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	hartrees
Energy at 0K	-117.236970
Energy at 298.15K
HF Energy	-116.978316
Nuclear repulsion energy	75.267870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3302	3302
2	A	3192	3192
3	A	3166	3166
4	A	3158	3158
5	A	3106	3106
6	A	3086	3086
7	A	3035	3035
8	A	1606	1606
9	A	1602	1602
10	A	1581	1581
11	A	1550	1550
12	A	1490	1490
13	A	1418	1418
14	A	1352	1352
15	A	1234	1234
16	A	1120	1120
17	A	1066	1066
18	A	967	967
19	A	883	883
20	A	793	793
21	A	470	470
22	A	381	381
23	A	258	258
24	A	138	138

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	-0.300	-0.043
C2	0.079	0.571	0.068
C3	-1.234	-0.255	-0.047
H4	-2.111	0.396	0.036
H5	-1.270	-0.770	-1.011
H6	-1.280	-1.005	0.750
H7	0.075	1.109	1.030
H8	0.097	1.336	-0.719
H9	2.250	0.107	-0.390
H10	1.323	-1.270	0.441

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5110	2.5428	3.4903	2.7941	2.7977	2.1579	2.1444	1.0834	1.0844
C2	1.5110		1.5549	2.1967	2.1869	2.1901	1.1022	1.0970	2.2676	2.2536
C3	2.5428	1.5549		1.0952	1.0944	1.0955	2.1752	2.1800	3.5200	2.7948
H4	3.4903	2.1967	1.0952		1.7792	1.7786	2.5045	2.5155	4.3917	3.8388
H5	2.7941	2.1869	1.0944	1.7792		1.7765	3.0832	2.5279	3.6810	3.0146
H6	2.7977	2.1901	1.0955	1.7786	1.7765		2.5268	3.0877	3.8734	2.6354
H7	2.1579	1.1022	2.1752	2.5045	3.0832	2.5268		1.7633	2.7843	2.7501
H8	2.1444	1.0970	2.1800	2.5155	2.5279	3.0877	1.7633		2.5009	3.1047
H9	1.0834	2.2676	3.5200	4.3917	3.6810	3.8734	2.7843	2.5009		1.8565
H10	1.0844	2.2536	2.7948	3.8388	3.0146	2.6354	2.7501	3.1047	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.061	C1	C2	H7	110.360
C1	C2	H8	109.600	C2	C1	H9	120.980
C2	C1	H10	119.621	C2	C3	H4	110.775
C2	C3	H5	110.056	C2	C3	H6	110.243
C3	C2	H7	108.696	C3	C2	H8	109.365
H4	C3	H5	108.699	H4	C3	H6	108.568
H5	C3	H6	108.441	H7	C2	H8	106.602
H9	C1	H10	117.833

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

using model chemistry: ROMP2/3-21G

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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Number	Element	Mulliken
1	C	-0.366
2	C	-0.482
3	C	-0.571
4	H	0.198
5	H	0.203
6	H	0.196
7	H	0.213
8	H	0.213
9	H	0.199
10	H	0.196

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	60.107
(<r²>)^1/2	7.753

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

using model chemistry: ROMP2/3-21G

States and conformations

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