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	hartrees
Energy at 0K	-117.672353
Energy at 298.15K
HF Energy	-117.672353
Nuclear repulsion energy	76.117302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3361	3361	23.95
2	A	3265	3265	20.27
3	A	3215	3215	51.17
4	A	3211	3211	64.49
5	A	3163	3163	19.36
6	A	3153	3153	33.74
7	A	3107	3107	42.29
8	A	1621	1621	3.52
9	A	1613	1613	5.75
10	A	1600	1600	0.55
11	A	1583	1583	0.95
12	A	1535	1535	1.69
13	A	1485	1485	3.24
14	A	1387	1387	0.24
15	A	1273	1273	0.52
16	A	1148	1148	1.52
17	A	1136	1136	0.35
18	A	986	986	0.71
19	A	933	933	0.02
20	A	821	821	0.55
21	A	546	546	40.87
22	A	395	395	1.87
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	0.406	0.051
H5	-1.292	-0.765	-0.986
H6	-1.283	-0.985	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	0.391

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4968	2.5235	3.4599	2.7909	2.7920	2.1269	2.1198	1.0733	1.0742
C2	1.4968		1.5262	2.1656	2.1659	2.1659	1.0900	1.0855	2.2348	2.2336
C3	2.5235	1.5262		1.0837	1.0840	1.0847	2.1454	2.1502	3.5042	2.7720
H4	3.4599	2.1656	1.0837		1.7538	1.7529	2.4752	2.4822	4.3552	3.8079
H5	2.7909	2.1659	1.0840	1.7538		1.7522	3.0536	2.5129	3.7319	2.9905
H6	2.7920	2.1659	1.0847	1.7529	1.7522		2.5038	3.0558	3.8481	2.6376
H7	2.1269	1.0900	2.1454	2.4752	3.0536	2.5038		1.7347	2.6701	2.7335
H8	2.1198	1.0855	2.1502	2.4822	2.5129	3.0558	1.7347		2.4923	3.0696
H9	1.0733	2.2348	3.5042	4.3552	3.7319	3.8481	2.6701	2.4923		1.8289
H10	1.0742	2.2336	2.7720	3.8079	2.9905	2.6376	2.7335	3.0696	1.8289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.181	C1	C2	H7	109.608
C1	C2	H8	109.311	C2	C1	H9	119.900
C2	C1	H10	119.722	C2	C3	H4	111.016
C2	C3	H5	111.017	C2	C3	H6	110.981
C3	C2	H7	109.038	C3	C2	H8	109.676
H4	C3	H5	108.009	H4	C3	H6	107.883
H5	C3	H6	107.794	H7	C2	H8	105.758
H9	C1	H10	116.777

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

using model chemistry: ROHF/daug-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	-1.978
2	C	0.074
3	C	-1.253
4	H	0.447
5	H	0.437
6	H	0.305
7	H	0.346
8	H	0.415
9	H	0.563
10	H	0.644

	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>	59.267
(<r²>)^1/2	7.699

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

using model chemistry: ROHF/daug-cc-pVTZ

States and conformations

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