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	hartrees
Energy at 0K	-117.242473
Energy at 298.15K
HF Energy	-116.981855
Nuclear repulsion energy	75.271120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3151	16.10
2	A	3190	3046	13.58
3	A	3166	3023	27.36
4	A	3158	3015	30.76
5	A	3106	2966	13.68
6	A	3086	2946	17.82
7	A	3033	2896	22.96
8	A	1607	1534	3.83
9	A	1602	1530	5.56
10	A	1582	1510	2.30
11	A	1549	1479	0.63
12	A	1491	1423	2.97
13	A	1418	1354	0.69
14	A	1352	1291	0.28
15	A	1233	1177	0.55
16	A	1122	1071	1.48
17	A	1066	1018	0.32
18	A	967	923	2.35
19	A	883	843	0.24
20	A	794	758	2.44
21	A	471	450	41.28
22	A	383	365	7.19
23	A	259	247	0.25
24	A	137	131	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	-0.299	-0.041
C2	0.078	0.571	0.067
C3	-1.234	-0.255	-0.047
H4	-2.111	0.396	0.035
H5	-1.270	-0.772	-1.010
H6	-1.281	-1.004	0.751
H7	0.074	1.111	1.028
H8	0.097	1.335	-0.720
H9	2.251	0.106	-0.391
H10	1.321	-1.274	0.435

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5111	2.5429	3.4904	2.7945	2.7979	2.1580	2.1444	1.0835	1.0845
C2	1.5111		1.5546	2.1964	2.1868	2.1898	1.1021	1.0969	2.2683	2.2546
C3	2.5429	1.5546		1.0951	1.0942	1.0953	2.1747	2.1798	3.5201	2.7925
H4	3.4904	2.1964	1.0951		1.7788	1.7783	2.5042	2.5153	4.3919	3.8375
H5	2.7945	2.1868	1.0942	1.7788		1.7762	3.0829	2.5282	3.6808	3.0085
H6	2.7979	2.1898	1.0953	1.7783	1.7762		2.5263	3.0874	3.8737	2.6347
H7	2.1580	1.1021	2.1747	2.5042	3.0829	2.5263		1.7628	2.7858	2.7554
H8	2.1444	1.0969	2.1798	2.5153	2.5282	3.0874	1.7628		2.5011	3.1041
H9	1.0835	2.2683	3.5201	4.3919	3.6808	3.8737	2.7858	2.5011		1.8573
H10	1.0845	2.2546	2.7925	3.8375	3.0085	2.6347	2.7554	3.1041	1.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.080	C1	C2	H7	110.359
C1	C2	H8	109.598	C2	C1	H9	121.027
C2	C1	H10	119.694	C2	C3	H4	110.790
C2	C3	H5	110.079	C2	C3	H6	110.249
C3	C2	H7	108.687	C3	C2	H8	109.383
H4	C3	H5	108.680	H4	C3	H6	108.554
H5	C3	H6	108.429	H7	C2	H8	106.574
H9	C1	H10	117.890

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

using model chemistry: MP2=FULL/3-21G

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

using model chemistry: MP2=FULL/3-21G

States and conformations

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