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	hartrees
Energy at 0K	-118.428870
Energy at 298.15K
HF Energy	-118.428870
Nuclear repulsion energy	75.775891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3130	18.60
2	A	3172	3034	17.55
3	A	3136	3000	31.16
4	A	3130	2995	38.58
5	A	3056	2924	29.84
6	A	3051	2919	21.69
7	A	2959	2831	37.55
8	A	1531	1464	3.89
9	A	1523	1457	6.20
10	A	1496	1431	1.15
11	A	1486	1421	1.44
12	A	1431	1369	2.21
13	A	1375	1315	2.59
14	A	1282	1227	0.37
15	A	1186	1135	0.52
16	A	1105	1057	0.12
17	A	1062	1016	1.07
18	A	931	891	2.23
19	A	897	859	0.20
20	A	758	726	1.79
21	A	467	447	45.39
22	A	366	350	4.12
23	A	251	240	0.07
24	A	119	114	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.293	-0.034
C2	0.079	0.553	0.056
C3	-1.224	-0.244	-0.041
H4	-2.098	0.412	0.030
H5	-1.282	-0.785	-0.992
H6	-1.293	-0.984	0.767
H7	0.078	1.118	1.008
H8	0.103	1.323	-0.728
H9	2.256	0.131	-0.329
H10	1.300	-1.309	0.353

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4889	2.5253	3.4723	2.7989	2.8013	2.1381	2.1281	1.0859	1.0868
C2	1.4889		1.5305	2.1822	2.1776	2.1791	1.1065	1.0996	2.2510	2.2462
C3	2.5253	1.5305		1.0957	1.0957	1.0966	2.1560	2.1657	3.5122	2.7675
H4	3.4723	2.1822	1.0957		1.7725	1.7716	2.4881	2.5002	4.3786	3.8232
H5	2.7989	2.1776	1.0957	1.7725		1.7697	3.0771	2.5360	3.7149	2.9587
H6	2.8013	2.1791	1.0966	1.7716	1.7697		2.5207	3.0829	3.8782	2.6465
H7	2.1381	1.1065	2.1560	2.4881	3.0771	2.5207		1.7482	2.7398	2.7950
H8	2.1281	1.0996	2.1657	2.5002	2.5360	3.0829	1.7482		2.4936	3.0868
H9	1.0859	2.2510	3.5122	4.3786	3.7149	3.8782	2.7398	2.4936		1.8574
H10	1.0868	2.2462	2.7675	3.8232	2.9587	2.6465	2.7950	3.0868	1.8574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.506	C1	C2	H7	110.064
C1	C2	H8	109.682	C2	C1	H9	121.122
C2	C1	H10	120.598	C2	C3	H4	111.311
C2	C3	H5	110.936	C2	C3	H6	111.007
C3	C2	H7	108.626	C3	C2	H8	109.769
H4	C3	H5	107.961	H4	C3	H6	107.821
H5	C3	H6	107.649	H7	C2	H8	104.830
H9	C1	H10	117.494

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

using model chemistry: B3PW91/6-31G*

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	-0.340
2	C	-0.321
3	C	-0.509
4	H	0.166
5	H	0.173
6	H	0.167
7	H	0.171
8	H	0.169
9	H	0.162
10	H	0.161

	x	y	z	Total
	-0.125	0.183	0.123	0.253
CHELPG
AIM
ESP	-0.124	0.152	0.131	0.236

	x	y	z
x	5.313	-0.156	-0.185
y	-0.156	4.739	-0.178
z	-0.185	-0.178	3.933

<r²>	59.155
(<r²>)^1/2	7.691

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

using model chemistry: B3PW91/6-31G*

States and conformations

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