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	hartrees
Energy at 0K	-118.521132
Energy at 298.15K
HF Energy	-118.521132
Nuclear repulsion energy	75.947932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3128	14.02
2	A	3136	3034	15.37
3	A	3090	2989	30.36
4	A	3084	2984	35.84
5	A	3026	2927	28.36
6	A	3002	2905	20.54
7	A	2920	2825	30.36
8	A	1504	1455	3.98
9	A	1498	1449	6.57
10	A	1468	1421	2.33
11	A	1465	1417	1.95
12	A	1410	1364	1.89
13	A	1363	1319	2.74
14	A	1269	1228	0.11
15	A	1172	1134	0.17
16	A	1083	1047	0.20
17	A	1052	1018	1.06
18	A	925	894	1.26
19	A	879	850	0.13
20	A	757	732	0.90
21	A	495	479	49.76
22	A	375	362	2.07
23	A	243	235	0.04
24	A	97	94	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	-0.294	-0.026
C2	0.081	0.551	0.044
C3	-1.226	-0.241	-0.033
H4	-2.092	0.416	0.053
H5	-1.302	-0.778	-0.979
H6	-1.284	-0.976	0.772
H7	0.087	1.133	0.979
H8	0.108	1.305	-0.750
H9	2.264	0.138	-0.261
H10	1.275	-1.332	0.274

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4853	2.5278	3.4675	2.8151	2.7905	2.1264	2.1220	1.0807	1.0815
C2	1.4853		1.5302	2.1772	2.1746	2.1738	1.1018	1.0953	2.2423	2.2411
C3	2.5278	1.5302		1.0905	1.0909	1.0916	2.1530	2.1641	3.5178	2.7454
H4	3.4675	2.1772	1.0905		1.7650	1.7630	2.4732	2.5046	4.3759	3.7999
H5	2.8151	2.1746	1.0909	1.7650		1.7625	3.0691	2.5265	3.7518	2.9188
H6	2.7905	2.1738	1.0916	1.7630	1.7625		2.5238	3.0752	3.8596	2.6310
H7	2.1264	1.1018	2.1530	2.4732	3.0691	2.5238		1.7377	2.6965	2.8263
H8	2.1220	1.0953	2.1641	2.5046	2.5265	3.0752	1.7377		2.4998	3.0600
H9	1.0807	2.2423	3.5178	4.3759	3.7518	3.8596	2.6965	2.4998		1.8510
H10	1.0815	2.2411	2.7454	3.7999	2.9188	2.6310	2.8263	3.0600	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.904	C1	C2	H7	109.666
C1	C2	H8	109.706	C2	C1	H9	121.005
C2	C1	H10	120.837	C2	C3	H4	111.243
C2	C3	H5	111.015	C2	C3	H6	110.905
C3	C2	H7	108.675	C3	C2	H8	109.923
H4	C3	H5	108.015	H4	C3	H6	107.793
H5	C3	H6	107.719	H7	C2	H8	104.543
H9	C1	H10	117.749

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

using model chemistry: B3LYP/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	-0.661
4	H	0.184
5	H	0.203
6	H	0.193
7	H	0.171
8	H	0.176
9	H	0.270
10	H	0.344

	x	y	z	Total
	-0.217	0.256	0.108	0.353
CHELPG
AIM
ESP

	x	y	z
x	6.812	-0.133	-0.047
y	-0.133	5.994	0.072
z	-0.047	0.072	5.536

<r²>	59.573
(<r²>)^1/2	7.718

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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