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	hartrees
Energy at 0K	-2687.732046
Energy at 298.15K	-2687.742605
HF Energy	-2687.403118
Nuclear repulsion energy	247.614670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3016	35.07
2	A'	3153	2995	27.78
3	A'	3138	2981	3.92
4	A'	3062	2909	26.13
5	A'	1573	1495	9.91
6	A'	1569	1491	7.55
7	A'	1503	1428	4.71
8	A'	1326	1260	43.58
9	A'	1244	1182	30.04
10	A'	1102	1047	4.86
11	A'	918	872	6.21
12	A'	549	522	14.28
13	A'	415	394	1.25
14	A'	300	285	1.63
15	A'	278	264	0.76
16	A"	3167	3009	13.07
17	A"	3143	2986	3.67
18	A"	3059	2907	13.12
19	A"	1558	1480	1.13
20	A"	1557	1479	3.35
21	A"	1486	1412	10.74
22	A"	1416	1346	2.04
23	A"	1187	1127	2.09
24	A"	1006	956	0.28
25	A"	996	946	1.71
26	A"	294	280	0.60
27	A"	258	245	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.468	-0.935	0.000
Br2	-0.067	1.022	0.000
H3	1.562	-0.899	0.000
C4	-0.067	-1.571	1.284
C5	-0.067	-1.571	-1.284
H6	-1.164	-1.532	1.305
H7	0.247	-2.625	1.332
H8	0.313	-1.053	2.173
H9	-1.164	-1.532	-1.305
H10	0.247	-2.625	-1.332
H11	0.313	-1.053	-2.173

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0295	1.0946	1.5300	1.5300	2.1734	2.1634	2.1814	2.1734	2.1634	2.1814
Br2	2.0295		2.5191	2.8943	2.8943	3.0711	3.8959	3.0287	3.0711	3.8959	3.0287
H3	1.0946	2.5191		2.1811	2.1811	3.0882	2.5468	2.5108	3.0882	2.5468	2.5108
C4	1.5300	2.8943	2.1811		2.5685	1.0978	1.1005	1.0966	2.8120	2.8382	3.5161
C5	1.5300	2.8943	2.1811	2.5685		2.8120	2.8382	3.5161	1.0978	1.1005	1.0966
H6	2.1734	3.0711	3.0882	1.0978	2.8120		1.7849	1.7792	2.6094	3.1842	3.8084
H7	2.1634	3.8959	2.5468	1.1005	2.8382	1.7849		1.7836	3.1842	2.6648	3.8419
H8	2.1814	3.0287	2.5108	1.0966	3.5161	1.7792	1.7836		3.8084	3.8419	4.3453
H9	2.1734	3.0711	3.0882	2.8120	1.0978	2.6094	3.1842	3.8084		1.7849	1.7792
H10	2.1634	3.8959	2.5468	2.8382	1.1005	3.1842	2.6648	3.8419	1.7849		1.7836
H11	2.1814	3.0287	2.5108	3.5161	1.0966	3.8084	3.8419	4.3453	1.7792	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.522	C1	C4	H7	109.571
C1	C4	H8	111.225	C1	C5	H9	110.522
C1	C5	H10	109.571	C1	C5	H11	111.225
Br2	C1	H3	103.392	Br2	C1	C4	107.985
Br2	C1	C5	107.985	H3	C1	C4	111.326
H3	C1	C5	111.326	C4	C1	C5	114.146
H6	C4	H7	108.571	H6	C4	H8	108.343
H7	C4	H8	108.542	H9	C5	H10	108.571
H9	C5	H11	108.343	H10	C5	H11	108.542

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

using model chemistry: MP2=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: MP2=FULL/6-31G

States and conformations

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