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	hartrees
Energy at 0K	-118.462054
Energy at 298.15K	-118.468465
HF Energy	-118.462054
Nuclear repulsion energy	75.923556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3115	15.91
2	A	3150	3013	17.64
3	A	3127	2991	32.38
4	A	3121	2986	39.43
5	A	3048	2915	28.09
6	A	3032	2900	25.60
7	A	2969	2840	34.66
8	A	1508	1443	4.29
9	A	1503	1438	7.81
10	A	1473	1409	3.91
11	A	1468	1404	2.06
12	A	1417	1355	4.43
13	A	1370	1310	1.29
14	A	1276	1221	0.09
15	A	1172	1121	0.13
16	A	1102	1054	0.22
17	A	1056	1010	1.19
18	A	932	891	1.67
19	A	891	852	0.26
20	A	768	734	0.67
21	A	479	458	51.36
22	A	381	364	1.61
23	A	251	240	0.08
24	A	134	128	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.298	-0.295	-0.037
C2	0.079	0.555	0.056
C3	-1.223	-0.244	-0.041
H4	-2.095	0.408	0.056
H5	-1.290	-0.762	-1.001
H6	-1.277	-0.997	0.751
H7	0.088	1.103	1.012
H8	0.106	1.325	-0.723
H9	2.254	0.132	-0.321
H10	1.291	-1.308	0.354

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4899	2.5219	3.4668	2.8011	2.7832	2.1260	2.1258	1.0842	1.0855
C2	1.4899		1.5304	2.1787	2.1735	2.1751	1.1015	1.0957	2.2476	2.2428
C3	2.5219	1.5304		1.0930	1.0929	1.0939	2.1541	2.1664	3.5080	2.7580
H4	3.4668	2.1787	1.0930		1.7698	1.7683	2.4825	2.5083	4.3736	3.8075
H5	2.8011	2.1735	1.0929	1.7698		1.7673	3.0701	2.5258	3.7171	2.9652
H6	2.7832	2.1751	1.0939	1.7683	1.7673		2.5185	3.0787	3.8586	2.6169
H7	2.1260	1.1015	2.1541	2.4825	3.0701	2.5185		1.7491	2.7219	2.7737
H8	2.1258	1.0957	2.1664	2.5083	2.5258	3.0787	1.7491		2.4896	3.0817
H9	1.0842	2.2476	3.5080	4.3736	3.7171	3.8586	2.7219	2.4896		1.8589
H10	1.0855	2.2428	2.7580	3.8075	2.9652	2.6169	2.7737	3.0817	1.8589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.215	C1	C2	H7	109.330
C1	C2	H8	109.659	C2	C1	H9	120.835
C2	C1	H10	120.298	C2	C3	H4	111.198
C2	C3	H5	110.790	C2	C3	H6	110.859
C3	C2	H7	108.765	C3	C2	H8	110.066
H4	C3	H5	108.115	H4	C3	H6	107.910
H5	C3	H6	107.835	H7	C2	H8	105.511
H9	C1	H10	117.912

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

using model chemistry: wB97X-D/6-311G**

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	-0.285
2	C	-0.245
3	C	-0.335
4	H	0.117
5	H	0.120
6	H	0.117
7	H	0.128
8	H	0.127
9	H	0.128
10	H	0.129

	x	y	z	Total
	-0.168	0.200	0.087	0.275
CHELPG
AIM
ESP

	x	y	z
x	5.765	-0.127	-0.073
y	-0.127	5.213	-0.055
z	-0.073	-0.055	4.392

<r²>	59.212
(<r²>)^1/2	7.695

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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