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	hartrees
Energy at 0K	-117.668608
Energy at 298.15K
HF Energy	-117.668608
Nuclear repulsion energy	76.061511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3371	3371	25.56
2	A	3273	3273	20.66
3	A	3225	3225	53.91
4	A	3222	3222	69.18
5	A	3175	3175	20.97
6	A	3162	3162	33.99
7	A	3119	3119	46.36
8	A	1624	1624	3.63
9	A	1616	1616	6.17
10	A	1605	1605	0.50
11	A	1585	1585	1.08
12	A	1539	1539	1.74
13	A	1486	1486	3.16
14	A	1388	1388	0.23
15	A	1273	1273	0.50
16	A	1150	1150	1.55
17	A	1134	1134	0.38
18	A	988	988	0.66
19	A	933	933	0.03
20	A	822	822	0.48
21	A	535	535	43.05
22	A	396	396	2.11
23	A	269	269	0.10
24	A	176	176	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.300	-0.058
C2	0.075	0.554	0.058
C3	-1.224	-0.244	-0.038
H4	-2.087	0.406	0.050
H5	-1.291	-0.765	-0.987
H6	-1.283	-0.986	0.753
H7	0.092	1.093	1.005
H8	0.094	1.315	-0.717
H9	2.252	0.154	-0.264
H10	1.314	-1.276	0.392

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4979	2.5247	3.4620	2.7919	2.7933	2.1286	2.1211	1.0744	1.0753
C2	1.4979		1.5274	2.1673	2.1674	2.1676	1.0907	1.0863	2.2368	2.2357
C3	2.5247	1.5274		1.0846	1.0848	1.0855	2.1470	2.1515	3.5059	2.7736
H4	3.4620	2.1673	1.0846		1.7553	1.7543	2.4770	2.4841	4.3580	3.8105
H5	2.7919	2.1674	1.0848	1.7553		1.7539	3.0558	2.5137	3.7312	2.9921
H6	2.7933	2.1676	1.0855	1.7543	1.7539		2.5055	3.0579	3.8512	2.6388
H7	2.1286	1.0907	2.1470	2.4770	3.0558	2.5055		1.7367	2.6756	2.7359
H8	2.1211	1.0863	2.1515	2.4841	2.5137	3.0579	1.7367		2.4927	3.0720
H9	1.0744	2.2368	3.5059	4.3580	3.7312	3.8512	2.6756	2.4927		1.8317
H10	1.0753	2.2357	2.7736	3.8105	2.9921	2.6388	2.7359	3.0720	1.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.129	C1	C2	H7	109.632
C1	C2	H8	109.297	C2	C1	H9	119.918
C2	C1	H10	119.745	C2	C3	H4	111.004
C2	C3	H5	111.002	C2	C3	H6	110.975
C3	C2	H7	109.042	C3	C2	H8	109.650
H4	C3	H5	108.019	H4	C3	H6	107.877
H5	C3	H6	107.825	H7	C2	H8	105.830
H9	C1	H10	116.871

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

using model chemistry: ROHF/TZVP

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	-0.270
2	C	-0.039
3	C	-0.250
4	H	0.084
5	H	0.077
6	H	0.069
7	H	0.070
8	H	0.068
9	H	0.103
10	H	0.089

	x	y	z	Total
	-0.095	0.233	0.255	0.358
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>	59.331
(<r²>)^1/2	7.703

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

using model chemistry: ROHF/TZVP

States and conformations

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