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	hartrees
Energy at 0K	-2690.252860
Energy at 298.15K	-2690.263261
HF Energy	-2690.252860
Nuclear repulsion energy	248.992707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3026	28.22
2	A'	3127	3003	21.57
3	A'	3111	2988	7.14
4	A'	3048	2927	32.92
5	A'	1534	1473	5.87
6	A'	1521	1461	8.21
7	A'	1448	1391	3.21
8	A'	1265	1215	47.94
9	A'	1193	1145	36.57
10	A'	1063	1021	7.30
11	A'	892	856	8.25
12	A'	533	511	19.99
13	A'	404	388	2.18
14	A'	294	282	2.90
15	A'	260	250	0.84
16	A"	3145	3020	11.55
17	A"	3114	2990	3.59
18	A"	3042	2921	10.38
19	A"	1514	1454	0.41
20	A"	1509	1449	2.29
21	A"	1434	1377	8.67
22	A"	1376	1322	2.04
23	A"	1153	1108	1.25
24	A"	960	922	0.31
25	A"	955	917	1.29
26	A"	285	274	0.72
27	A"	240	230	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	-0.921	0.000
Br2	-0.066	1.018	0.000
H3	1.543	-0.878	0.000
C4	-0.066	-1.566	1.276
C5	-0.066	-1.566	-1.276
H6	-1.160	-1.544	1.310
H7	0.258	-2.616	1.311
H8	0.317	-1.059	2.166
H9	-1.160	-1.544	-1.310
H10	0.258	-2.616	-1.311
H11	0.317	-1.059	-2.166

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0078	1.0916	1.5211	1.5211	2.1687	2.1512	2.1742	2.1687	2.1512	2.1742
Br2	2.0078		2.4871	2.8827	2.8827	3.0787	3.8767	3.0249	3.0787	3.8767	3.0249
H3	1.0916	2.4871		2.1660	2.1660	3.0767	2.5280	2.4952	3.0767	2.5280	2.4952
C4	1.5211	2.8827	2.1660		2.5528	1.0947	1.0984	1.0933	2.8084	2.8109	3.5003
C5	1.5211	2.8827	2.1660	2.5528		2.8084	2.8109	3.5003	1.0947	1.0984	1.0933
H6	2.1687	3.0787	3.0767	1.0947	2.8084		1.7768	1.7745	2.6202	3.1668	3.8076
H7	2.1512	3.8767	2.5280	1.0984	2.8109	1.7768		1.7770	3.1668	2.6226	3.8101
H8	2.1742	3.0249	2.4952	1.0933	3.5003	1.7745	1.7770		3.8076	3.8101	4.3313
H9	2.1687	3.0787	3.0767	2.8084	1.0947	2.6202	3.1668	3.8076		1.7768	1.7745
H10	2.1512	3.8767	2.5280	2.8109	1.0984	3.1668	2.6226	3.8101	1.7768		1.7770
H11	2.1742	3.0249	2.4952	3.5003	1.0933	3.8076	3.8101	4.3313	1.7745	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.955	C1	C4	H7	109.353
C1	C4	H8	111.480	C1	C5	H9	110.955
C1	C5	H10	109.353	C1	C5	H11	111.480
Br2	C1	H3	102.691	Br2	C1	C4	108.767
Br2	C1	C5	108.767	H3	C1	C4	110.930
H3	C1	C5	110.930	C4	C1	C5	114.092
H6	C4	H7	108.227	H6	C4	H8	108.389
H7	C4	H8	108.345	H9	C5	H10	108.227
H9	C5	H11	108.389	H10	C5	H11	108.345

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

using model chemistry: B3LYP/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	-0.112
2	Br	-0.171
3	H	0.181
4	C	-0.435
5	C	-0.435
6	H	0.166
7	H	0.151
8	H	0.169
9	H	0.166
10	H	0.151
11	H	0.169

	x	y	z	Total
	0.464	-2.267	0.000	2.314
CHELPG
AIM
ESP

	x	y	z
x	5.981	-0.377	0.000
y	-0.377	9.196	0.000
z	0.000	0.000	6.716

<r²>	158.478
(<r²>)^1/2	12.589

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

using model chemistry: B3LYP/6-31G*

States and conformations

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