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	hartrees
Energy at 0K	-118.474912
Energy at 298.15K
HF Energy	-118.474912
Nuclear repulsion energy	76.111801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3262	13.19
2	A	3158	3158	16.06
3	A	3127	3127	30.03
4	A	3121	3121	31.96
5	A	3050	3050	25.80
6	A	3031	3031	21.13
7	A	2975	2975	28.75
8	A	1504	1504	7.23
9	A	1503	1503	3.88
10	A	1473	1473	4.45
11	A	1470	1470	1.90
12	A	1415	1415	3.64
13	A	1374	1374	1.70
14	A	1278	1278	0.04
15	A	1174	1174	0.05
16	A	1100	1100	0.28
17	A	1057	1057	1.14
18	A	933	933	1.33
19	A	891	891	0.23
20	A	767	767	0.43
21	A	502	502	51.44
22	A	382	382	0.93
23	A	242	242	0.27
24	A	165	165	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.296	-0.296	-0.017
C2	0.081	0.554	0.026
C3	-1.220	-0.240	-0.019
H4	-2.087	0.419	0.014
H5	-1.281	-0.830	-0.935
H6	-1.284	-0.928	0.825
H7	0.094	1.171	0.936
H8	0.105	1.276	-0.797
H9	2.275	0.144	-0.147
H10	1.234	-1.361	0.161

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4840	2.5170	3.4585	2.7879	2.7872	2.1228	2.1212	1.0805	1.0813
C2	1.4840		1.5250	2.1725	2.1667	2.1678	1.0993	1.0955	2.2387	2.2394
C3	2.5170	1.5250		1.0898	1.0906	1.0909	2.1522	2.1590	3.5180	2.7035
H4	3.4585	2.1725	1.0898		1.7631	1.7652	2.4850	2.4903	4.3737	3.7706
H5	2.7879	2.1667	1.0906	1.7631		1.7625	3.0652	2.5250	3.7699	2.7942
H6	2.7872	2.1678	1.0909	1.7652	1.7625		2.5142	3.0695	3.8421	2.6400
H7	2.1228	1.0993	2.1522	2.4850	3.0652	2.5142		1.7365	2.6430	2.8832
H8	2.1212	1.0955	2.1590	2.4903	2.5250	3.0695	1.7365		2.5319	3.0239
H9	1.0805	2.2387	3.5180	4.3737	3.7699	3.8421	2.6430	2.5319		1.8553
H10	1.0813	2.2394	2.7035	3.7706	2.7942	2.6400	2.8832	3.0239	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.539	C1	C2	H7	109.618
C1	C2	H8	109.723	C2	C1	H9	120.795
C2	C1	H10	120.798	C2	C3	H4	111.288
C2	C3	H5	110.767	C2	C3	H6	110.847
C3	C2	H7	109.114	C3	C2	H8	109.870
H4	C3	H5	107.920	H4	C3	H6	108.094
H5	C3	H6	107.788	H7	C2	H8	104.592
H9	C1	H10	118.233

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

using model chemistry: wB97X-D/daug-cc-pVTZ

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	-2.130
2	C	0.326
3	C	-1.275
4	H	0.345
5	H	0.391
6	H	0.389
7	H	0.317
8	H	0.430
9	H	0.522
10	H	0.687

	x	y	z	Total
	-0.221	0.246	0.070	0.338
CHELPG
AIM
ESP

	x	y	z
x	6.591	-0.119	-0.027
y	-0.119	5.900	0.034
z	-0.027	0.034	5.435

<r²>	59.064
(<r²>)^1/2	7.685

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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