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	hartrees
Energy at 0K	-2677.718252
Energy at 298.15K	-2677.728852
HF Energy	-2677.307411
Nuclear repulsion energy	249.860365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3030	19.70
2	A'	3163	3009	22.04
3	A'	3145	2992	0.49
4	A'	3084	2934	17.34
5	A'	1604	1526	9.21
6	A'	1594	1516	8.26
7	A'	1503	1430	5.82
8	A'	1327	1263	45.18
9	A'	1243	1182	21.80
10	A'	1116	1062	6.24
11	A'	885	841	5.77
12	A'	583	555	11.78
13	A'	416	395	0.95
14	A'	308	293	1.30
15	A'	280	266	0.75
16	A"	3179	3024	8.13
17	A"	3156	3002	2.34
18	A"	3081	2931	7.49
19	A"	1587	1510	0.90
20	A"	1583	1506	3.36
21	A"	1486	1414	10.93
22	A"	1417	1348	1.38
23	A"	1159	1102	1.24
24	A"	1009	960	2.47
25	A"	986	938	0.14
26	A"	295	280	0.64
27	A"	270	257	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.471	-0.901	0.000
Br2	-0.068	1.009	0.000
H3	1.563	-0.880	0.000
C4	-0.068	-1.558	1.282
C5	-0.068	-1.558	-1.282
H6	-1.161	-1.509	1.291
H7	0.243	-2.610	1.308
H8	0.317	-1.049	2.170
H9	-1.161	-1.509	-1.291
H10	0.243	-2.610	-1.308
H11	0.317	-1.049	-2.170

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9848	1.0922	1.5383	1.5383	2.1678	2.1641	2.1806	2.1678	2.1641	2.1806
Br2	1.9848		2.4955	2.8697	2.8697	3.0334	3.8608	3.0158	3.0334	3.8608	3.0158
H3	1.0922	2.4955		2.1827	2.1827	3.0794	2.5391	2.5081	3.0794	2.5391	2.5081
C4	1.5383	2.8697	2.1827		2.5644	1.0941	1.0972	1.0933	2.7964	2.8130	3.5108
C5	1.5383	2.8697	2.1827	2.5644		2.7964	2.8130	3.5108	1.0941	1.0972	1.0933
H6	2.1678	3.0334	3.0794	1.0941	2.7964		1.7845	1.7797	2.5826	3.1530	3.7916
H7	2.1641	3.8608	2.5391	1.0972	2.8130	1.7845		1.7843	3.1530	2.6163	3.8130
H8	2.1806	3.0158	2.5081	1.0933	3.5108	1.7797	1.7843		3.7916	3.8130	4.3402
H9	2.1678	3.0334	3.0794	2.7964	1.0941	2.5826	3.1530	3.7916		1.7845	1.7797
H10	2.1641	3.8608	2.5391	2.8130	1.0972	3.1530	2.6163	3.8130	1.7845		1.7843
H11	2.1806	3.0158	2.5081	3.5108	1.0933	3.7916	3.8130	4.3402	1.7797	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	109.730	C1	C4	H7	109.257
C1	C4	H8	110.782	C1	C5	H9	109.730
C1	C5	H10	109.257	C1	C5	H11	110.782
Br2	C1	H3	104.629	Br2	C1	C4	108.420
Br2	C1	C5	108.420	H3	C1	C4	111.018
H3	C1	C5	111.018	C4	C1	C5	112.931
H6	C4	H7	109.054	H6	C4	H8	108.898
H7	C4	H8	109.093	H9	C5	H10	109.054
H9	C5	H11	108.898	H10	C5	H11	109.093

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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