	2831	33.27
8	A	1470	1470	3.62
9	A	1463	1463	5.93
10	A	1433	1433	1.58
11	A	1427	1427	2.28
12	A	1374	1374	1.18
13	A	1323	1323	2.96
14	A	1231	1231	0.14
15	A	1142	1142	0.24
16	A	1051	1051	0.19
17	A	1021	1021	1.09
18	A	902	902	1.28
19	A	853	853	0.15
20	A	737	737	1.00
21	A	493	493	48.47
22	A	365	365	2.01
23	A	233	233	0.03
24	A	99	99	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.311	-0.294	-0.027
C2	0.084	0.551	0.049
C3	-1.236	-0.243	-0.036
H4	-2.105	0.425	0.024
H5	-1.300	-0.797	-0.981
H6	-1.311	-0.969	0.783
H7	0.084	1.133	0.995
H8	0.112	1.318	-0.743
H9	2.273	0.135	-0.295
H10	1.294	-1.332	0.302

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4919	2.5470	3.4905	2.8246	2.8260	2.1411	2.1330	1.0873	1.0881
C2	1.4919		1.5426	2.1924	2.1895	2.1907	1.1100	1.1023	2.2541	2.2528
C3	2.5470	1.5426		1.0972	1.0974	1.0980	2.1669	2.1797	3.5382	2.7754
H4	3.4905	2.1924	1.0972		1.7748	1.7747	2.4965	2.5097	4.3983	3.8361
H5	2.8246	2.1895	1.0974	1.7748		1.7732	3.0888	2.5539	3.7553	2.9433
H6	2.8260	2.1907	1.0980	1.7747	1.7732		2.5316	3.0962	3.9023	2.6746
H7	2.1411	1.1100	2.1669	2.4965	3.0888	2.5316		1.7473	2.7291	2.8316
H8	2.1330	1.1023	2.1797	2.5097	2.5539	3.0962	1.7473		2.5034	3.0839
H9	1.0873	2.2541	3.5382	4.3983	3.7553	3.9023	2.7291	2.5034		1.8616
H10	1.0881	2.2528	2.7754	3.8361	2.9433	2.6746	2.8316	3.0839	1.8616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.133	C1	C2	H7	109.881
C1	C2	H8	109.704	C2	C1	H9	121.050
C2	C1	H10	120.860	C2	C3	H4	111.185
C2	C3	H5	110.937	C2	C3	H6	110.995
C3	C2	H7	108.442	C3	C2	H8	109.880
H4	C3	H5	107.947	H4	C3	H6	107.889
H5	C3	H6	107.740	H7	C2	H8	104.340
H9	C1	H10	117.680

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

using model chemistry: BLYP/Def2TZVPP

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	-0.279
2	C	-0.047
3	C	-0.233
4	H	0.077
5	H	0.078
6	H	0.074
7	H	0.065
8	H	0.061
9	H	0.105
10	H	0.101

	x	y	z	Total
	-0.218	0.257	0.110	0.354
CHELPG
AIM
ESP

	x	y	z
x	6.775	-0.185	-0.094
y	-0.185	5.859	-0.003
z	-0.094	-0.003	5.211

<r²>	60.324
(<r²>)^1/2	7.767

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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