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	hartrees
Energy at 0K	-2692.668530
Energy at 298.15K	-2692.679046
HF Energy	-2692.668530
Nuclear repulsion energy	236.209406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	22.82
2	A'	3116	3116	17.31
3	A'	3095	3095	5.67
4	A'	3072	3072	21.36
5	A'	1532	1532	9.59
6	A'	1516	1516	1.71
7	A'	1504	1504	2.63
8	A'	1436	1436	4.33
9	A'	1384	1384	9.48
10	A'	1275	1275	40.63
11	A'	1136	1136	2.49
12	A'	1061	1061	1.48
13	A'	925	925	10.17
14	A'	676	676	26.11
15	A'	318	318	1.96
16	A'	220	220	1.50
17	A"	3183	3183	11.60
18	A"	3152	3152	27.75
19	A"	3130	3130	0.13
20	A"	1527	1527	11.54
21	A"	1341	1341	0.00
22	A"	1257	1257	0.56
23	A"	1082	1082	3.24
24	A"	877	877	0.00
25	A"	757	757	5.12
26	A"	262	262	0.04
27	A"	126	126	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.836	0.000
C2	1.507	0.668	0.000
C3	2.200	2.031	0.000
Br4	-0.922	-0.893	0.000
H5	-0.353	1.357	0.888
H6	-0.353	1.357	-0.888
H7	1.805	0.090	0.878
H8	1.805	0.090	-0.878
H9	3.284	1.911	0.000
H10	1.930	2.614	-0.883
H11	1.930	2.614	0.883

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5163	2.5032	1.9590	1.0883	1.0883	2.1414	2.1414	3.4556	2.7690	2.7690
C2	1.5163		1.5284	2.8875	2.1733	2.1733	1.0926	1.0926	2.1685	2.1787	2.1787
C3	2.5032	1.5284		4.2769	2.7855	2.7855	2.1662	2.1662	1.0910	1.0927	1.0927
Br4	1.9590	2.8875	4.2769		2.4845	2.4845	3.0292	3.0292	5.0550	4.6057	4.6057
H5	1.0883	2.1733	2.7855	2.4845		1.7750	2.5032	3.0630	3.7848	3.1509	2.6062
H6	1.0883	2.1733	2.7855	2.4845	1.7750		3.0630	2.5032	3.7848	2.6062	3.1509
H7	2.1414	1.0926	2.1662	3.0292	2.5032	3.0630		1.7554	2.5046	3.0806	2.5276
H8	2.1414	1.0926	2.1662	3.0292	3.0630	2.5032	1.7554		2.5046	2.5276	3.0806
H9	3.4556	2.1685	1.0910	5.0550	3.7848	3.7848	2.5046	2.5046		1.7635	1.7635
H10	2.7690	2.1787	1.0927	4.6057	3.1509	2.6062	3.0806	2.5276	1.7635		1.7666
H11	2.7690	2.1787	1.0927	4.6057	2.6062	3.1509	2.5276	3.0806	1.7635	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.602	C1	C2	H7	109.260
C1	C2	H8	109.260	C2	C1	Br4	111.745
C2	C1	H5	112.064	C2	C1	H6	112.064
C2	C3	H9	110.644	C2	C3	H10	111.362
C2	C3	H11	111.362	C3	C2	H7	110.370
C3	C2	H8	110.370	Br4	C1	H5	105.655
Br4	C1	H6	105.655	H5	C1	H6	109.266
H7	C2	H8	106.896	H9	C3	H10	107.718
H9	C3	H11	107.718	H10	C3	H11	107.872

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

using model chemistry: M06-2X/6-311G*

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	-0.542
2	C	-0.459
3	C	-0.675
4	Br	-0.064
5	H	0.272
6	H	0.272
7	H	0.247
8	H	0.247
9	H	0.241
10	H	0.230
11	H	0.230

	x	y	z	Total
	1.378	1.913	0.000	2.358
CHELPG
AIM
ESP

	x	y	z
x	7.947	1.957	0.000
y	1.957	8.457	0.000
z	0.000	0.000	5.797

<r²>	206.907
(<r²>)^1/2	14.384

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

using model chemistry: M06-2X/6-311G*

States and conformations

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