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	hartrees
Energy at 0K	-2690.200827
Energy at 298.15K	-2690.211227
HF Energy	-2690.200827
Nuclear repulsion energy	235.728232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3009	24.79
2	A'	3110	2980	16.04
3	A'	3071	2944	10.35
4	A'	3053	2926	23.44
5	A'	1515	1452	5.76
6	A'	1500	1438	1.27
7	A'	1490	1428	1.61
8	A'	1420	1361	1.88
9	A'	1365	1308	5.86
10	A'	1252	1200	40.35
11	A'	1121	1074	1.82
12	A'	1050	1006	1.65
13	A'	911	873	10.51
14	A'	657	629	24.18
15	A'	309	296	1.92
16	A'	211	202	1.57
17	A"	3181	3049	10.80
18	A"	3135	3005	34.00
19	A"	3111	2981	0.10
20	A"	1507	1444	8.38
21	A"	1319	1264	0.01
22	A"	1242	1190	0.22
23	A"	1060	1015	2.14
24	A"	853	818	0.06
25	A"	746	715	5.00
26	A"	238	228	0.03
27	A"	117	112	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.842	0.000
C2	1.507	0.665	0.000
C3	2.228	2.013	0.000
Br4	-0.930	-0.888	0.000
H5	-0.357	1.362	0.890
H6	-0.357	1.362	-0.890
H7	1.798	0.079	0.878
H8	1.798	0.079	-0.878
H9	3.313	1.871	0.000
H10	1.971	2.605	-0.885
H11	1.971	2.605	0.885

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5171	2.5168	1.9647	1.0912	1.0912	2.1422	2.1422	3.4684	2.7885	2.7885
C2	1.5171		1.5295	2.8892	2.1801	2.1801	1.0954	1.0954	2.1716	2.1831	2.1831
C3	2.5168	1.5295		4.2884	2.8103	2.8103	2.1677	2.1677	1.0941	1.0953	1.0953
Br4	1.9647	2.8892	4.2884		2.4873	2.4873	3.0248	3.0248	5.0605	4.6264	4.6264
H5	1.0912	2.1801	2.8103	2.4873		1.7810	2.5085	3.0695	3.8100	3.1806	2.6389
H6	1.0912	2.1801	2.8103	2.4873	1.7810		3.0695	2.5085	3.8100	2.6389	3.1806
H7	2.1422	1.0954	2.1677	3.0248	2.5085	3.0695		1.7570	2.5050	3.0861	2.5326
H8	2.1422	1.0954	2.1677	3.0248	3.0695	2.5085	1.7570		2.5050	2.5326	3.0861
H9	3.4684	2.1716	1.0941	5.0605	3.8100	3.8100	2.5050	2.5050		1.7673	1.7673
H10	2.7885	2.1831	1.0953	4.6264	3.1806	2.6389	3.0861	2.5326	1.7673		1.7700
H11	2.7885	2.1831	1.0953	4.6264	2.6389	3.1806	2.5326	3.0861	1.7673	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.398	C1	C2	H7	109.094
C1	C2	H8	109.094	C2	C1	Br4	111.513
C2	C1	H5	112.377	C2	C1	H6	112.377
C2	C3	H9	110.629	C2	C3	H10	111.472
C2	C3	H11	111.472	C3	C2	H7	110.245
C3	C2	H8	110.245	Br4	C1	H5	105.364
Br4	C1	H6	105.364	H5	C1	H6	109.387
H7	C2	H8	106.638	H9	C3	H10	107.647
H9	C3	H11	107.647	H10	C3	H11	107.798

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	-0.259
2	C	-0.239
3	C	-0.400
4	Br	-0.154
5	H	0.173
6	H	0.173
7	H	0.149
8	H	0.149
9	H	0.142
10	H	0.134
11	H	0.134

	x	y	z	Total
	1.334	1.841	0.000	2.273
CHELPG
AIM
ESP

	x	y	z
x	7.884	1.746	0.000
y	1.746	8.177	0.000
z	0.000	0.000	6.030

<r²>	207.090
(<r²>)^1/2	14.391

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)