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	hartrees
Energy at 0K	-118.407244
Energy at 298.15K
HF Energy	-118.407244
Nuclear repulsion energy	75.453243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3197	21.00
2	A	3088	3088	22.62
3	A	3059	3059	36.81
4	A	3051	3051	40.68
5	A	2977	2977	34.71
6	A	2917	2917	31.50
7	A	2894	2894	40.10
8	A	1453	1453	2.55
9	A	1445	1445	5.64
10	A	1426	1426	1.91
11	A	1411	1411	3.28
12	A	1362	1362	1.90
13	A	1316	1316	4.05
14	A	1225	1225	0.01
15	A	1139	1139	0.09
16	A	1075	1075	0.23
17	A	1009	1009	0.72
18	A	906	906	0.89
19	A	863	863	0.12
20	A	739	739	0.14
21	A	465	465	46.78
22	A	375	375	0.43
23	A	235	235	0.10
24	A	14i	14i	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.307	-0.297	-0.006
C2	0.083	0.555	0.009
C3	-1.230	-0.241	-0.007
H4	-2.105	0.430	0.005
H5	-1.296	-0.870	-0.910
H6	-1.297	-0.904	0.872
H7	0.098	1.220	0.901
H8	0.104	1.256	-0.852
H9	2.302	0.154	-0.052
H10	1.239	-1.388	0.057

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4916	2.5377	3.4881	2.8140	2.8142	2.1415	2.1393	1.0939	1.0941
C2	1.4916		1.5355	2.1910	2.1857	2.1855	1.1124	1.1108	2.2563	2.2613
C3	2.5377	1.5355		1.1020	1.1029	1.1031	2.1734	2.1760	3.5549	2.7238
H4	3.4881	2.1910	1.1020		1.7841	1.7838	2.5058	2.5089	4.4159	3.8064
H5	2.8140	2.1857	1.1029	1.7841		1.7827	3.0973	2.5465	3.8380	2.7623
H6	2.8142	2.1855	1.1031	1.7838	1.7827		2.5416	3.0985	3.8637	2.7080
H7	2.1415	1.1124	2.1734	2.5058	3.0973	2.5416		1.7528	2.6274	2.9691
H8	2.1393	1.1108	2.1760	2.5089	2.5465	3.0985	1.7528		2.5864	3.0177
H9	1.0939	2.2563	3.5549	4.4159	3.8380	3.8637	2.6274	2.5864		1.8753
H10	1.0941	2.2613	2.7238	3.8064	2.7623	2.7080	2.9691	3.0177	1.8753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.923	C1	C2	H7	109.798
C1	C2	H8	109.716	C2	C1	H9	120.775
C2	C1	H10	121.218	C2	C3	H4	111.280
C2	C3	H5	110.802	C2	C3	H6	110.783
C3	C2	H7	109.289	C3	C2	H8	109.582
H4	C3	H5	108.022	H4	C3	H6	107.993
H5	C3	H6	107.826	H7	C2	H8	104.071
H9	C1	H10	117.983

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

using model chemistry: B97D3/aug-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	0.662
2	C	0.726
3	C	0.647
4	H	-0.239
5	H	-0.178
6	H	-0.179
7	H	-0.244
8	H	-0.248
9	H	-0.466
10	H	-0.480

	x	y	z	Total
	-0.236	0.250	0.024	0.344
CHELPG
AIM
ESP

	x	y	z
x	7.055	-0.181	-0.011
y	-0.181	6.231	0.019
z	-0.011	0.019	5.698

<r²>	60.075
(<r²>)^1/2	7.751

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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