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	hartrees
Energy at 0K	-118.454756
Energy at 298.15K
HF Energy	-118.454756
Nuclear repulsion energy	75.839027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3142	13.63
2	A	3167	3035	16.99
3	A	3142	3011	28.80
4	A	3134	3004	33.06
5	A	3056	2928	27.61
6	A	3039	2912	21.20
7	A	2981	2857	31.62
8	A	1483	1422	2.94
9	A	1475	1413	7.01
10	A	1457	1396	2.49
11	A	1446	1385	3.72
12	A	1396	1338	3.52
13	A	1349	1293	1.95
14	A	1257	1205	0.06
15	A	1168	1119	0.10
16	A	1110	1064	0.28
17	A	1038	995	1.05
18	A	926	887	1.44
19	A	891	854	0.21
20	A	753	722	0.56
21	A	485	465	50.96
22	A	374	358	1.25
23	A	247	236	0.04
24	A	66	63	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.294	-0.019
C2	0.079	0.552	0.031
C3	-1.222	-0.241	-0.022
H4	-2.095	0.423	0.017
H5	-1.286	-0.828	-0.948
H6	-1.291	-0.939	0.823
H7	0.090	1.169	0.950
H8	0.104	1.285	-0.793
H9	2.282	0.151	-0.168
H10	1.253	-1.363	0.187

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4868	2.5230	3.4702	2.7994	2.8002	2.1321	2.1266	1.0887	1.0892
C2	1.4868		1.5249	2.1779	2.1742	2.1745	1.1068	1.1026	2.2485	2.2518
C3	2.5230	1.5249		1.0970	1.0978	1.0981	2.1571	2.1635	3.5295	2.7259
H4	3.4702	2.1779	1.0970		1.7746	1.7741	2.4898	2.4972	4.3897	3.7983
H5	2.7994	2.1742	1.0978	1.7746		1.7738	3.0792	2.5341	3.7817	2.8322
H6	2.8002	2.1745	1.0981	1.7741	1.7738		2.5228	3.0826	3.8656	2.6571
H7	2.1321	1.1068	2.1571	2.4898	3.0792	2.5228		1.7470	2.6637	2.8888
H8	2.1266	1.1026	2.1635	2.4972	2.5341	3.0826	1.7470		2.5339	3.0479
H9	1.0887	2.2485	3.5295	4.3897	3.7817	3.8656	2.6637	2.5339		1.8646
H10	1.0892	2.2518	2.7259	3.7983	2.8322	2.6571	2.8888	3.0479	1.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.800	C1	C2	H7	109.712
C1	C2	H8	109.530	C2	C1	H9	120.848
C2	C1	H10	121.118	C2	C3	H4	111.286
C2	C3	H5	110.944	C2	C3	H6	110.949
C3	C2	H7	109.071	C3	C2	H8	109.813
H4	C3	H5	107.913	H4	C3	H6	107.843
H5	C3	H6	107.755	H7	C2	H8	104.500
H9	C1	H10	117.777

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

using model chemistry: mPW1PW91/aug-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	0.491
2	C	0.451
3	C	0.426
4	H	-0.152
5	H	-0.105
6	H	-0.112
7	H	-0.149
8	H	-0.162
9	H	-0.340
10	H	-0.348

	x	y	z	Total
	-0.214	0.242	0.083	0.334
CHELPG
AIM
ESP

	x	y	z
x	6.684	-0.133	-0.034
y	-0.133	5.916	0.042
z	-0.034	0.042	5.434

<r²>	59.447
(<r²>)^1/2	7.710

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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