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	hartrees
Energy at 0K	-117.583388
Energy at 298.15K
HF Energy	-117.583388
Nuclear repulsion energy	75.924402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3415	3058	29.87
2	A	3309	2962	21.73
3	A	3259	2918	51.71
4	A	3253	2913	61.88
5	A	3195	2861	24.60
6	A	3186	2852	34.94
7	A	3139	2811	47.29
8	A	1662	1488	5.42
9	A	1656	1483	6.60
10	A	1649	1476	1.23
11	A	1609	1440	1.04
12	A	1575	1410	3.11
13	A	1517	1358	1.36
14	A	1415	1267	0.20
15	A	1299	1163	0.80
16	A	1181	1058	1.73
17	A	1158	1037	0.53
18	A	1015	909	1.66
19	A	945	846	0.11
20	A	847	758	1.34
21	A	488	436	43.38
22	A	403	361	6.09
23	A	259	232	0.10
24	A	140	126	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.298	-0.047
C2	0.075	0.558	0.058
C3	-1.226	-0.247	-0.039
H4	-2.093	0.399	0.040
H5	-1.286	-0.773	-0.985
H6	-1.287	-0.984	0.755
H7	0.083	1.106	1.001
H8	0.094	1.315	-0.721
H9	2.252	0.138	-0.300
H10	1.314	-1.283	0.381

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5015	2.5313	3.4698	2.7963	2.7986	2.1356	2.1265	1.0735	1.0744
C2	1.5015		1.5332	2.1745	2.1712	2.1724	1.0907	1.0865	2.2459	2.2425
C3	2.5313	1.5332		1.0842	1.0842	1.0851	2.1510	2.1551	3.5094	2.7754
H4	3.4698	2.1745	1.0842		1.7540	1.7530	2.4820	2.4899	4.3667	3.8153
H5	2.7963	2.1712	1.0842	1.7540		1.7526	3.0581	2.5165	3.7178	2.9812
H6	2.7986	2.1724	1.0851	1.7530	1.7526		2.5114	3.0608	3.8603	2.6451
H7	2.1356	1.0907	2.1510	2.4820	3.0581	2.5114		1.7349	2.7083	2.7584
H8	2.1265	1.0865	2.1551	2.4899	2.5165	3.0608	1.7349		2.4944	3.0748
H9	1.0735	2.2459	3.5094	4.3667	3.7178	3.8603	2.7083	2.4944		1.8345
H10	1.0744	2.2425	2.7754	3.8153	2.9812	2.6451	2.7584	3.0748	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.042	C1	C2	H7	109.935
C1	C2	H8	109.460	C2	C1	H9	120.514
C2	C1	H10	120.134	C2	C3	H4	111.197
C2	C3	H5	110.938	C2	C3	H6	110.980
C3	C2	H7	108.957	C3	C2	H8	109.522
H4	C3	H5	107.974	H4	C3	H6	107.821
H5	C3	H6	107.783	H7	C2	H8	105.659
H9	C1	H10	117.320

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	-0.287
2	C	-0.339
3	C	-0.448
4	H	0.151
5	H	0.156
6	H	0.149
7	H	0.161
8	H	0.160
9	H	0.149
10	H	0.148

	x	y	z	Total
	-0.055	0.165	0.178	0.249
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	59.469
(<r²>)^1/2	7.712

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)