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	hartrees
Energy at 0K	-2687.592667
Energy at 298.15K	-2687.603377
HF Energy	-2687.592667
Nuclear repulsion energy	236.323974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2814	27.04
2	A'	3265	2795	44.63
3	A'	3226	2761	10.12
4	A'	3198	2737	37.92
5	A'	1648	1411	4.97
6	A'	1634	1399	1.21
7	A'	1632	1397	2.87
8	A'	1561	1336	0.96
9	A'	1509	1292	12.06
10	A'	1392	1191	67.76
11	A'	1211	1036	2.07
12	A'	1108	948	1.08
13	A'	972	832	6.19
14	A'	704	602	42.44
15	A'	332	284	3.88
16	A'	228	195	1.76
17	A"	3351	2868	10.89
18	A"	3271	2800	54.31
19	A"	3246	2778	7.88
20	A"	1637	1402	7.69
21	A"	1442	1234	0.04
22	A"	1363	1166	0.80
23	A"	1172	1003	1.85
24	A"	934	799	0.04
25	A"	804	688	2.18
26	A"	256	219	0.01
27	A"	161	138	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.829	0.000
C2	1.510	0.675	0.000
C3	2.192	2.045	0.000
Br4	-0.921	-0.896	0.000
H5	-0.355	1.343	0.879
H6	-0.355	1.343	-0.879
H7	1.815	0.107	0.872
H8	1.815	0.107	-0.872
H9	3.271	1.933	0.000
H10	1.921	2.624	-0.878
H11	1.921	2.624	0.878

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5179	2.5061	1.9563	1.0786	1.0786	2.1398	2.1398	3.4525	2.7712	2.7712
C2	1.5179		1.5302	2.8947	2.1674	2.1674	1.0846	1.0846	2.1647	2.1768	2.1768
C3	2.5061	1.5302		4.2826	2.7838	2.7838	2.1582	2.1582	1.0852	1.0862	1.0862
Br4	1.9563	2.8947	4.2826		2.4721	2.4721	3.0424	3.0424	5.0581	4.6086	4.6086
H5	1.0786	2.1674	2.7838	2.4721		1.7588	2.4979	3.0507	3.7774	3.1471	2.6108
H6	1.0786	2.1674	2.7838	2.4721	1.7588		3.0507	2.4979	3.7774	2.6108	3.1471
H7	2.1398	1.0846	2.1582	3.0424	2.4979	3.0507		1.7439	2.4932	3.0675	2.5194
H8	2.1398	1.0846	2.1582	3.0424	3.0507	2.4979	1.7439		2.4932	2.5194	3.0675
H9	3.4525	2.1647	1.0852	5.0581	3.7774	3.7774	2.4932	2.4932		1.7528	1.7528
H10	2.7712	2.1768	1.0862	4.6086	3.1471	2.6108	3.0675	2.5194	1.7528		1.7560
H11	2.7712	2.1768	1.0862	4.6086	2.6108	3.1471	2.5194	3.0675	1.7528	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.607	C1	C2	H7	109.486
C1	C2	H8	109.486	C2	C1	Br4	112.242
C2	C1	H5	112.069	C2	C1	H6	112.069
C2	C3	H9	110.565	C2	C3	H10	111.478
C2	C3	H11	111.478	C3	C2	H7	110.085
C3	C2	H8	110.085	Br4	C1	H5	105.399
Br4	C1	H6	105.399	H5	C1	H6	109.238
H7	C2	H8	107.019	H9	C3	H10	107.646
H9	C3	H11	107.646	H10	C3	H11	107.854

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

using model chemistry: ROHF/6-31+G**

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	-0.379
2	C	-0.257
3	C	-0.666
4	Br	-0.182
5	H	0.232
6	H	0.232
7	H	0.214
8	H	0.214
9	H	0.204
10	H	0.195
11	H	0.195

<r²>	207.455
(<r²>)^1/2	14.403

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

using model chemistry: ROHF/6-31+G**

States and conformations

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