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	hartrees
Energy at 0K	-118.473443
Energy at 298.15K
HF Energy	-118.473443
Nuclear repulsion energy	76.049942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3120	13.81
2	A	3143	3022	16.65
3	A	3108	2989	28.22
4	A	3103	2983	33.86
5	A	3034	2918	27.23
6	A	3016	2901	20.54
7	A	2942	2829	31.49
8	A	1498	1440	3.93
9	A	1490	1433	6.69
10	A	1460	1404	3.29
11	A	1459	1403	1.67
12	A	1402	1349	2.81
13	A	1357	1305	1.76
14	A	1264	1215	0.11
15	A	1169	1125	0.20
16	A	1096	1054	0.21
17	A	1046	1006	1.08
18	A	923	888	1.76
19	A	886	852	0.18
20	A	754	725	1.03
21	A	481	462	46.29
22	A	369	355	1.86
23	A	242	233	0.02
24	A	94	91	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.298	-0.294	-0.026
C2	0.080	0.551	0.042
C3	-1.221	-0.241	-0.031
H4	-2.090	0.417	0.023
H5	-1.284	-0.804	-0.964
H6	-1.292	-0.955	0.792
H7	0.087	1.140	0.974
H8	0.107	1.301	-0.757
H9	2.265	0.141	-0.242
H10	1.266	-1.337	0.262

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4830	2.5194	3.4620	2.7937	2.7949	2.1260	2.1198	1.0821	1.0828
C2	1.4830		1.5249	2.1747	2.1699	2.1706	1.1023	1.0964	2.2407	2.2399
C3	2.5194	1.5249		1.0914	1.0918	1.0924	2.1511	2.1601	3.5132	2.7340
H4	3.4620	2.1747	1.0914		1.7651	1.7647	2.4834	2.4929	4.3718	3.7948
H5	2.7937	2.1699	1.0918	1.7651		1.7632	3.0681	2.5307	3.7426	2.8794
H6	2.7949	2.1706	1.0924	1.7647	1.7632		2.5145	3.0731	3.8626	2.6400
H7	2.1260	1.1023	2.1511	2.4834	3.0681	2.5145		1.7384	2.6868	2.8340
H8	2.1198	1.0964	2.1601	2.4929	2.5307	3.0731	1.7384		2.5033	3.0559
H9	1.0821	2.2407	3.5132	4.3718	3.7426	3.8626	2.6868	2.5033		1.8536
H10	1.0828	2.2399	2.7340	3.7948	2.8794	2.6400	2.8340	3.0559	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.770	C1	C2	H7	109.771
C1	C2	H8	109.625	C2	C1	H9	120.947
C2	C1	H10	120.822	C2	C3	H4	111.369
C2	C3	H5	110.957	C2	C3	H6	110.981
C3	C2	H7	108.865	C3	C2	H8	109.905
H4	C3	H5	107.894	H4	C3	H6	107.821
H5	C3	H6	107.659	H7	C2	H8	104.491
H9	C1	H10	117.780

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.278
2	C	-0.113
3	C	-0.274
4	H	0.090
5	H	0.093
6	H	0.089
7	H	0.088
8	H	0.087
9	H	0.112
10	H	0.106

	x	y	z	Total
	-0.187	0.225	0.104	0.311
CHELPG
AIM
ESP

	x	y	z
x	6.270	-0.134	-0.080
y	-0.134	5.532	-0.030
z	-0.080	-0.030	4.805

<r²>	59.114
(<r²>)^1/2	7.689

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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