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	hartrees
Energy at 0K	-118.372830
Energy at 298.15K
HF Energy	-118.213854
Nuclear repulsion energy	75.858357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3268	17.03
2	A	3163	3163	16.93
3	A	3128	3128	33.03
4	A	3123	3123	42.32
5	A	3055	3055	26.92
6	A	3052	3052	22.81
7	A	2966	2966	35.21
8	A	1521	1521	3.91
9	A	1514	1514	6.76
10	A	1486	1486	1.24
11	A	1481	1481	2.11
12	A	1424	1424	2.52
13	A	1374	1374	1.77
14	A	1284	1284	0.17
15	A	1187	1187	0.40
16	A	1098	1098	0.11
17	A	1064	1064	1.05
18	A	931	931	1.48
19	A	894	894	0.12
20	A	763	763	1.00
21	A	478	478	44.98
22	A	371	371	3.59
23	A	254	254	0.07
24	A	127	127	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.294	-0.035
C2	0.079	0.555	0.056
C3	-1.224	-0.245	-0.040
H4	-2.096	0.409	0.030
H5	-1.279	-0.783	-0.989
H6	-1.289	-0.980	0.765
H7	0.081	1.113	1.007
H8	0.104	1.322	-0.726
H9	2.253	0.128	-0.326
H10	1.294	-1.305	0.354

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4903	2.5251	3.4691	2.7938	2.7955	2.1332	2.1260	1.0819	1.0831
C2	1.4903		1.5320	2.1800	2.1742	2.1752	1.1023	1.0955	2.2483	2.2416
C3	2.5251	1.5320		1.0921	1.0922	1.0930	2.1548	2.1652	3.5088	2.7606
H4	3.4691	2.1800	1.0921		1.7682	1.7675	2.4878	2.4988	4.3727	3.8127
H5	2.7938	2.1742	1.0922	1.7682		1.7657	3.0705	2.5321	3.7077	2.9493
H6	2.7955	2.1752	1.0930	1.7675	1.7657		2.5134	3.0763	3.8684	2.6354
H7	2.1332	1.1023	2.1548	2.4878	3.0705	2.5134		1.7454	2.7320	2.7828
H8	2.1260	1.0955	2.1652	2.4988	2.5321	3.0763	1.7454		2.4906	3.0792
H9	1.0819	2.2483	3.5088	4.3727	3.7077	3.8684	2.7320	2.4906		1.8536
H10	1.0831	2.2416	2.7606	3.8127	2.9493	2.6354	2.7828	3.0792	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.326	C1	C2	H7	109.832
C1	C2	H8	109.667	C2	C1	H9	121.050
C2	C1	H10	120.339	C2	C3	H4	111.248
C2	C3	H5	110.778	C2	C3	H6	110.806
C3	C2	H7	108.671	C3	C2	H8	109.867
H4	C3	H5	108.091	H4	C3	H6	107.976
H5	C3	H6	107.810	H7	C2	H8	105.152
H9	C1	H10	117.775

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

using model chemistry: B2PLYP=FULL/6-311G**

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

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

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