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	hartrees
Energy at 0K	-118.434170
Energy at 298.15K
HF Energy	-118.434170
Nuclear repulsion energy	75.644956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3143	12.51
2	A	3145	3035	15.52
3	A	3128	3019	24.93
4	A	3122	3013	31.43
5	A	3041	2934	26.84
6	A	3033	2927	23.17
7	A	2947	2844	33.99
8	A	1475	1424	3.20
9	A	1466	1415	6.14
10	A	1439	1389	0.43
11	A	1435	1385	3.67
12	A	1391	1342	1.86
13	A	1345	1298	2.57
14	A	1254	1210	0.25
15	A	1163	1122	0.20
16	A	1105	1067	0.21
17	A	1038	1001	1.18
18	A	921	889	1.84
19	A	888	857	0.25
20	A	750	724	1.52
21	A	468	452	39.23
22	A	367	354	2.40
23	A	253	244	0.02
24	A	116	112	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	-0.294	-0.033
C2	0.079	0.550	0.049
C3	-1.225	-0.241	-0.035
H4	-2.102	0.421	0.029
H5	-1.290	-0.797	-0.984
H6	-1.298	-0.974	0.785
H7	0.087	1.131	0.997
H8	0.106	1.319	-0.746
H9	2.273	0.147	-0.270
H10	1.285	-1.335	0.303

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4879	2.5273	3.4790	2.8068	2.8089	2.1373	2.1313	1.0928	1.0939
C2	1.4879		1.5275	2.1854	2.1810	2.1821	1.1127	1.1062	2.2528	2.2522
C3	2.5273	1.5275		1.1012	1.1019	1.1025	2.1611	2.1705	3.5271	2.7589
H4	3.4790	2.1854	1.1012		1.7803	1.7793	2.4971	2.5065	4.3939	3.8255
H5	2.8068	2.1810	1.1019	1.7803		1.7780	3.0891	2.5470	3.7550	2.9292
H6	2.8089	2.1821	1.1025	1.7793	1.7780		2.5291	3.0942	3.8886	2.6523
H7	2.1373	1.1127	2.1611	2.4971	3.0891	2.5291		1.7530	2.7111	2.8284
H8	2.1313	1.1062	2.1705	2.5065	2.5470	3.0942	1.7530		2.5092	3.0883
H9	1.0928	2.2528	3.5271	4.3939	3.7550	3.8886	2.7111	2.5092		1.8714
H10	1.0939	2.2522	2.7589	3.8255	2.9292	2.6523	2.8284	3.0883	1.8714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.879	C1	C2	H7	109.694
C1	C2	H8	109.617	C2	C1	H9	120.844
C2	C1	H10	120.701	C2	C3	H4	111.448
C2	C3	H5	111.060	C2	C3	H6	111.109
C3	C2	H7	108.867	C3	C2	H8	109.973
H4	C3	H5	107.826	H4	C3	H6	107.694
H5	C3	H6	107.526	H7	C2	H8	104.377
H9	C1	H10	117.696

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

using model chemistry: B3PW91/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	-0.113
2	C	-0.110
3	C	-0.092
4	H	0.039
5	H	0.047
6	H	0.045
7	H	0.050
8	H	0.044
9	H	0.044
10	H	0.045

	x	y	z	Total
	-0.174	0.212	0.121	0.300
CHELPG
AIM
ESP

	x	y	z
x	5.749	-0.126	-0.136
y	-0.126	5.087	-0.124
z	-0.136	-0.124	4.204

<r²>	59.440
(<r²>)^1/2	7.710

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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