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	hartrees
Energy at 0K	-118.048123
Energy at 298.15K
HF Energy	-117.641256
Nuclear repulsion energy	75.581685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3076	13.89
2	A	3228	2976	13.89
3	A	3208	2957	31.53
4	A	3203	2952	39.99
5	A	3139	2893	20.93
6	A	3121	2877	27.47
7	A	3065	2825	37.69
8	A	1537	1417	2.59
9	A	1529	1409	5.15
10	A	1510	1392	0.13
11	A	1503	1386	1.59
12	A	1455	1342	1.41
13	A	1403	1293	3.14
14	A	1310	1208	0.19
15	A	1209	1115	0.36
16	A	1129	1041	0.06
17	A	1086	1001	1.17
18	A	947	873	0.85
19	A	915	843	0.11
20	A	778	717	0.62
21	A	467	431	35.54
22	A	375	345	3.33
23	A	268	247	0.09
24	A	145	134	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	-0.297	-0.042
C2	0.075	0.559	0.054
C3	-1.224	-0.246	-0.038
H4	-2.104	0.408	0.036
H5	-1.281	-0.788	-0.993
H6	-1.284	-0.987	0.773
H7	0.083	1.120	1.008
H8	0.098	1.325	-0.737
H9	2.270	0.144	-0.284
H10	1.295	-1.315	0.350

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4996	2.5271	3.4796	2.7968	2.7982	2.1443	2.1369	1.0901	1.0913
C2	1.4996		1.5306	2.1841	2.1794	2.1795	1.1069	1.1018	2.2594	2.2553
C3	2.5271	1.5306		1.0988	1.0993	1.1000	2.1609	2.1686	3.5242	2.7635
H4	3.4796	2.1841	1.0988		1.7791	1.7780	2.4973	2.5067	4.3935	3.8233
H5	2.7968	2.1794	1.0993	1.7791		1.7767	3.0834	2.5365	3.7394	2.9522
H6	2.7982	2.1795	1.1000	1.7780	1.7767		2.5222	3.0873	3.8760	2.6334
H7	2.1443	1.1069	2.1609	2.4973	3.0834	2.5222		1.7571	2.7212	2.7984
H8	2.1369	1.1018	2.1686	2.5067	2.5365	3.0873	1.7571		2.5143	3.0962
H9	1.0901	2.2594	3.5242	4.3935	3.7394	3.8760	2.7212	2.5143		1.8659
H10	1.0913	2.2553	2.7635	3.8233	2.9522	2.6334	2.7984	3.0962	1.8659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.016	C1	C2	H7	109.792
C1	C2	H8	109.517	C2	C1	H9	120.682
C2	C1	H10	120.212	C2	C3	H4	111.265
C2	C3	H5	110.859	C2	C3	H6	110.825
C3	C2	H7	108.962	C3	C2	H8	109.861
H4	C3	H5	108.065	H4	C3	H6	107.918
H5	C3	H6	107.770	H7	C2	H8	105.411
H9	C1	H10	117.607

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

using model chemistry: CISD/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: CISD/cc-pVDZ

States and conformations

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