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	hartrees
Energy at 0K	-118.334509
Energy at 298.15K
HF Energy	-118.334509
Nuclear repulsion energy	75.700441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3134	13.03
2	A	3072	3037	16.14
3	A	3037	3003	25.58
4	A	3030	2996	28.84
5	A	2964	2931	27.54
6	A	2928	2895	19.77
7	A	2854	2822	28.33
8	A	1451	1434	3.96
9	A	1443	1427	7.21
10	A	1414	1398	2.74
11	A	1403	1387	3.59
12	A	1354	1339	2.71
13	A	1310	1295	2.36
14	A	1218	1205	0.08
15	A	1133	1120	0.10
16	A	1072	1060	0.36
17	A	1008	997	0.93
18	A	897	887	1.63
19	A	861	852	0.18
20	A	729	720	0.89
21	A	483	478	51.16
22	A	362	358	1.49
23	A	234	232	0.04
24	A	81	81	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	-0.295	-0.022
C2	0.083	0.550	0.036
C3	-1.227	-0.240	-0.027
H4	-2.100	0.426	0.019
H5	-1.292	-0.818	-0.960
H6	-1.299	-0.949	0.810
H7	0.090	1.159	0.966
H8	0.111	1.301	-0.775
H9	2.281	0.144	-0.209
H10	1.259	-1.356	0.224

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4848	2.5298	3.4776	2.8074	2.8085	2.1350	2.1290	1.0894	1.0901
C2	1.4848		1.5312	2.1862	2.1804	2.1813	1.1111	1.1052	2.2492	2.2482
C3	2.5298	1.5312		1.0986	1.0992	1.0997	2.1629	2.1730	3.5341	2.7370
H4	3.4776	2.1862	1.0986		1.7770	1.7768	2.4961	2.5063	4.3961	3.8081
H5	2.8074	2.1804	1.0992	1.7770		1.7751	3.0865	2.5474	3.7757	2.8634
H6	2.8085	2.1813	1.0997	1.7768	1.7751		2.5296	3.0922	3.8802	2.6565
H7	2.1350	1.1111	2.1629	2.4961	3.0865	2.5296		1.7466	2.6856	2.8712
H8	2.1290	1.1052	2.1730	2.5063	2.5474	3.0922	1.7466		2.5238	3.0620
H9	1.0894	2.2492	3.5341	4.3961	3.7757	3.8802	2.6856	2.5238		1.8663
H10	1.0901	2.2482	2.7370	3.8081	2.8634	2.6565	2.8712	3.0620	1.8663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.015	C1	C2	H7	109.823
C1	C2	H8	109.701	C2	C1	H9	121.024
C2	C1	H10	120.881	C2	C3	H4	111.410
C2	C3	H5	110.910	C2	C3	H6	110.948
C3	C2	H7	108.845	C3	C2	H8	109.970
H4	C3	H5	107.903	H4	C3	H6	107.853
H5	C3	H6	107.659	H7	C2	H8	104.008
H9	C1	H10	117.797

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.861
2	C	-0.032
3	C	-0.622
4	H	0.185
5	H	0.203
6	H	0.191
7	H	0.174
8	H	0.170
9	H	0.255
10	H	0.338

	x	y	z	Total
	-0.250	0.282	0.097	0.389
CHELPG
AIM
ESP

	x	y	z
x	7.175	-0.180	-0.047
y	-0.180	6.294	0.084
z	-0.047	0.084	5.785

<r²>	59.830
(<r²>)^1/2	7.735

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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