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	hartrees
Energy at 0K	-117.797781
Energy at 298.15K
HF Energy	-117.797781
Nuclear repulsion energy	75.688236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3134	14.71
2	A	3174	3030	14.36
3	A	3153	3010	23.91
4	A	3146	3003	30.18
5	A	3083	2943	14.37
6	A	3072	2933	19.63
7	A	2989	2854	24.47
8	A	1571	1500	6.26
9	A	1566	1495	8.81
10	A	1534	1465	5.53
11	A	1501	1433	1.37
12	A	1457	1391	7.12
13	A	1388	1325	0.55
14	A	1319	1259	0.66
15	A	1207	1152	1.04
16	A	1101	1051	1.16
17	A	1079	1030	0.95
18	A	952	909	4.11
19	A	896	855	0.46
20	A	776	740	4.36
21	A	474	453	55.89
22	A	381	364	6.69
23	A	251	240	0.20
24	A	106	101	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.298	-0.295	-0.032
C2	0.080	0.566	0.064
C3	-1.223	-0.251	-0.046
H4	-2.101	0.398	0.026
H5	-1.258	-0.779	-1.004
H6	-1.275	-0.994	0.757
H7	0.071	1.111	1.024
H8	0.101	1.333	-0.721
H9	2.237	0.102	-0.398
H10	1.294	-1.289	0.403

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4949	2.5210	3.4691	2.7774	2.7808	2.1441	2.1351	1.0836	1.0849
C2	1.4949		1.5414	2.1870	2.1770	2.1796	1.1045	1.0974	2.2549	2.2428
C3	2.5210	1.5414		1.0946	1.0942	1.0954	2.1624	2.1720	3.4958	2.7589
H4	3.4691	2.1870	1.0946		1.7769	1.7761	2.4942	2.5058	4.3688	3.8095
H5	2.7774	2.1770	1.0942	1.7769		1.7743	3.0748	2.5278	3.6555	2.9586
H6	2.7808	2.1796	1.0954	1.7761	1.7743		2.5132	3.0813	3.8568	2.6102
H7	2.1441	1.1045	2.1624	2.4942	3.0748	2.5132		1.7592	2.7811	2.7642
H8	2.1351	1.0974	2.1720	2.5058	2.5278	3.0813	1.7592		2.4869	3.0922
H9	1.0836	2.2549	3.4958	4.3688	3.6555	3.8568	2.7811	2.4869		1.8618
H10	1.0849	2.2428	2.7589	3.8095	2.9586	2.6102	2.7642	3.0922	1.8618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.250	C1	C2	H7	110.243
C1	C2	H8	109.948	C2	C1	H9	121.145
C2	C1	H10	119.935	C2	C3	H4	110.995
C2	C3	H5	110.222	C2	C3	H6	110.358
C3	C2	H7	108.498	C3	C2	H8	109.646
H4	C3	H5	108.546	H4	C3	H6	108.388
H5	C3	H6	108.255	H7	C2	H8	106.058
H9	C1	H10	118.312

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	-0.377
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	0.203
10	H	0.201

	x	y	z	Total
	-0.114	0.155	0.112	0.223
CHELPG
AIM
ESP

	x	y	z
x	4.949	-0.165	-0.224
y	-0.165	4.394	-0.218
z	-0.224	-0.218	3.661

<r²>	59.135
(<r²>)^1/2	7.690

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)