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	hartrees
Energy at 0K	-117.622340
Energy at 298.15K
HF Energy	-117.535726
Nuclear repulsion energy	75.479250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	3126	16.73
2	A	3177	3024	14.29
3	A	3151	2999	28.11
4	A	3142	2991	34.25
5	A	3088	2940	15.22
6	A	3076	2928	19.52
7	A	2996	2852	25.89
8	A	1591	1515	4.44
9	A	1586	1510	6.47
10	A	1559	1484	3.07
11	A	1525	1452	0.71
12	A	1475	1404	3.46
13	A	1402	1335	0.80
14	A	1335	1271	0.41
15	A	1219	1161	0.78
16	A	1110	1056	1.36
17	A	1063	1012	0.40
18	A	958	912	2.71
19	A	883	841	0.26
20	A	783	746	2.96
21	A	473	450	47.66
22	A	381	363	7.04
23	A	253	241	0.23
24	A	113	108	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.296	-0.035
C2	0.080	0.568	0.066
C3	-1.230	-0.253	-0.048
H4	-2.105	0.394	0.054
H5	-1.278	-0.756	-1.018
H6	-1.270	-1.015	0.736
H7	0.071	1.105	1.029
H8	0.100	1.337	-0.714
H9	2.238	0.097	-0.416
H10	1.314	-1.275	0.429

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5021	2.5349	3.4801	2.8008	2.7816	2.1489	2.1395	1.0822	1.0835
C2	1.5021		1.5504	2.1922	2.1841	2.1852	1.1025	1.0956	2.2609	2.2476
C3	2.5349	1.5504		1.0935	1.0928	1.0941	2.1673	2.1772	3.5050	2.7829
H4	3.4801	2.1922	1.0935		1.7766	1.7744	2.4879	2.5185	4.3788	3.8235
H5	2.8008	2.1841	1.0928	1.7766		1.7730	3.0771	2.5236	3.6670	3.0132
H6	2.7816	2.1852	1.0941	1.7744	1.7730		2.5247	3.0836	3.8558	2.6149
H7	2.1489	1.1025	2.1673	2.4879	3.0771	2.5247		1.7588	2.7936	2.7516
H8	2.1395	1.0956	2.1772	2.5185	2.5236	3.0836	1.7588		2.4892	3.0987
H9	1.0822	2.2609	3.5050	4.3788	3.6670	3.8558	2.7936	2.4892		1.8576
H10	1.0835	2.2476	2.7829	3.8235	3.0132	2.6149	2.7516	3.0987	1.8576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.281	C1	C2	H7	110.246
C1	C2	H8	109.915	C2	C1	H9	121.202
C2	C1	H10	119.879	C2	C3	H4	110.841
C2	C3	H5	110.241	C2	C3	H6	110.250
C3	C2	H7	108.377	C3	C2	H8	109.542
H4	C3	H5	108.702	H4	C3	H6	108.404
H5	C3	H6	108.335	H7	C2	H8	106.290
H9	C1	H10	118.125

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

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

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