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	hartrees
Energy at 0K	-2692.220562
Energy at 298.15K	-2692.231000
HF Energy	-2692.220562
Nuclear repulsion energy	236.201397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3004	32.78
2	A'	3109	2983	20.58
3	A'	3068	2944	12.02
4	A'	3050	2927	27.17
5	A'	1521	1460	9.74
6	A'	1505	1444	1.71
7	A'	1495	1434	2.45
8	A'	1424	1367	3.99
9	A'	1374	1319	9.65
10	A'	1269	1218	39.25
11	A'	1129	1084	2.34
12	A'	1059	1016	1.70
13	A'	918	881	11.19
14	A'	663	636	24.73
15	A'	312	300	1.75
16	A'	214	205	1.47
17	A"	3174	3046	15.93
18	A"	3126	2999	41.77
19	A"	3101	2975	0.01
20	A"	1515	1453	11.51
21	A"	1334	1280	0.00
22	A"	1252	1201	0.53
23	A"	1075	1032	3.41
24	A"	863	828	0.00
25	A"	750	720	5.52
26	A"	241	231	0.06
27	A"	118	113	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.835	0.000
C2	1.504	0.674	0.000
C3	2.201	2.029	0.000
Br4	-0.922	-0.894	0.000
H5	-0.358	1.357	0.887
H6	-0.358	1.357	-0.887
H7	1.806	0.093	0.877
H8	1.806	0.093	-0.877
H9	3.287	1.908	0.000
H10	1.936	2.618	-0.883
H11	1.936	2.618	0.883

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5122	2.5042	1.9590	1.0899	1.0899	2.1401	2.1401	3.4576	2.7769	2.7769
C2	1.5122		1.5244	2.8883	2.1721	2.1721	1.0943	1.0943	2.1685	2.1792	2.1792
C3	2.5042	1.5244		4.2777	2.7901	2.7901	2.1618	2.1618	1.0929	1.0942	1.0942
Br4	1.9590	2.8883	4.2777		2.4844	2.4844	3.0309	3.0309	5.0562	4.6137	4.6137
H5	1.0899	2.1721	2.7901	2.4844		1.7742	2.5056	3.0643	3.7911	3.1602	2.6177
H6	1.0899	2.1721	2.7901	2.4844	1.7742		3.0643	2.5056	3.7911	2.6177	3.1602
H7	2.1401	1.0943	2.1618	3.0309	2.5056	3.0643		1.7540	2.5008	3.0809	2.5285
H8	2.1401	1.0943	2.1618	3.0309	3.0643	2.5056	1.7540		2.5008	2.5285	3.0809
H9	3.4576	2.1685	1.0929	5.0562	3.7911	3.7911	2.5008	2.5008		1.7635	1.7635
H10	2.7769	2.1792	1.0942	4.6137	3.1602	2.6177	3.0809	2.5285	1.7635		1.7666
H11	2.7769	2.1792	1.0942	4.6137	2.6177	3.1602	2.5285	3.0809	1.7635	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.116	C1	C2	H7	109.335
C1	C2	H8	109.335	C2	C1	Br4	111.981
C2	C1	H5	112.162	C2	C1	H6	112.162
C2	C3	H9	110.822	C2	C3	H10	111.598
C2	C3	H11	111.598	C3	C2	H7	110.203
C3	C2	H8	110.203	Br4	C1	H5	105.576
Br4	C1	H6	105.576	H5	C1	H6	108.964
H7	C2	H8	106.535	H9	C3	H10	107.479
H9	C3	H11	107.479	H10	C3	H11	107.658

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

using model chemistry: HSEh1PBE/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	-0.537
2	C	-0.445
3	C	-0.666
4	Br	-0.061
5	H	0.268
6	H	0.268
7	H	0.241
8	H	0.241
9	H	0.238
10	H	0.227
11	H	0.227

	x	y	z	Total
	1.335	1.860	0.000	2.289
CHELPG
AIM
ESP

	x	y	z
x	8.073	1.968	0.000
y	1.968	8.544	0.000
z	0.000	0.000	5.899

<r²>	206.881
(<r²>)^1/2	14.383

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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