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	hartrees
Energy at 0K	-117.663666
Energy at 298.15K
HF Energy	-117.663666
Nuclear repulsion energy	75.948033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3356	3049	27.18	58.92	0.71	0.83
2	A	3256	2958	21.05	117.00	0.12	0.22
3	A	3222	2927	56.30	73.77	0.72	0.84
4	A	3218	2924	72.06	44.88	0.59	0.74
5	A	3169	2879	23.13	130.84	0.45	0.62
6	A	3157	2868	36.41	124.35	0.01	0.02
7	A	3103	2820	50.75	115.05	0.29	0.45
8	A	1620	1472	3.27	4.35	0.75	0.86
9	A	1614	1466	5.60	10.86	0.75	0.86
10	A	1600	1453	0.45	15.09	0.74	0.85
11	A	1575	1431	0.98	3.01	0.72	0.84
12	A	1535	1395	1.82	1.37	0.21	0.34
13	A	1479	1343	2.65	0.26	0.46	0.63
14	A	1383	1257	0.17	6.39	0.74	0.85
15	A	1266	1150	0.56	1.95	0.38	0.55
16	A	1145	1040	1.39	2.72	0.32	0.48
17	A	1135	1031	0.49	6.36	0.74	0.85
18	A	983	893	0.71	1.16	0.23	0.38
19	A	932	846	0.04	10.73	0.20	0.34
20	A	816	741	0.51	0.38	0.72	0.84
21	A	492	447	39.13	2.18	0.67	0.80
22	A	391	355	3.58	1.18	0.46	0.63
23	A	272	247	0.13	0.23	0.73	0.85
24	A	155	141	0.74	3.07	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	-0.297	-0.047
C2	0.074	0.556	0.058
C3	-1.224	-0.246	-0.040
H4	-2.092	0.403	0.040
H5	-1.285	-0.773	-0.987
H6	-1.286	-0.984	0.756
H7	0.084	1.102	1.005
H8	0.094	1.316	-0.721
H9	2.253	0.143	-0.300
H10	1.313	-1.287	0.377

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4999	2.5282	3.4673	2.7948	2.7968	2.1323	2.1249	1.0764	1.0773
C2	1.4999		1.5294	2.1711	2.1695	2.1703	1.0925	1.0878	2.2464	2.2440
C3	2.5282	1.5294		1.0860	1.0862	1.0869	2.1490	2.1546	3.5084	2.7743
H4	3.4673	2.1711	1.0860		1.7575	1.7564	2.4804	2.4882	4.3654	3.8160
H5	2.7948	2.1695	1.0862	1.7575		1.7560	3.0588	2.5172	3.7184	2.9795
H6	2.7968	2.1703	1.0869	1.7564	1.7560		2.5079	3.0619	3.8611	2.6441
H7	2.1323	1.0925	2.1490	2.4804	3.0588	2.5079		1.7386	2.7063	2.7584
H8	2.1249	1.0878	2.1546	2.4882	2.5172	3.0619	1.7386		2.4922	3.0764
H9	1.0764	2.2464	3.5084	4.3654	3.7184	3.8611	2.7063	2.4922		1.8398
H10	1.0773	2.2440	2.7743	3.8160	2.9795	2.6441	2.7584	3.0764	1.8398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.139	C1	C2	H7	109.676
C1	C2	H8	109.365	C2	C1	H9	120.479
C2	C1	H10	120.187	C2	C3	H4	111.088
C2	C3	H5	110.948	C2	C3	H6	110.969
C3	C2	H7	108.960	C3	C2	H8	109.667
H4	C3	H5	108.015	H4	C3	H6	107.863
H5	C3	H6	107.818	H7	C2	H8	105.769
H9	C1	H10	117.364

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

using model chemistry: HF/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	-0.230
2	C	-0.197
3	C	-0.243
4	H	0.090
5	H	0.091
6	H	0.086
7	H	0.096
8	H	0.095
9	H	0.108
10	H	0.105

	x	y	z	Total
	-0.075	0.181	0.169	0.259
CHELPG
AIM
ESP

	x	y	z
x	5.411	-0.060	-0.098
y	-0.060	4.870	-0.131
z	-0.098	-0.131	4.265

<r²>	59.421
(<r²>)^1/2	7.708

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

using model chemistry: HF/6-311G**

States and conformations

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