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	hartrees
Energy at 0K	-118.454031
Energy at 298.15K
HF Energy	-118.454031
Nuclear repulsion energy	75.912141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3129	14.01
2	A	3180	3027	16.80
3	A	3149	2997	28.57
4	A	3143	2992	34.82
5	A	3064	2917	32.48
6	A	3062	2915	18.34
7	A	2982	2838	31.98
8	A	1513	1440	5.16
9	A	1505	1433	8.87
10	A	1477	1406	0.11
11	A	1474	1403	5.40
12	A	1419	1350	4.40
13	A	1366	1300	1.89
14	A	1272	1211	0.19
15	A	1179	1122	0.28
16	A	1107	1054	0.28
17	A	1054	1003	1.15
18	A	931	886	2.10
19	A	896	853	0.26
20	A	758	722	1.23
21	A	485	462	64.74
22	A	371	353	3.28
23	A	250	238	0.06
24	A	105	100	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.293	-0.028
C2	0.079	0.553	0.048
C3	-1.222	-0.243	-0.035
H4	-2.094	0.414	0.025
H5	-1.282	-0.797	-0.976
H6	-1.291	-0.967	0.783
H7	0.084	1.131	0.988
H8	0.105	1.309	-0.747
H9	2.263	0.137	-0.277
H10	1.277	-1.329	0.295

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4873	2.5223	3.4673	2.7957	2.7973	2.1308	2.1243	1.0841	1.0850
C2	1.4873		1.5273	2.1778	2.1729	2.1741	1.1035	1.0976	2.2472	2.2446
C3	2.5223	1.5273		1.0933	1.0936	1.0943	2.1536	2.1627	3.5142	2.7450
H4	3.4673	2.1778	1.0933		1.7682	1.7678	2.4871	2.4968	4.3766	3.8049
H5	2.7957	2.1729	1.0936	1.7682		1.7667	3.0721	2.5323	3.7318	2.9062
H6	2.7973	2.1741	1.0943	1.7678	1.7667		2.5167	3.0774	3.8699	2.6395
H7	2.1308	1.1035	2.1536	2.4871	3.0721	2.5167		1.7440	2.7092	2.8208
H8	2.1243	1.0976	2.1627	2.4968	2.5323	3.0774	1.7440		2.5006	3.0692
H9	1.0841	2.2472	3.5142	4.3766	3.7318	3.8699	2.7092	2.5006		1.8568
H10	1.0850	2.2446	2.7450	3.8049	2.9062	2.6395	2.8208	3.0692	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.579	C1	C2	H7	109.772
C1	C2	H8	109.608	C2	C1	H9	121.029
C2	C1	H10	120.715	C2	C3	H4	111.334
C2	C3	H5	110.926	C2	C3	H6	110.984
C3	C2	H7	108.829	C3	C2	H8	109.880
H4	C3	H5	107.908	H4	C3	H6	107.829
H5	C3	H6	107.705	H7	C2	H8	104.801
H9	C1	H10	117.742

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.310
2	C	-0.270
3	C	-0.583
4	H	0.166
5	H	0.173
6	H	0.167
7	H	0.175
8	H	0.171
9	H	0.157
10	H	0.155

	x	y	z	Total
	-0.205	0.250	0.133	0.350
CHELPG
AIM
ESP

	x	y	z
x	5.910	-0.155	-0.066
y	-0.155	5.291	0.032
z	-0.066	0.032	4.844

<r²>	59.375
(<r²>)^1/2	7.706

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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