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	hartrees
Energy at 0K	-118.337446
Energy at 298.15K
HF Energy	-118.193501
Nuclear repulsion energy	75.656248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3277	13.82
2	A	3166	3166	16.72
3	A	3131	3131	31.42
4	A	3125	3125	35.58
5	A	3049	3049	28.23
6	A	3038	3038	21.31
7	A	2972	2972	31.72
8	A	1493	1493	3.02
9	A	1486	1486	6.30
10	A	1470	1470	1.59
11	A	1452	1452	2.61
12	A	1399	1399	2.45
13	A	1352	1352	2.71
14	A	1262	1262	0.09
15	A	1171	1171	0.14
16	A	1098	1098	0.20
17	A	1043	1043	1.02
18	A	923	923	1.03
19	A	887	887	0.11
20	A	754	754	0.50
21	A	487	487	49.05
22	A	374	374	1.38
23	A	249	249	0.06
24	A	77	77	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	-0.296	-0.022
C2	0.079	0.557	0.036
C3	-1.226	-0.243	-0.026
H4	-2.100	0.418	0.019
H5	-1.285	-0.822	-0.957
H6	-1.290	-0.948	0.814
H7	0.087	1.161	0.963
H8	0.105	1.296	-0.783
H9	2.283	0.143	-0.198
H10	1.257	-1.357	0.218

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4932	2.5295	3.4778	2.8016	2.8019	2.1387	2.1327	1.0881	1.0889
C2	1.4932		1.5322	2.1839	2.1792	2.1791	1.1072	1.1025	2.2549	2.2550
C3	2.5295	1.5322		1.0976	1.0980	1.0985	2.1623	2.1708	3.5343	2.7317
H4	3.4778	2.1839	1.0976		1.7767	1.7765	2.4956	2.5049	4.3974	3.8027
H5	2.8016	2.1792	1.0980	1.7767		1.7758	3.0831	2.5392	3.7732	2.8505
H6	2.8019	2.1791	1.0985	1.7765	1.7758		2.5239	3.0874	3.8711	2.6476
H7	2.1387	1.1072	2.1623	2.4956	3.0831	2.5239		1.7512	2.6853	2.8754
H8	2.1327	1.1025	2.1708	2.5049	2.5392	3.0874	1.7512		2.5330	3.0603
H9	1.0881	2.2549	3.5343	4.3974	3.7732	3.8711	2.6853	2.5330		1.8645
H10	1.0889	2.2550	2.7317	3.8027	2.8505	2.6476	2.8754	3.0603	1.8645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.447	C1	C2	H7	109.772
C1	C2	H8	109.579	C2	C1	H9	120.941
C2	C1	H10	120.893	C2	C3	H4	111.208
C2	C3	H5	110.813	C2	C3	H6	110.774
C3	C2	H7	108.955	C3	C2	H8	109.884
H4	C3	H5	108.038	H4	C3	H6	107.988
H5	C3	H6	107.889	H7	C2	H8	104.848
H9	C1	H10	117.842

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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=FULLultrafine/daug-cc-pVDZ

States and conformations

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