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	hartrees
Energy at 0K	-118.488917
Energy at 298.15K
HF Energy	-118.488917
Nuclear repulsion energy	76.163611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3266	12.18
2	A	3162	3162	15.19
3	A	3130	3130	26.75
4	A	3124	3124	31.39
5	A	3053	3053	26.23
6	A	3036	3036	18.69
7	A	2967	2967	28.48
8	A	1504	1504	4.02
9	A	1497	1497	7.27
10	A	1467	1467	4.04
11	A	1466	1466	1.47
12	A	1410	1410	3.16
13	A	1365	1365	1.63
14	A	1271	1271	0.09
15	A	1176	1176	0.17
16	A	1105	1105	0.23
17	A	1052	1052	1.19
18	A	928	928	1.70
19	A	893	893	0.19
20	A	758	758	0.89
21	A	483	483	49.98
22	A	371	371	1.85
23	A	244	244	0.02
24	A	89	89	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.295	-0.294	-0.025
C2	0.080	0.551	0.040
C3	-1.219	-0.240	-0.029
H4	-2.087	0.416	0.022
H5	-1.281	-0.807	-0.958
H6	-1.287	-0.950	0.797
H7	0.088	1.144	0.966
H8	0.106	1.295	-0.763
H9	2.265	0.142	-0.223
H10	1.258	-1.340	0.245

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4814	2.5143	3.4565	2.7877	2.7884	2.1231	2.1175	1.0809	1.0816
C2	1.4814		1.5220	2.1713	2.1662	2.1667	1.1006	1.0952	2.2383	2.2375
C3	2.5143	1.5220		1.0901	1.0906	1.0911	2.1486	2.1566	3.5095	2.7236
H4	3.4565	2.1713	1.0901		1.7629	1.7629	2.4813	2.4897	4.3674	3.7849
H5	2.7877	2.1662	1.0906	1.7629		1.7612	3.0643	2.5261	3.7434	2.8598
H6	2.7884	2.1667	1.0911	1.7629	1.7612		2.5115	3.0685	3.8532	2.6333
H7	2.1231	1.1006	2.1486	2.4813	3.0643	2.5115		1.7365	2.6750	2.8393
H8	2.1175	1.0952	2.1566	2.4897	2.5261	3.0685	1.7365		2.5066	3.0479
H9	1.0809	2.2383	3.5095	4.3674	3.7434	3.8532	2.6750	2.5066		1.8516
H10	1.0816	2.2375	2.7236	3.7849	2.8598	2.6333	2.8393	3.0479	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.677	C1	C2	H7	109.744
C1	C2	H8	109.619	C2	C1	H9	120.948
C2	C1	H10	120.825	C2	C3	H4	111.385
C2	C3	H5	110.944	C2	C3	H6	110.954
C3	C2	H7	108.970	C3	C2	H8	109.906
H4	C3	H5	107.889	H4	C3	H6	107.847
H5	C3	H6	107.663	H7	C2	H8	104.523
H9	C1	H10	117.794

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.246
2	C	-0.060
3	C	-0.235
4	H	0.077
5	H	0.080
6	H	0.074
7	H	0.065
8	H	0.064
9	H	0.091
10	H	0.090

	x	y	z	Total
	-0.194	0.230	0.105	0.319
CHELPG
AIM
ESP

	x	y	z
x	6.302	-0.133	-0.067
y	-0.133	5.551	-0.009
z	-0.067	-0.009	4.947

<r²>	58.982
(<r²>)^1/2	7.680

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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