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	hartrees
Energy at 0K	-118.333697
Energy at 298.15K
HF Energy	-118.192837
Nuclear repulsion energy	75.611380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3277	13.75
2	A	3166	3166	16.49
3	A	3131	3131	30.64
4	A	3125	3125	35.62
5	A	3050	3050	27.40
6	A	3044	3044	21.24
7	A	2972	2972	31.78
8	A	1493	1493	2.84
9	A	1485	1485	6.17
10	A	1470	1470	1.46
11	A	1456	1456	2.60
12	A	1400	1400	2.31
13	A	1354	1354	2.83
14	A	1263	1263	0.10
15	A	1172	1172	0.17
16	A	1099	1099	0.19
17	A	1045	1045	1.03
18	A	924	924	1.03
19	A	888	888	0.10
20	A	755	755	0.60
21	A	485	485	48.64
22	A	373	373	1.91
23	A	249	249	0.02
24	A	89	89	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	-0.296	-0.025
C2	0.079	0.557	0.041
C3	-1.226	-0.244	-0.030
H4	-2.101	0.418	0.021
H5	-1.285	-0.814	-0.968
H6	-1.292	-0.958	0.804
H7	0.085	1.151	0.976
H8	0.105	1.304	-0.770
H9	2.280	0.142	-0.230
H10	1.266	-1.350	0.250

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4937	2.5306	3.4796	2.8036	2.8042	2.1401	2.1332	1.0891	1.0898
C2	1.4937		1.5330	2.1851	2.1810	2.1810	1.1081	1.1027	2.2561	2.2554
C3	2.5306	1.5330		1.0984	1.0989	1.0994	2.1628	2.1716	3.5330	2.7406
H4	3.4796	2.1851	1.0984		1.7780	1.7776	2.4962	2.5061	4.3974	3.8098
H5	2.8036	2.1810	1.0989	1.7780		1.7769	3.0849	2.5409	3.7638	2.8767
H6	2.8042	2.1810	1.0994	1.7776	1.7769		2.5249	3.0894	3.8778	2.6463
H7	2.1401	1.1081	2.1628	2.4962	3.0849	2.5249		1.7529	2.7003	2.8593
H8	2.1332	1.1027	2.1716	2.5061	2.5409	3.0894	1.7529		2.5243	3.0704
H9	1.0891	2.2561	3.5330	4.3974	3.7638	3.8778	2.7003	2.5243		1.8661
H10	1.0898	2.2554	2.7406	3.8098	2.8767	2.6463	2.8593	3.0704	1.8661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.454	C1	C2	H7	109.790
C1	C2	H8	109.567	C2	C1	H9	120.936
C2	C1	H10	120.819	C2	C3	H4	111.204
C2	C3	H5	110.845	C2	C3	H6	110.818
C3	C2	H7	108.886	C3	C2	H8	109.882
H4	C3	H5	108.027	H4	C3	H6	107.955
H5	C3	H6	107.858	H7	C2	H8	104.910
H9	C1	H10	117.842

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.643
2	C	0.602
3	C	0.662
4	H	-0.226
5	H	-0.183
6	H	-0.192
7	H	-0.234
8	H	-0.253
9	H	-0.408
10	H	-0.412

	x	y	z	Total
	-0.200	0.241	0.101	0.329
CHELPG
AIM
ESP

	x	y	z
x	6.731	-0.121	-0.043
y	-0.121	5.952	0.049
z	-0.043	0.049	5.483

<r²>	59.971
(<r²>)^1/2	7.744

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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