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	hartrees
Energy at 0K	-117.627155
Energy at 298.15K
HF Energy	-117.627155
Nuclear repulsion energy	75.938757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	2948	22.08
2	A'	3262	2905	60.21
3	A'	3201	2850	18.74
4	A'	3196	2846	58.60
5	A'	1653	1471	2.30
6	A'	1634	1455	0.19
7	A'	1612	1436	0.63
8	A'	1557	1386	0.30
9	A'	1476	1315	3.73
10	A'	1179	1050	1.57
11	A'	1122	999	1.02
12	A'	959	854	0.20
13	A'	622	554	38.78
14	A'	366	326	4.69
15	A"	3406	3032	32.96
16	A"	3267	2909	72.70
17	A"	3227	2873	14.10
18	A"	1642	1462	4.12
19	A"	1433	1276	0.31
20	A"	1317	1173	0.59
21	A"	967	861	0.57
22	A"	800	713	1.25
23	A"	269	240	0.02
24	A"	168	150	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.347	-0.078	0.000
C2	0.000	0.584	0.000
C3	1.166	-0.416	0.000
H4	2.121	0.101	0.000
H5	1.131	-1.055	0.877
H6	1.131	-1.055	-0.877
H7	0.087	1.229	-0.871
H8	0.087	1.229	0.871
H9	-1.733	-0.495	0.914
H10	-1.733	-0.495	-0.914

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5011	2.5355	3.4724	2.8050	2.8050	2.1265	2.1265	1.0759	1.0759
C2	1.5011		1.5360	2.1749	2.1764	2.1764	1.0869	1.0869	2.2367	2.2367
C3	2.5355	1.5360		1.0860	1.0858	1.0858	2.1512	2.1512	3.0403	3.0403
H4	3.4724	2.1749	1.0860		1.7563	1.7563	2.4832	2.4832	4.0050	4.0050
H5	2.8050	2.1764	1.0858	1.7563		1.7542	3.0599	2.5115	2.9189	3.4243
H6	2.8050	2.1764	1.0858	1.7563	1.7542		2.5115	3.0599	3.4243	2.9189
H7	2.1265	1.0869	2.1512	2.4832	3.0599	2.5115		1.7417	3.0769	2.5070
H8	2.1265	1.0869	2.1512	2.4832	2.5115	3.0599	1.7417		2.5070	3.0769
H9	1.0759	2.2367	3.0403	4.0050	2.9189	3.4243	3.0769	2.5070		1.8273
H10	1.0759	2.2367	3.0403	4.0050	3.4243	2.9189	2.5070	3.0769	1.8273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.194	C1	C2	H7	109.467
C1	C2	H8	109.467	C2	C1	H9	119.526
C2	C1	H10	119.526	C2	C3	H4	110.927
C2	C3	H5	111.063	C2	C3	H6	111.063
C3	C2	H7	109.000	C3	C2	H8	109.000
H4	C3	H5	107.940	H4	C3	H6	107.940
H5	C3	H6	107.767	H7	C2	H8	106.490
H9	C1	H10	116.247

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

using model chemistry: ROHF/6-31G*

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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Number	Element	Mulliken
1	C	-0.338
2	C	-0.323
3	C	-0.474
4	H	0.160
5	H	0.158
6	H	0.158
7	H	0.164
8	H	0.164
9	H	0.165
10	H	0.165

	x	y	z	Total
	0.245	-0.154	0.000	0.290
CHELPG
AIM
ESP

<r²>	58.984
(<r²>)^1/2	7.680

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

using model chemistry: ROHF/6-31G*

States and conformations

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