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	hartrees
Energy at 0K	-117.642096
Energy at 298.15K
HF Energy	-117.642096
Nuclear repulsion energy	75.814558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3375	3375	25.16
2	A	3272	3272	21.62
3	A	3230	3230	52.90
4	A	3225	3225	67.13
5	A	3178	3178	20.86
6	A	3159	3159	34.30
7	A	3119	3119	46.13
8	A	1601	1601	3.23
9	A	1592	1592	5.87
10	A	1578	1578	0.38
11	A	1569	1569	1.34
12	A	1519	1519	2.26
13	A	1467	1467	2.97
14	A	1373	1373	0.24
15	A	1262	1262	0.55
16	A	1145	1145	0.45
17	A	1133	1133	1.38
18	A	977	977	0.72
19	A	935	935	0.03
20	A	810	810	0.53
21	A	536	536	40.53
22	A	394	394	2.03
23	A	273	273	0.12
24	A	177	177	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	-0.300	-0.059
C2	0.074	0.554	0.057
C3	-1.226	-0.245	-0.038
H4	-2.093	0.411	0.051
H5	-1.295	-0.767	-0.993
H6	-1.286	-0.990	0.757
H7	0.091	1.096	1.011
H8	0.092	1.319	-0.721
H9	2.261	0.160	-0.258
H10	1.319	-1.284	0.389

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5013	2.5309	3.4725	2.8004	2.8019	2.1356	2.1277	1.0807	1.0817
C2	1.5013		1.5290	2.1723	2.1729	2.1733	1.0966	1.0923	2.2445	2.2447
C3	2.5309	1.5290		1.0905	1.0907	1.0914	2.1521	2.1571	3.5180	2.7828
H4	3.4725	2.1723	1.0905		1.7651	1.7642	2.4825	2.4901	4.3728	3.8255
H5	2.8004	2.1729	1.0907	1.7651		1.7641	3.0667	2.5203	3.7476	3.0014
H6	2.8019	2.1733	1.0914	1.7642	1.7641		2.5122	3.0692	3.8649	2.6478
H7	2.1356	1.0966	2.1521	2.4825	3.0667	2.5122		1.7464	2.6819	2.7492
H8	2.1277	1.0923	2.1571	2.4901	2.5203	3.0692	1.7464		2.5023	3.0849
H9	1.0807	2.2445	3.5180	4.3728	3.7476	3.8649	2.6819	2.5023		1.8418
H10	1.0817	2.2447	2.7828	3.8255	3.0014	2.6478	2.7492	3.0849	1.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.269	C1	C2	H7	109.600
C1	C2	H8	109.234	C2	C1	H9	119.865
C2	C1	H10	119.808	C2	C3	H4	110.942
C2	C3	H5	110.972	C2	C3	H6	110.963
C3	C2	H7	108.991	C3	C2	H8	109.629
H4	C3	H5	108.042	H4	C3	H6	107.907
H5	C3	H6	107.881	H7	C2	H8	105.850
H9	C1	H10	116.799

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

using model chemistry: ROHF/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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Number	Element	Mulliken
1	C	1.100
2	C	0.261
3	C	0.524
4	H	-0.279
5	H	-0.132
6	H	-0.109
7	H	-0.254
8	H	-0.284
9	H	-0.375
10	H	-0.451

	x	y	z	Total
	-0.106	0.239	0.249	0.361
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>	59.661
(<r²>)^1/2	7.724

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

using model chemistry: ROHF/daug-cc-pVDZ

States and conformations

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