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	hartrees
Energy at 0K	-118.483165
Energy at 298.15K
HF Energy	-118.483165
Nuclear repulsion energy	76.129234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3262	12.85
2	A	3157	3157	15.83
3	A	3128	3128	29.77
4	A	3121	3121	32.07
5	A	3050	3050	25.66
6	A	3031	3031	21.50
7	A	2974	2974	29.02
8	A	1505	1505	6.93
9	A	1503	1503	4.09
10	A	1473	1473	4.67
11	A	1471	1471	1.83
12	A	1416	1416	3.74
13	A	1375	1375	1.49
14	A	1278	1278	0.05
15	A	1175	1175	0.06
16	A	1102	1102	0.26
17	A	1057	1057	1.18
18	A	933	933	1.47
19	A	893	893	0.23
20	A	767	767	0.47
21	A	509	509	48.03
22	A	383	383	0.78
23	A	244	244	0.33
24	A	176	176	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.296	-0.296	-0.017
C2	0.081	0.554	0.027
C3	-1.220	-0.240	-0.020
H4	-2.087	0.418	0.014
H5	-1.281	-0.828	-0.936
H6	-1.284	-0.929	0.823
H7	0.093	1.170	0.937
H8	0.105	1.277	-0.795
H9	2.274	0.144	-0.152
H10	1.235	-1.360	0.165

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4836	2.5165	3.4579	2.7875	2.7868	2.1227	2.1207	1.0802	1.0810
C2	1.4836		1.5246	2.1722	2.1661	2.1674	1.0992	1.0951	2.2379	2.2391
C3	2.5165	1.5246		1.0894	1.0903	1.0905	2.1516	2.1584	3.5169	2.7045
H4	3.4579	2.1722	1.0894		1.7624	1.7645	2.4843	2.4899	4.3725	3.7711
H5	2.7875	2.1661	1.0903	1.7624		1.7617	3.0644	2.5244	3.7675	2.7973
H6	2.7868	2.1674	1.0905	1.7645	1.7617		2.5139	3.0688	3.8421	2.6397
H7	2.1227	1.0992	2.1516	2.4843	3.0644	2.5139		1.7357	2.6444	2.8812
H8	2.1207	1.0951	2.1584	2.4899	2.5244	3.0688	1.7357		2.5296	3.0248
H9	1.0802	2.2379	3.5169	4.3725	3.7675	3.8421	2.6444	2.5296		1.8544
H10	1.0810	2.2391	2.7045	3.7711	2.7973	2.6397	2.8812	3.0248	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.550	C1	C2	H7	109.644
C1	C2	H8	109.730	C2	C1	H9	120.788
C2	C1	H10	120.837	C2	C3	H4	111.310
C2	C3	H5	110.770	C2	C3	H6	110.860
C3	C2	H7	109.102	C3	C2	H8	109.869
H4	C3	H5	107.906	H4	C3	H6	108.081
H5	C3	H6	107.773	H7	C2	H8	104.558
H9	C1	H10	118.197

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

using model chemistry: wB97X-D/cc-pVQZ

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	-0.129
2	C	0.048
3	C	0.015
4	H	-0.006
5	H	-0.002
6	H	-0.006
7	H	0.001
8	H	-0.000
9	H	0.048
10	H	0.031

	x	y	z	Total
	-0.204	0.230	0.067	0.315
CHELPG
AIM
ESP

	x	y	z
x	6.364	-0.116	-0.042
y	-0.116	5.666	-0.003
z	-0.042	-0.003	5.024

<r²>	58.994
(<r²>)^1/2	7.681

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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