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	hartrees
Energy at 0K	-2663.154361
Energy at 298.15K
HF Energy	-2663.154361
Nuclear repulsion energy	235.898101

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.809	0.000
C2	1.536	0.626	0.000
C3	2.258	1.992	0.000
Br4	-0.947	-0.869	0.000
H5	-0.308	1.378	0.889
H6	-0.308	1.378	-0.889
H7	1.832	0.048	0.886
H8	1.832	0.048	-0.886
H9	3.345	1.848	0.000
H10	1.985	2.572	-0.889
H11	1.985	2.572	0.889

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5471	2.5494	1.9268	1.0995	1.0995	2.1728	2.1728	3.5021	2.7995	2.7995
C2	1.5471		1.5454	2.8980	2.1813	2.1813	1.0985	1.0985	2.1826	2.1860	2.1860
C3	2.5494	1.5454		4.2962	2.7850	2.7850	2.1786	2.1786	1.0957	1.0959	1.0959
Br4	1.9268	2.8980	4.2962		2.4992	2.4992	3.0573	3.0573	5.0789	4.6069	4.6069
H5	1.0995	2.1813	2.7850	2.4992		1.7785	2.5196	3.0824	3.7888	3.1379	2.5856
H6	1.0995	2.1813	2.7850	2.4992	1.7785		3.0824	2.5196	3.7888	2.5856	3.1379
H7	2.1728	1.0985	2.1786	3.0573	2.5196	3.0824		1.7727	2.5125	3.0893	2.5283
H8	2.1728	1.0985	2.1786	3.0573	3.0824	2.5196	1.7727		2.5125	2.5283	3.0893
H9	3.5021	2.1826	1.0957	5.0789	3.7888	3.7888	2.5125	2.5125		1.7784	1.7784
H10	2.7995	2.1860	1.0959	4.6069	3.1379	2.5856	3.0893	2.5283	1.7784		1.7777
H11	2.7995	2.1860	1.0959	4.6069	2.5856	3.1379	2.5283	3.0893	1.7784	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.048	C1	C2	H7	109.253
C1	C2	H8	109.253	C2	C1	Br4	112.609
C2	C1	H5	109.859	C2	C1	H6	109.859
C2	C3	H9	110.298	C2	C3	H10	110.558
C2	C3	H11	110.558	C3	C2	H7	109.817
C3	C2	H8	109.817	Br4	C1	H5	108.214
Br4	C1	H6	108.214	H5	C1	H6	107.956
H7	C2	H8	107.582	H9	C3	H10	108.479
H9	C3	H11	108.479	H10	C3	H11	108.399

Number	Element	Mulliken
1	C	-0.175
2	C	-0.122
3	C	-0.210
4	Br	-0.036
5	H	0.087
6	H	0.087
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.071
11	H	0.071

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)

using model chemistry: M06-2X/STO-3G

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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<r²>	206.046
(<r²>)^1/2	14.354

All results from a given calculation for CH3CH2CH2Br (n-propyl bromide)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)