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	hartrees
Energy at 0K	-117.799042
Energy at 298.15K
HF Energy	-117.799042
Nuclear repulsion energy	75.680167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3118	14.79
2	A	3174	3014	14.39
3	A	3154	2995	24.21
4	A	3146	2987	30.48
5	A	3087	2931	13.68
6	A	3072	2917	20.04
7	A	2989	2839	24.46
8	A	1571	1492	6.11
9	A	1566	1487	9.04
10	A	1534	1457	5.45
11	A	1501	1426	1.38
12	A	1456	1383	7.03
13	A	1387	1317	0.52
14	A	1319	1253	0.66
15	A	1207	1146	1.04
16	A	1102	1046	1.15
17	A	1077	1023	0.97
18	A	952	904	4.09
19	A	896	851	0.44
20	A	775	736	4.47
21	A	476	452	55.56
22	A	381	362	6.84
23	A	252	240	0.24
24	A	107	101	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.298	-0.294	-0.032
C2	0.080	0.566	0.065
C3	-1.223	-0.252	-0.048
H4	-2.101	0.394	0.053
H5	-1.270	-0.757	-1.018
H6	-1.263	-1.013	0.738
H7	0.070	1.105	1.029
H8	0.101	1.337	-0.715
H9	2.232	0.097	-0.417
H10	1.300	-1.282	0.418

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4948	2.5214	3.4691	2.7891	2.7694	2.1432	2.1357	1.0836	1.0848
C2	1.4948		1.5422	2.1874	2.1781	2.1793	1.1044	1.0971	2.2553	2.2423
C3	2.5214	1.5422		1.0946	1.0941	1.0953	2.1619	2.1727	3.4924	2.7649
H4	3.4691	2.1874	1.0946		1.7781	1.7753	2.4843	2.5152	4.3688	3.8092
H5	2.7891	2.1781	1.0941	1.7781		1.7743	3.0744	2.5209	3.6545	2.9899
H6	2.7694	2.1793	1.0953	1.7753	1.7743		2.5197	3.0813	3.8451	2.5973
H7	2.1432	1.1044	2.1619	2.4843	3.0744	2.5197		1.7597	2.7898	2.7541
H8	2.1357	1.0971	2.1727	2.5152	2.5209	3.0813	1.7597		2.4839	3.0950
H9	1.0836	2.2553	3.4924	4.3688	3.6545	3.8451	2.7898	2.4839		1.8618
H10	1.0848	2.2423	2.7649	3.8092	2.9899	2.5973	2.7541	3.0950	1.8618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.237	C1	C2	H7	110.183
C1	C2	H8	110.027	C2	C1	H9	121.189
C2	C1	H10	119.902	C2	C3	H4	110.967
C2	C3	H5	110.262	C2	C3	H6	110.283
C3	C2	H7	108.404	C3	C2	H8	109.665
H4	C3	H5	108.661	H4	C3	H6	108.324
H5	C3	H6	108.268	H7	C2	H8	106.130
H9	C1	H10	118.314

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

using model chemistry: mPW1PW91/3-21G*

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	-0.378
2	C	-0.508
3	C	-0.618
4	H	0.212
5	H	0.219
6	H	0.212
7	H	0.230
8	H	0.226
9	H	0.204
10	H	0.201

	x	y	z	Total
	-0.113	0.154	0.112	0.221
CHELPG
AIM
ESP

	x	y	z
x	4.950	-0.170	-0.232
y	-0.170	4.383	-0.225
z	-0.232	-0.225	3.675

<r²>	59.144
(<r²>)^1/2	7.691

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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