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	hartrees
Energy at 0K	-2688.190637
Energy at 298.15K	-2688.201154
HF Energy	-2687.576567
Nuclear repulsion energy	250.078137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3159	3066
2	A'	3134	3042
3	A'	3116	3025
4	A'	3054	2964
5	A'	1547	1502
6	A'	1537	1492
7	A'	1465	1422
8	A'	1289	1251
9	A'	1215	1179
10	A'	1079	1048
11	A'	916	889
12	A'	555	539
13	A'	411	399
14	A'	307	298
15	A'	275	267
16	A"	3154	3062
17	A"	3127	3035
18	A"	3049	2960
19	A"	1528	1483
20	A"	1525	1480
21	A"	1453	1410
22	A"	1393	1352
23	A"	1177	1143
24	A"	980	951
25	A"	962	934
26	A"	294	285
27	A"	257	250

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	-0.910	0.000
Br2	-0.066	1.011	0.000
H3	1.552	-0.876	0.000
C4	-0.066	-1.558	1.272
C5	-0.066	-1.558	-1.272
H6	-1.162	-1.521	1.298
H7	0.249	-2.611	1.301
H8	0.320	-1.052	2.164
H9	-1.162	-1.521	-1.298
H10	0.249	-2.611	-1.301
H11	0.320	-1.052	-2.164

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9917	1.0949	1.5206	1.5206	2.1638	2.1519	2.1730	2.1638	2.1519	2.1730
Br2	1.9917		2.4865	2.8670	2.8670	3.0496	3.8622	3.0151	3.0496	3.8622	3.0151
H3	1.0949	2.4865		2.1683	2.1683	3.0770	2.5302	2.4964	3.0770	2.5302	2.4964
C4	1.5206	2.8670	2.1683		2.5442	1.0969	1.0999	1.0956	2.7941	2.7983	3.4945
C5	1.5206	2.8670	2.1683	2.5442		2.7941	2.7983	3.4945	1.0969	1.0999	1.0956
H6	2.1638	3.0496	3.0770	1.0969	2.7941		1.7831	1.7796	2.5958	3.1519	3.7949
H7	2.1519	3.8622	2.5302	1.0999	2.7983	1.7831		1.7834	3.1519	2.6024	3.8005
H8	2.1730	3.0151	2.4964	1.0956	3.4945	1.7796	1.7834		3.7949	3.8005	4.3280
H9	2.1638	3.0496	3.0770	2.7941	1.0969	2.5958	3.1519	3.7949		1.7831	1.7796
H10	2.1519	3.8622	2.5302	2.7983	1.0999	3.1519	2.6024	3.8005	1.7831		1.7834
H11	2.1730	3.0151	2.4964	3.4945	1.0956	3.7949	3.8005	4.3280	1.7796	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.470	C1	C4	H7	109.355
C1	C4	H8	111.285	C1	C5	H9	110.470
C1	C5	H10	109.355	C1	C5	H11	111.285
Br2	C1	H3	103.484	Br2	C1	C4	108.683
Br2	C1	C5	108.683	H3	C1	C4	110.949
H3	C1	C5	110.949	C4	C1	C5	113.557
H6	C4	H7	108.516	H6	C4	H8	108.516
H7	C4	H8	108.635	H9	C5	H10	108.516
H9	C5	H11	108.516	H10	C5	H11	108.635

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)

using model chemistry: CCSD(T)=FULL/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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All results from a given calculation for CH3CHBrCH3 (i-propyl bromide)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)