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	hartrees
Energy at 0K	-131.074798
Energy at 298.15K	-131.085230
HF Energy	-130.778537
Nuclear repulsion energy	108.336691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3040	52.23
2	A'	3127	3018	37.28
3	A'	3113	3005	6.67
4	A'	3019	2915	34.04
5	A'	1541	1488	11.86
6	A'	1530	1477	10.33
7	A'	1470	1419	5.77
8	A'	1311	1265	57.88
9	A'	1217	1174	29.47
10	A'	1091	1053	12.46
11	A'	893	862	7.26
12	A'	541	523	14.43
13	A'	405	391	1.36
14	A'	297	287	1.32
15	A'	265	256	0.82
16	A"	3141	3032	17.94
17	A"	3115	3007	7.39
18	A"	3017	2912	19.78
19	A"	1526	1473	1.85
20	A"	1517	1465	3.80
21	A"	1451	1400	11.65
22	A"	1378	1331	2.16
23	A"	1160	1119	1.88
24	A"	983	949	0.56
25	A"	963	929	1.74
26	A"	283	273	0.18
27	A"	233	225	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.463	-0.937	0.000
Br2	-0.067	1.039	0.000
H3	1.564	-0.904	0.000
C4	-0.067	-1.601	1.296
C5	-0.067	-1.601	-1.296
H6	-1.170	-1.569	1.328
H7	0.257	-2.659	1.317
H8	0.324	-1.096	2.195
H9	-1.170	-1.569	-1.328
H10	0.257	-2.659	-1.317
H11	0.324	-1.096	-2.195

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0466	1.1014	1.5493	1.5493	2.1981	2.1772	2.2047	2.1981	2.1772	2.2047
Br2	2.0466		2.5371	2.9408	2.9408	3.1281	3.9392	3.0867	3.1281	3.9392	3.0867
H3	1.1014	2.5371		2.1968	2.1968	3.1119	2.5542	2.5281	3.1119	2.5542	2.5281
C4	1.5493	2.9408	2.1968		2.5914	1.1039	1.1072	1.1028	2.8466	2.8372	3.5483
C5	1.5493	2.9408	2.1968	2.5914		2.8466	2.8372	3.5483	1.1039	1.1072	1.1028
H6	2.1981	3.1281	3.1119	1.1039	2.8466		1.7958	1.7910	2.6566	3.1969	3.8559
H7	2.1772	3.9392	2.5542	1.1072	2.8372	1.7958		1.7944	3.1969	2.6332	3.8441
H8	2.2047	3.0867	2.5281	1.1028	3.5483	1.7910	1.7944		3.8559	3.8441	4.3893
H9	2.1981	3.1281	3.1119	2.8466	1.1039	2.6566	3.1969	3.8559		1.7958	1.7910
H10	2.1772	3.9392	2.5542	2.8372	1.1072	3.1969	2.6332	3.8441	1.7958		1.7944
H11	2.2047	3.0867	2.5281	3.5483	1.1028	3.8559	3.8441	4.3893	1.7910	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.769	C1	C4	H7	108.955
C1	C4	H8	111.359	C1	C5	H9	110.769
C1	C5	H10	108.955	C1	C5	H11	111.359
Br2	C1	H3	103.273	Br2	C1	C4	108.949
Br2	C1	C5	108.949	H3	C1	C4	110.814
H3	C1	C5	110.814	C4	C1	C5	113.511
H6	C4	H7	108.615	H6	C4	H8	108.507
H7	C4	H8	108.570	H9	C5	H10	108.615
H9	C5	H11	108.507	H10	C5	H11	108.570

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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