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	hartrees
Energy at 0K	-118.159059
Energy at 298.15K
HF Energy	-117.679142
Nuclear repulsion energy	76.298531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3348	11.83
2	A	3243	3243	13.02
3	A	3202	3202	31.03
4	A	3197	3197	37.38
5	A	3136	3136	17.67
6	A	3126	3126	24.18
7	A	3070	3070	30.01
8	A	1562	1562	3.29
9	A	1555	1555	6.20
10	A	1533	1533	0.33
11	A	1530	1530	2.59
12	A	1471	1471	2.26
13	A	1419	1419	2.09
14	A	1326	1326	0.14
15	A	1221	1221	0.35
16	A	1127	1127	0.13
17	A	1096	1096	1.21
18	A	956	956	0.95
19	A	918	918	0.09
20	A	786	786	0.59
21	A	477	477	47.78
22	A	379	379	3.41
23	A	260	260	0.03
24	A	129	129	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.294	-0.295	-0.033
C2	0.076	0.557	0.048
C3	-1.215	-0.244	-0.034
H4	-2.083	0.402	0.027
H5	-1.270	-0.793	-0.968
H6	-1.275	-0.963	0.777
H7	0.083	1.125	0.980
H8	0.100	1.301	-0.745
H9	2.252	0.133	-0.262
H10	1.267	-1.316	0.302

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4885	2.5098	3.4490	2.7743	2.7746	2.1230	2.1166	1.0741	1.0750
C2	1.4885		1.5223	2.1651	2.1604	2.1602	1.0919	1.0871	2.2385	2.2343
C3	2.5098	1.5223		1.0842	1.0846	1.0852	2.1428	2.1503	3.4954	2.7244
H4	3.4490	2.1651	1.0842		1.7554	1.7551	2.4751	2.4840	4.3535	3.7752
H5	2.7743	2.1604	1.0846	1.7554		1.7535	3.0508	2.5125	3.7097	2.8844
H6	2.7746	2.1602	1.0852	1.7551	1.7535		2.4987	3.0545	3.8362	2.6094
H7	2.1230	1.0919	2.1428	2.4751	3.0508	2.4987		1.7342	2.6888	2.7965
H8	2.1166	1.0871	2.1503	2.4840	2.5125	3.0545	1.7342		2.4960	3.0507
H9	1.0741	2.2385	3.4954	4.3535	3.7097	3.8362	2.6888	2.4960		1.8407
H10	1.0750	2.2343	2.7244	3.7752	2.8844	2.6094	2.7965	3.0507	1.8407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.936	C1	C2	H7	109.767
C1	C2	H8	109.537	C2	C1	H9	120.890
C2	C1	H10	120.430	C2	C3	H4	111.223
C2	C3	H5	110.821	C2	C3	H6	110.768
C3	C2	H7	108.994	C3	C2	H8	109.862
H4	C3	H5	108.068	H4	C3	H6	108.005
H5	C3	H6	107.825	H7	C2	H8	105.474
H9	C1	H10	117.855

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

using model chemistry: CISD/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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All results from a given calculation for C3H7 (n-Propyl radical)

using model chemistry: CISD/Def2TZVPP

States and conformations

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