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	hartrees
Energy at 0K	-118.291342
Energy at 298.15K
HF Energy	-118.291342
Nuclear repulsion energy	75.300090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3162	13.23
2	A	3071	3053	15.72
3	A	3055	3038	23.05
4	A	3048	3030	29.30
5	A	2969	2952	27.32
6	A	2948	2931	22.69
7	A	2854	2838	33.52
8	A	1429	1420	2.91
9	A	1418	1410	5.72
10	A	1391	1383	1.42
11	A	1382	1374	2.99
12	A	1343	1335	1.49
13	A	1300	1292	3.10
14	A	1208	1201	0.27
15	A	1129	1122	0.17
16	A	1082	1076	0.32
17	A	1000	994	1.04
18	A	898	893	1.82
19	A	864	859	0.30
20	A	726	722	1.52
21	A	462	460	37.50
22	A	359	357	1.93
23	A	248	246	0.02
24	A	113	113	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	-0.296	-0.031
C2	0.082	0.551	0.046
C3	-1.230	-0.241	-0.034
H4	-2.113	0.427	0.027
H5	-1.296	-0.807	-0.986
H6	-1.303	-0.975	0.796
H7	0.089	1.144	0.998
H8	0.110	1.327	-0.754
H9	2.287	0.148	-0.255
H10	1.280	-1.350	0.288

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4900	2.5358	3.4944	2.8176	2.8197	2.1477	2.1414	1.1002	1.1015
C2	1.4900		1.5338	2.1983	2.1918	2.1928	1.1221	1.1148	2.2614	2.2596
C3	2.5358	1.5338		1.1086	1.1094	1.1101	2.1723	2.1842	3.5447	2.7622
H4	3.4944	2.1983	1.1086		1.7927	1.7916	2.5108	2.5222	4.4174	3.8383
H5	2.8176	2.1918	1.1094	1.7927		1.7894	3.1074	2.5655	3.7788	2.9239
H6	2.8197	2.1928	1.1101	1.7916	1.7894		2.5428	3.1140	3.9058	2.6591
H7	2.1477	1.1221	2.1723	2.5108	3.1074	2.5428		1.7620	2.7192	2.8533
H8	2.1414	1.1148	2.1842	2.5222	2.5655	3.1140	1.7620		2.5250	3.1014
H9	1.1002	2.2614	3.5447	4.4174	3.7788	3.9058	2.7192	2.5250		1.8853
H10	1.1015	2.2596	2.7622	3.8383	2.9239	2.6591	2.8533	3.1014	1.8853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.980	C1	C2	H7	109.816
C1	C2	H8	109.758	C2	C1	H9	120.893
C2	C1	H10	120.632	C2	C3	H4	111.585
C2	C3	H5	111.014	C2	C3	H6	111.057
C3	C2	H7	108.763	C3	C2	H8	110.104
H4	C3	H5	107.846	H4	C3	H6	107.708
H5	C3	H6	107.450	H7	C2	H8	103.937
H9	C1	H10	117.806

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.088
2	C	-0.082
3	C	-0.065
4	H	0.028
5	H	0.038
6	H	0.036
7	H	0.041
8	H	0.033
9	H	0.029
10	H	0.031

	x	y	z	Total
	-0.198	0.235	0.118	0.329
CHELPG
AIM
ESP

	x	y	z
x	6.023	-0.160	-0.140
y	-0.160	5.286	-0.112
z	-0.140	-0.112	4.310

<r²>	59.951
(<r²>)^1/2	7.743

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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