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	hartrees
Energy at 0K	-118.361068
Energy at 298.15K
HF Energy	-118.361068
Nuclear repulsion energy	75.829590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3133	22.44
2	A	3172	3026	19.31
3	A	3152	3006	31.80
4	A	3146	3000	40.08
5	A	3062	2920	29.10
6	A	3048	2907	25.00
7	A	2960	2823	36.56
8	A	1547	1475	5.97
9	A	1540	1469	8.10
10	A	1515	1445	4.32
11	A	1494	1425	0.98
12	A	1450	1383	4.91
13	A	1390	1325	1.44
14	A	1291	1231	0.40
15	A	1199	1143	0.46
16	A	1125	1073	0.22
17	A	1079	1029	1.16
18	A	949	906	3.38
19	A	905	863	0.33
20	A	779	743	2.39
21	A	493	470	59.09
22	A	375	358	2.72
23	A	244	232	0.02
24	A	92	87	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.294	-0.025
C2	0.080	0.556	0.047
C3	-1.223	-0.244	-0.035
H4	-2.097	0.411	0.021
H5	-1.277	-0.801	-0.975
H6	-1.289	-0.966	0.785
H7	0.078	1.139	0.986
H8	0.104	1.311	-0.750
H9	2.265	0.130	-0.283
H10	1.271	-1.332	0.291

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4883	2.5240	3.4698	2.7936	2.7956	2.1380	2.1290	1.0844	1.0854
C2	1.4883		1.5315	2.1821	2.1746	2.1763	1.1057	1.0989	2.2498	2.2448
C3	2.5240	1.5315		1.0936	1.0938	1.0947	2.1566	2.1660	3.5166	2.7406
H4	3.4698	2.1821	1.0936		1.7701	1.7700	2.4884	2.4997	4.3812	3.8018
H5	2.7936	2.1746	1.0938	1.7701		1.7680	3.0740	2.5333	3.7272	2.8949
H6	2.7956	2.1763	1.0947	1.7700	1.7680		2.5188	3.0797	3.8696	2.6332
H7	2.1380	1.1057	2.1566	2.4884	3.0740	2.5188		1.7455	2.7223	2.8307
H8	2.1290	1.0989	2.1660	2.4997	2.5333	3.0797	1.7455		2.5064	3.0709
H9	1.0844	2.2498	3.5166	4.3812	3.7272	3.8696	2.7223	2.5064		1.8582
H10	1.0854	2.2448	2.7406	3.8018	2.8949	2.6332	2.8307	3.0709	1.8582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.392	C1	C2	H7	110.142
C1	C2	H8	109.833	C2	C1	H9	121.167
C2	C1	H10	120.632	C2	C3	H4	111.360
C2	C3	H5	110.743	C2	C3	H6	110.828
C3	C2	H7	108.647	C3	C2	H8	109.761
H4	C3	H5	108.037	H4	C3	H6	107.961
H5	C3	H6	107.773	H7	C2	H8	104.699
H9	C1	H10	117.824

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

using model chemistry: B1B95/6-31G

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	-0.282
2	C	-0.328
3	C	-0.458
4	H	0.151
5	H	0.159
6	H	0.153
7	H	0.165
8	H	0.161
9	H	0.139
10	H	0.141

	x	y	z	Total
	-0.163	0.192	0.105	0.273
CHELPG
AIM
ESP

	x	y	z
x	5.200	-0.166	-0.177
y	-0.166	4.702	-0.156
z	-0.177	-0.156	3.818

<r²>	59.124
(<r²>)^1/2	7.689

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

using model chemistry: B1B95/6-31G

States and conformations

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