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	hartrees
Energy at 0K	-2690.191547
Energy at 298.15K	-2690.201951
HF Energy	-2690.191547
Nuclear repulsion energy	235.619475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3004	26.92
2	A'	3117	2982	15.84
3	A'	3074	2941	10.89
4	A'	3057	2925	24.25
5	A'	1532	1465	6.22
6	A'	1517	1451	1.26
7	A'	1508	1443	1.62
8	A'	1435	1373	2.20
9	A'	1378	1318	5.93
10	A'	1263	1209	42.34
11	A'	1127	1079	2.02
12	A'	1054	1008	1.71
13	A'	915	875	10.41
14	A'	657	628	24.66
15	A'	309	296	1.96
16	A'	213	204	1.57
17	A"	3186	3048	11.64
18	A"	3136	3000	36.11
19	A"	3111	2976	0.08
20	A"	1524	1458	8.94
21	A"	1330	1273	0.01
22	A"	1252	1198	0.25
23	A"	1067	1021	2.27
24	A"	860	822	0.04
25	A"	751	718	5.03
26	A"	239	229	0.03
27	A"	118	113	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.843	0.000
C2	1.507	0.666	0.000
C3	2.226	2.016	0.000
Br4	-0.930	-0.889	0.000
H5	-0.357	1.363	0.891
H6	-0.357	1.363	-0.891
H7	1.801	0.081	0.879
H8	1.801	0.081	-0.879
H9	3.312	1.875	0.000
H10	1.968	2.608	-0.886
H11	1.968	2.608	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5176	2.5165	1.9657	1.0917	1.0917	2.1438	2.1438	3.4691	2.7882	2.7882
C2	1.5176		1.5300	2.8907	2.1804	2.1804	1.0962	1.0962	2.1723	2.1842	2.1842
C3	2.5165	1.5300		4.2896	2.8089	2.8089	2.1683	2.1683	1.0953	1.0964	1.0964
Br4	1.9657	2.8907	4.2896		2.4892	2.4892	3.0278	3.0278	5.0627	4.6273	4.6273
H5	1.0917	2.1804	2.8089	2.4892		1.7815	2.5097	3.0711	3.8097	3.1794	2.6367
H6	1.0917	2.1804	2.8089	2.4892	1.7815		3.0711	2.5097	3.8097	2.6367	3.1794
H7	2.1438	1.0962	2.1683	3.0278	2.5097	3.0711		1.7589	2.5053	3.0877	2.5331
H8	2.1438	1.0962	2.1683	3.0278	3.0711	2.5097	1.7589		2.5053	2.5331	3.0877
H9	3.4691	2.1723	1.0953	5.0627	3.8097	3.8097	2.5053	2.5053		1.7694	1.7694
H10	2.7882	2.1842	1.0964	4.6273	3.1794	2.6367	3.0877	2.5331	1.7694		1.7721
H11	2.7882	2.1842	1.0964	4.6273	2.6367	3.1794	2.5331	3.0877	1.7694	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.324	C1	C2	H7	109.144
C1	C2	H8	109.144	C2	C1	Br4	111.527
C2	C1	H5	112.337	C2	C1	H6	112.337
C2	C3	H9	110.585	C2	C3	H10	111.460
C2	C3	H11	111.460	C3	C2	H7	110.209
C3	C2	H8	110.209	Br4	C1	H5	105.415
Br4	C1	H6	105.415	H5	C1	H6	109.361
H7	C2	H8	106.689	H9	C3	H10	107.669
H9	C3	H11	107.669	H10	C3	H11	107.826

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

using model chemistry: B3PW91/6-31G*

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	-0.341
2	C	-0.311
3	C	-0.520
4	Br	-0.147
5	H	0.210
6	H	0.210
7	H	0.186
8	H	0.186
9	H	0.182
10	H	0.173
11	H	0.173

	x	y	z	Total
	1.334	1.843	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	7.795	1.731	0.000
y	1.731	8.098	0.000
z	0.000	0.000	5.970

<r²>	207.239
(<r²>)^1/2	14.396

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

using model chemistry: B3PW91/6-31G*

States and conformations

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