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	hartrees
Energy at 0K	-117.674643
Energy at 298.15K
HF Energy	-117.674643
Nuclear repulsion energy	76.121441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3364	24.49
2	A	3268	3268	20.64
3	A	3218	3218	51.78
4	A	3214	3214	65.81
5	A	3166	3166	20.19
6	A	3156	3156	34.14
7	A	3110	3110	43.78
8	A	1621	1621	3.43
9	A	1613	1613	5.80
10	A	1601	1601	0.52
11	A	1583	1583	1.02
12	A	1536	1536	1.69
13	A	1485	1485	2.90
14	A	1386	1386	0.22
15	A	1273	1273	0.52
16	A	1148	1148	1.54
17	A	1136	1136	0.40
18	A	986	986	0.72
19	A	933	933	0.02
20	A	821	821	0.52
21	A	546	546	40.36
22	A	395	395	1.79
23	A	270	270	0.11
24	A	180	180	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.299	-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	-0.985
H6	-1.282	-0.984	0.753
H7	0.093	1.093	1.004
H8	0.093	1.315	-0.717
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		1.4967	2.5233	3.4598	2.7907	2.7918	2.1269	2.1196	1.0733	1.0742
C2	1.4967		1.5261	2.1658	2.1658	2.1659	1.0899	1.0855	2.2346	2.2334
C3	2.5233	1.5261		1.0836	1.0840	1.0846	2.1453	2.1500	3.5040	2.7716
H4	3.4598	2.1658	1.0836		1.7536	1.7527	2.4753	2.4824	4.3552	3.8076
H5	2.7907	2.1658	1.0840	1.7536		1.7520	3.0536	2.5128	3.7317	2.9900
H6	2.7918	2.1659	1.0846	1.7527	1.7520		2.5039	3.0556	3.8478	2.6372
H7	2.1269	1.0899	2.1453	2.4753	3.0536	2.5039		1.7345	2.6700	2.7337
H8	2.1196	1.0855	2.1500	2.4824	2.5128	3.0556	1.7345		2.4923	3.0695
H9	1.0733	2.2346	3.5040	4.3552	3.7317	3.8478	2.6700	2.4923		1.8288
H10	1.0742	2.2334	2.7716	3.8076	2.9900	2.6372	2.7337	3.0695	1.8288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.177	C1	C2	H7	109.625
C1	C2	H8	109.310	C2	C1	H9	119.899
C2	C1	H10	119.723	C2	C3	H4	111.039
C2	C3	H5	111.021	C2	C3	H6	110.983
C3	C2	H7	109.043	C3	C2	H8	109.671
H4	C3	H5	108.000	H4	C3	H6	107.872
H5	C3	H6	107.782	H7	C2	H8	105.746
H9	C1	H10	116.774

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

using model chemistry: ROHF/Def2TZVPP

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	-0.180
2	C	-0.001
3	C	-0.163
4	H	0.058
5	H	0.053
6	H	0.045
7	H	0.029
8	H	0.033
9	H	0.065
10	H	0.060

	x	y	z	Total
	-0.099	0.233	0.245	0.352
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>	59.259
(<r²>)^1/2	7.698

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

using model chemistry: ROHF/Def2TZVPP

States and conformations

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