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	hartrees
Energy at 0K	-117.679240
Energy at 298.15K	-117.685800
HF Energy	-117.679240
Nuclear repulsion energy	76.101466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3360	3046	22.63
2	A	3262	2956	19.04
3	A	3218	2917	51.10
4	A	3214	2913	64.87
5	A	3163	2867	20.76
6	A	3156	2861	35.60
7	A	3098	2808	44.85
8	A	1620	1468	3.35
9	A	1613	1462	5.62
10	A	1599	1450	0.59
11	A	1579	1431	0.97
12	A	1535	1392	1.52
13	A	1481	1343	3.04
14	A	1383	1254	0.18
15	A	1267	1149	0.52
16	A	1145	1038	1.33
17	A	1133	1027	0.42
18	A	984	892	0.68
19	A	930	843	0.03
20	A	817	741	0.49
21	A	486	441	41.79
22	A	392	355	4.16
23	A	269	244	0.11
24	A	150	136	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.296	-0.045
C2	0.074	0.555	0.057
C3	-1.222	-0.246	-0.040
H4	-2.087	0.401	0.052
H5	-1.288	-0.763	-0.989
H6	-1.278	-0.989	0.748
H7	0.084	1.099	1.002
H8	0.095	1.313	-0.719
H9	2.248	0.141	-0.301
H10	1.309	-1.286	0.372

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4964	2.5229	3.4596	2.7952	2.7851	2.1263	2.1206	1.0736	1.0745
C2	1.4964		1.5263	2.1662	2.1655	2.1655	1.0901	1.0854	2.2416	2.2392
C3	2.5229	1.5263		1.0836	1.0838	1.0845	2.1442	2.1510	3.5006	2.7669
H4	3.4596	2.1662	1.0836		1.7541	1.7522	2.4701	2.4877	4.3565	3.8048
H5	2.7952	2.1655	1.0838	1.7541		1.7521	3.0523	2.5097	3.7141	2.9789
H6	2.7851	2.1655	1.0845	1.7522	1.7521		2.5057	3.0560	3.8475	2.6303
H7	2.1263	1.0901	2.1442	2.4701	3.0523	2.5057		1.7348	2.7011	2.7538
H8	2.1206	1.0854	2.1510	2.4877	2.5097	3.0560	1.7348		2.4867	3.0693
H9	1.0736	2.2416	3.5006	4.3565	3.7141	3.8475	2.7011	2.4867		1.8356
H10	1.0745	2.2392	2.7669	3.8048	2.9789	2.6303	2.7538	3.0693	1.8356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.152	C1	C2	H7	109.585
C1	C2	H8	109.412	C2	C1	H9	120.538
C2	C1	H10	120.247	C2	C3	H4	111.058
C2	C3	H5	110.991	C2	C3	H6	110.943
C3	C2	H7	108.928	C3	C2	H8	109.733
H4	C3	H5	108.062	H4	C3	H6	107.836
H5	C3	H6	107.810	H7	C2	H8	105.764
H9	C1	H10	117.409

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

using model chemistry: HF/Def2TZVPP

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	-0.182
2	C	-0.003
3	C	-0.163
4	H	0.058
5	H	0.053
6	H	0.046
7	H	0.030
8	H	0.034
9	H	0.065
10	H	0.061

	x	y	z	Total
	-0.110	0.201	0.167	0.284
CHELPG
AIM
ESP

	x	y	z
x	5.846	-0.060	-0.068
y	-0.060	5.216	-0.050
z	-0.068	-0.050	4.733

<r²>	59.271
(<r²>)^1/2	7.699

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

using model chemistry: HF/Def2TZVPP

States and conformations

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