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	hartrees
Energy at 0K	-118.245926
Energy at 298.15K
HF Energy	-117.676649
Nuclear repulsion energy	76.406038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3300	8.00
2	A	3216	3216	12.38
3	A	3160	3160	21.11
4	A	3156	3156	25.51
5	A	3086	3086	17.31
6	A	3083	3083	18.21
7	A	3020	3020	22.85
8	A	1530	1530	3.47
9	A	1524	1524	6.91
10	A	1499	1499	0.97
11	A	1491	1491	3.36
12	A	1420	1420	2.78
13	A	1378	1378	1.78
14	A	1293	1293	0.12
15	A	1194	1194	0.21
16	A	1117	1117	0.22
17	A	1069	1069	1.04
18	A	938	938	1.31
19	A	905	905	0.17
20	A	765	765	0.84
21	A	489	489	50.08
22	A	375	375	2.57
23	A	253	253	0.03
24	A	124	124	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.288	-0.294	-0.030
C2	0.078	0.557	0.047
C3	-1.211	-0.244	-0.034
H4	-2.082	0.405	0.025
H5	-1.262	-0.795	-0.969
H6	-1.269	-0.961	0.782
H7	0.083	1.131	0.980
H8	0.102	1.301	-0.750
H9	2.250	0.128	-0.260
H10	1.250	-1.320	0.291

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4810	2.4999	3.4419	2.7633	2.7639	2.1215	2.1143	1.0750	1.0759
C2	1.4810		1.5196	2.1652	2.1574	2.1580	1.0955	1.0905	2.2346	2.2264
C3	2.4999	1.5196		1.0869	1.0871	1.0878	2.1423	2.1501	3.4882	2.7065
H4	3.4419	2.1652	1.0869		1.7606	1.7608	2.4746	2.4840	4.3496	3.7617
H5	2.7633	2.1574	1.0871	1.7606		1.7591	3.0519	2.5102	3.6995	2.8591
H6	2.7639	2.1580	1.0878	1.7608	1.7591		2.4977	3.0562	3.8272	2.5914
H7	2.1215	1.0955	2.1423	2.4746	3.0519	2.4977		1.7381	2.6902	2.8009
H8	2.1143	1.0905	2.1501	2.4840	2.5102	3.0562	1.7381		2.4961	3.0453
H9	1.0750	2.2346	3.4882	4.3496	3.6995	3.8272	2.6902	2.4961		1.8436
H10	1.0759	2.2264	2.7065	3.7617	2.8591	2.5914	2.8009	3.0453	1.8436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.835	C1	C2	H7	109.956
C1	C2	H8	109.679	C2	C1	H9	121.099
C2	C1	H10	120.266	C2	C3	H4	111.255
C2	C3	H5	110.614	C2	C3	H6	110.618
C3	C2	H7	108.931	C3	C2	H8	109.830
H4	C3	H5	108.159	H4	C3	H6	108.124
H5	C3	H6	107.955	H7	C2	H8	105.336
H9	C1	H10	117.989

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

using model chemistry: MP2=FULL/daug-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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All results from a given calculation for C3H7 (n-Propyl radical)

using model chemistry: MP2=FULL/daug-cc-pVTZ

States and conformations

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