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	hartrees
Energy at 0K	-117.672275
Energy at 298.15K
HF Energy	-117.672275
Nuclear repulsion energy	76.116442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3361	3361	24.09
2	A	3265	3265	20.32
3	A	3214	3214	51.23
4	A	3211	3211	64.57
5	A	3163	3163	19.37
6	A	3153	3153	33.70
7	A	3107	3107	42.26
8	A	1621	1621	3.53
9	A	1613	1613	5.75
10	A	1601	1601	0.54
11	A	1583	1583	0.95
12	A	1536	1536	1.68
13	A	1485	1485	3.25
14	A	1387	1387	0.24
15	A	1273	1273	0.52
16	A	1148	1148	1.52
17	A	1136	1136	0.34
18	A	986	986	0.71
19	A	933	933	0.03
20	A	821	821	0.55
21	A	546	546	40.93
22	A	395	395	1.88
23	A	270	270	0.12
24	A	180	180	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.300	-0.059
C2	0.075	0.553	0.057
C3	-1.223	-0.244	-0.037
H4	-2.086	0.407	0.051
H5	-1.292	-0.765	-0.986
H6	-1.283	-0.984	0.753
H7	0.093	1.092	1.004
H8	0.093	1.315	-0.716
H9	2.251	0.155	-0.258
H10	1.314	-1.275	0.390

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4968	2.5236	3.4599	2.7910	2.7921	2.1269	2.1198	1.0733	1.0743
C2	1.4968		1.5262	2.1656	2.1659	2.1660	1.0900	1.0855	2.2348	2.2336
C3	2.5236	1.5262		1.0837	1.0840	1.0847	2.1454	2.1502	3.5043	2.7719
H4	3.4599	2.1656	1.0837		1.7538	1.7529	2.4751	2.4822	4.3552	3.8079
H5	2.7910	2.1659	1.0840	1.7538		1.7522	3.0537	2.5129	3.7321	2.9905
H6	2.7921	2.1660	1.0847	1.7529	1.7522		2.5038	3.0558	3.8482	2.6377
H7	2.1269	1.0900	2.1454	2.4751	3.0537	2.5038		1.7347	2.6700	2.7336
H8	2.1198	1.0855	2.1502	2.4822	2.5129	3.0558	1.7347		2.4924	3.0696
H9	1.0733	2.2348	3.5043	4.3552	3.7321	3.8482	2.6700	2.4924		1.8289
H10	1.0743	2.2336	2.7719	3.8079	2.9905	2.6377	2.7336	3.0696	1.8289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.184	C1	C2	H7	109.608
C1	C2	H8	109.310	C2	C1	H9	119.899
C2	C1	H10	119.722	C2	C3	H4	111.015
C2	C3	H5	111.022	C2	C3	H6	110.983
C3	C2	H7	109.037	C3	C2	H8	109.675
H4	C3	H5	108.005	H4	C3	H6	107.881
H5	C3	H6	107.792	H7	C2	H8	105.758
H9	C1	H10	116.778

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

using model chemistry: ROHF/aug-cc-pVTZ

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	-1.055
2	C	-0.237
3	C	-0.897
4	H	0.285
5	H	0.297
6	H	0.270
7	H	0.256
8	H	0.260
9	H	0.380
10	H	0.442

	x	y	z	Total
	-0.107	0.241	0.251	0.364
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>	59.269
(<r²>)^1/2	7.699

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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