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	hartrees
Energy at 0K	-21.098465
Energy at 298.15K
HF Energy	-21.098465
Nuclear repulsion energy	44.182511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3120	38.26
2	A	3134	3026	24.67
3	A	3110	3003	62.49
4	A	3105	2998	62.84
5	A	3048	2943	31.29
6	A	3039	2934	36.44
7	A	2967	2865	49.31
8	A	1503	1452	4.90
9	A	1497	1445	7.03
10	A	1473	1422	1.46
11	A	1456	1406	2.25
12	A	1406	1358	1.95
13	A	1343	1297	3.36
14	A	1259	1215	0.35
15	A	1158	1118	0.56
16	A	1076	1039	0.15
17	A	1036	1001	2.81
18	A	905	874	2.63
19	A	871	841	0.34
20	A	732	706	2.31
21	A	462	446	85.70
22	A	359	347	5.05
23	A	242	234	0.12
24	A	118	114	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.332	-0.300	-0.037
C2	0.096	0.569	0.066
C3	-1.222	-0.243	-0.049
H4	-2.105	0.416	0.030
H5	-1.274	-0.772	-1.017
H6	-1.288	-1.001	0.753
H7	0.096	1.115	1.036
H8	0.127	1.352	-0.714
H9	2.299	0.121	-0.334
H10	1.319	-1.335	0.327

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5153	2.5546	3.5116	2.8240	2.8251	2.1640	2.1547	1.0960	1.0967
C2	1.5153		1.5521	2.2063	2.2020	2.2027	1.1124	1.1062	2.2840	2.2784
C3	2.5546	1.5521		1.1047	1.1044	1.1052	2.1813	2.1926	3.5513	2.7912
H4	3.5116	2.2063	1.1047		1.7880	1.7879	2.5190	2.5324	4.4291	3.8574
H5	2.8240	2.2020	1.1044	1.7880		1.7848	3.1068	2.5625	3.7461	2.9749
H6	2.8251	2.2027	1.1052	1.7879	1.7848		2.5446	3.1134	3.9129	2.6632
H7	2.1640	1.1124	2.1813	2.5190	3.1068	2.5446		1.7662	2.7780	2.8288
H8	2.1547	1.1062	2.1926	2.5324	2.5625	3.1134	1.7662		2.5256	3.1188
H9	1.0960	2.2840	3.5513	4.4291	3.7461	3.9129	2.7780	2.5256		1.8756
H10	1.0967	2.2784	2.7912	3.8574	2.9749	2.6632	2.8288	3.1188	1.8756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.775	C1	C2	H7	109.937
C1	C2	H8	109.565	C2	C1	H9	121.172
C2	C1	H10	120.608	C2	C3	H4	111.169
C2	C3	H5	110.848	C2	C3	H6	110.860
C3	C2	H7	108.785	C3	C2	H8	110.006
H4	C3	H5	108.071	H4	C3	H6	108.004
H5	C3	H6	107.754	H7	C2	H8	105.515
H9	C1	H10	117.595

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

using model chemistry: B3LYP/CEP-31G*

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	-0.534
2	C	-0.067
3	C	-0.520
4	H	0.167
5	H	0.150
6	H	0.144
7	H	0.125
8	H	0.131
9	H	0.212
10	H	0.191

	x	y	z	Total
	-0.176	0.222	0.160	0.325
CHELPG
AIM
ESP

	x	y	z
x	5.472	-0.174	-0.123
y	-0.174	4.631	-0.030
z	-0.123	-0.030	3.867

<r²>	52.755
(<r²>)^1/2	7.263

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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