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	hartrees
Energy at 0K	-2663.141792
Energy at 298.15K	-2663.152093
HF Energy	-2663.141792
Nuclear repulsion energy	234.836245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3104	0.82
2	A'	3371	2983	2.49
3	A'	3352	2966	1.40
4	A'	3334	2951	1.73
5	A'	1697	1502	3.53
6	A'	1673	1481	0.59
7	A'	1654	1463	1.53
8	A'	1580	1398	0.31
9	A'	1507	1334	2.26
10	A'	1384	1225	27.09
11	A'	1203	1065	1.07
12	A'	1141	1010	0.53
13	A'	989	876	8.29
14	A'	779	689	9.63
15	A'	334	296	0.54
16	A'	221	196	0.97
17	A"	3508	3104	2.10
18	A"	3480	3080	1.35
19	A"	3464	3065	0.32
20	A"	1689	1495	4.81
21	A"	1425	1261	0.00
22	A"	1360	1203	0.24
23	A"	1167	1032	0.05
24	A"	932	825	1.04
25	A"	793	702	6.30
26	A"	232	206	0.03
27	A"	110	97	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.814	0.000
C2	1.542	0.630	0.000
C3	2.275	1.996	0.000
Br4	-0.953	-0.872	0.000
H5	-0.311	1.384	0.892
H6	-0.311	1.384	-0.892
H7	1.840	0.050	0.889
H8	1.840	0.050	-0.889
H9	3.363	1.843	0.000
H10	2.009	2.582	-0.891
H11	2.009	2.582	0.891

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5529	2.5635	1.9360	1.1037	1.1037	2.1817	2.1817	3.5172	2.8206	2.8206
C2	1.5529		1.5497	2.9119	2.1907	2.1907	1.1026	1.1026	2.1879	2.1958	2.1958
C3	2.5635	1.5497		4.3171	2.8029	2.8029	2.1830	2.1830	1.0994	1.0996	1.0996
Br4	1.9360	2.9119	4.3171		2.5095	2.5095	3.0722	3.0722	5.0985	4.6359	4.6359
H5	1.1037	2.1907	2.8029	2.5095		1.7839	2.5318	3.0953	3.8089	3.1617	2.6107
H6	1.1037	2.1907	2.8029	2.5095	1.7839		3.0953	2.5318	3.8089	2.6107	3.1617
H7	2.1817	1.1026	2.1830	3.0722	2.5318	3.0953		1.7775	2.5148	3.0999	2.5378
H8	2.1817	1.1026	2.1830	3.0722	3.0953	2.5318	1.7775		2.5148	2.5378	3.0999
H9	3.5172	2.1879	1.0994	5.0985	3.8089	3.8089	2.5148	2.5148		1.7823	1.7823
H10	2.8206	2.1958	1.0996	4.6359	3.1617	2.6107	3.0999	2.5378	1.7823		1.7829
H11	2.8206	2.1958	1.0996	4.6359	2.6107	3.1617	2.5378	3.0999	1.7823	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.428	C1	C2	H7	109.312
C1	C2	H8	109.312	C2	C1	Br4	112.687
C2	C1	H5	109.944	C2	C1	H6	109.944
C2	C3	H9	110.204	C2	C3	H10	110.818
C2	C3	H11	110.818	C3	C2	H7	109.638
C3	C2	H8	109.638	Br4	C1	H5	108.148
Br4	C1	H6	108.148	H5	C1	H6	107.828
H7	C2	H8	107.425	H9	C3	H10	108.292
H9	C3	H11	108.292	H10	C3	H11	108.331

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	-0.186
2	C	-0.136
3	C	-0.231
4	Br	-0.037
5	H	0.093
6	H	0.093
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.078
11	H	0.078

	x	y	z	Total
	0.958	1.376	0.000	1.677
CHELPG
AIM
ESP

	x	y	z
x	3.385	1.178	0.000
y	1.178	3.987	0.000
z	0.000	0.000	2.385

<r²>	207.752
(<r²>)^1/2	14.414

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

using model chemistry: B3PW91/STO-3G

States and conformations

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