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	hartrees
Energy at 0K	-117.796609
Energy at 298.15K
HF Energy	-117.796609
Nuclear repulsion energy	76.162214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3144	9.27
2	A	3096	3038	11.20
3	A	3083	3026	14.87
4	A	3072	3014	20.02
5	A	2989	2934	20.41
6	A	2944	2889	17.72
7	A	2862	2808	24.78
8	A	1453	1425	3.90
9	A	1439	1412	8.72
10	A	1413	1387	4.78
11	A	1395	1369	4.98
12	A	1357	1331	6.42
13	A	1308	1284	0.47
14	A	1204	1182	0.46
15	A	1143	1121	0.32
16	A	1108	1087	1.17
17	A	996	978	1.05
18	A	915	898	2.40
19	A	875	858	1.37
20	A	724	711	1.95
21	A	467	458	51.30
22	A	363	356	2.13
23	A	249	245	0.15
24	A	94	93	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.284	-0.294	-0.022
C2	0.083	0.548	0.032
C3	-1.210	-0.237	-0.025
H4	-2.095	0.416	0.049
H5	-1.283	-0.804	-0.968
H6	-1.260	-0.966	0.801
H7	0.090	1.168	0.961
H8	0.110	1.305	-0.780
H9	2.275	0.138	-0.185
H10	1.224	-1.362	0.210

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4674	2.4941	3.4526	2.7822	2.7570	2.1281	2.1232	1.0936	1.0949
C2	1.4674		1.5134	2.1817	2.1663	2.1651	1.1169	1.1105	2.2407	2.2322
C3	2.4941	1.5134		1.1017	1.1025	1.1035	2.1534	2.1651	3.5086	2.6917
H4	3.4526	2.1817	1.1017		1.7832	1.7807	2.4845	2.5175	4.3847	3.7682
H5	2.7822	2.1663	1.1025	1.7832		1.7769	3.0815	2.5340	3.7626	2.8252
H6	2.7570	2.1651	1.1035	1.7807	1.7769		2.5307	3.0878	3.8327	2.5842
H7	2.1281	1.1169	2.1534	2.4845	3.0815	2.5307		1.7464	2.6737	2.8730
H8	2.1232	1.1105	2.1651	2.5175	2.5340	3.0878	1.7464		2.5306	3.0552
H9	1.0936	2.2407	3.5086	4.3847	3.7626	3.8327	2.6737	2.5306		1.8738
H10	1.0949	2.2322	2.6917	3.7682	2.8252	2.5842	2.8730	3.0552	1.8738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.578	C1	C2	H7	110.125
C1	C2	H8	110.127	C2	C1	H9	121.382
C2	C1	H10	120.494	C2	C3	H4	112.121
C2	C3	H5	110.836	C2	C3	H6	110.682
C3	C2	H7	108.977	C3	C2	H8	110.264
H4	C3	H5	107.997	H4	C3	H6	107.699
H5	C3	H6	107.315	H7	C2	H8	103.267
H9	C1	H10	117.789

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

using model chemistry: LSDA/6-31G**

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	-0.277
2	C	-0.258
3	C	-0.433
4	H	0.137
5	H	0.147
6	H	0.143
7	H	0.147
8	H	0.144
9	H	0.124
10	H	0.126

	x	y	z	Total
	-0.219	0.238	0.099	0.338
CHELPG
AIM
ESP

	x	y	z
x	5.647	-0.206	-0.133
y	-0.206	5.071	-0.094
z	-0.133	-0.094	4.023

<r²>	58.528
(<r²>)^1/2	7.650

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

using model chemistry: LSDA/6-31G**

States and conformations

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