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	hartrees
Energy at 0K	-118.521132
Energy at 298.15K	-118.527465
HF Energy	-118.521132
Nuclear repulsion energy	75.950355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3128	13.93
2	A	3135	3033	15.41
3	A	3089	2989	30.33
4	A	3083	2983	35.44
5	A	3025	2927	28.18
6	A	2999	2902	21.00
7	A	2920	2825	30.25
8	A	1504	1455	3.98
9	A	1498	1450	6.56
10	A	1468	1420	2.99
11	A	1464	1417	1.39
12	A	1411	1365	1.92
13	A	1364	1320	2.76
14	A	1269	1228	0.11
15	A	1172	1134	0.15
16	A	1083	1047	0.21
17	A	1052	1018	1.05
18	A	925	895	1.25
19	A	878	849	0.14
20	A	758	733	0.84
21	A	494	478	49.90
22	A	374	362	1.90
23	A	243	235	0.03
24	A	96	93	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.294	-0.032
C2	0.080	0.554	0.055
C3	-1.225	-0.243	-0.041
H4	-2.094	0.410	0.048
H5	-1.292	-0.767	-0.995
H6	-1.287	-0.990	0.754
H7	0.086	1.107	1.006
H8	0.109	1.320	-0.724
H9	2.251	0.127	-0.331
H10	1.295	-1.308	0.345

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4893	2.5270	3.4686	2.8066	2.7924	2.1246	2.1221	1.0813	1.0822
C2	1.4893		1.5321	2.1788	2.1746	2.1761	1.0997	1.0935	2.2467	2.2420
C3	2.5270	1.5321		1.0908	1.0905	1.0914	2.1537	2.1662	3.5083	2.7628
H4	3.4686	2.1788	1.0908		1.7652	1.7630	2.4816	2.5063	4.3713	3.8112
H5	2.8066	2.1746	1.0905	1.7652		1.7624	3.0682	2.5282	3.7141	2.9631
H6	2.7924	2.1761	1.0914	1.7630	1.7624		2.5186	3.0767	3.8652	2.6327
H7	2.1246	1.0997	2.1537	2.4816	3.0682	2.5186		1.7434	2.7267	2.7800
H8	2.1221	1.0935	2.1662	2.5063	2.5282	3.0767	1.7434		2.4828	3.0748
H9	1.0813	2.2467	3.5083	4.3713	3.7141	3.8652	2.7267	2.4828		1.8525
H10	1.0822	2.2420	2.7628	3.8112	2.9631	2.6327	2.7800	3.0748	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.513	C1	C2	H7	109.379
C1	C2	H8	109.540	C2	C1	H9	121.033
C2	C1	H10	120.534	C2	C3	H4	111.223
C2	C3	H5	110.906	C2	C3	H6	110.973
C3	C2	H7	108.723	C3	C2	H8	110.060
H4	C3	H5	108.048	H4	C3	H6	107.790
H5	C3	H6	107.754	H7	C2	H8	105.294
H9	C1	H10	117.802

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

using model chemistry: B3LYPultrafine/aug-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	-0.889
2	C	0.009
3	C	-0.660
4	H	0.182
5	H	0.202
6	H	0.194
7	H	0.172
8	H	0.177
9	H	0.269
10	H	0.345

	x	y	z	Total
	-0.218	0.256	0.105	0.352
CHELPG
AIM
ESP

	x	y	z
x	6.808	-0.134	-0.045
y	-0.134	5.995	0.069
z	-0.045	0.069	5.535

<r²>	59.570
(<r²>)^1/2	7.718

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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