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	hartrees
Energy at 0K	-2677.417251
Energy at 298.15K	-2677.427844
HF Energy	-2677.094611
Nuclear repulsion energy	247.648943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3041	29.58
2	A'	3165	3022	14.85
3	A'	3151	3009	4.98
4	A'	3084	2945	18.52
5	A'	1604	1532	8.83
6	A'	1595	1523	7.08
7	A'	1507	1439	5.10
8	A'	1336	1276	43.39
9	A'	1246	1189	25.38
10	A'	1115	1064	6.59
11	A'	902	861	5.12
12	A'	569	543	9.20
13	A'	417	398	0.72
14	A'	309	295	1.07
15	A'	274	262	0.55
16	A"	3175	3032	10.40
17	A"	3154	3012	4.17
18	A"	3081	2942	8.85
19	A"	1587	1515	2.38
20	A"	1583	1512	1.99
21	A"	1491	1424	10.26
22	A"	1417	1353	1.10
23	A"	1160	1108	2.62
24	A"	1011	965	2.30
25	A"	991	947	0.34
26	A"	291	278	0.47
27	A"	264	252	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.928	-0.436	0.000
Br2	-0.688	0.767	0.000
H3	1.775	0.252	0.000
C4	0.928	-1.288	1.276
C5	0.928	-1.288	-1.276
H6	0.046	-1.935	1.296
H7	1.828	-1.915	1.291
H8	0.921	-0.658	2.170
H9	0.046	-1.935	-1.296
H10	1.828	-1.915	-1.291
H11	0.921	-0.658	-2.170

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0144	1.0909	1.5341	1.5341	2.1695	2.1596	2.1811	2.1695	2.1596	2.1811
Br2	2.0144		2.5155	2.9087	2.9087	3.0854	3.8972	3.0540	3.0854	3.8972	3.0540
H3	1.0909	2.5155		2.1718	2.1718	3.0746	2.5232	2.5030	3.0746	2.5232	2.5030
C4	1.5341	2.9087	2.1718		2.5515	1.0942	1.0970	1.0935	2.7950	2.7910	3.5025
C5	1.5341	2.9087	2.1718	2.5515		2.7950	2.7910	3.5025	1.0942	1.0970	1.0935
H6	2.1695	3.0854	3.0746	1.0942	2.7950		1.7821	1.7774	2.5926	3.1414	3.7960
H7	2.1596	3.8972	2.5232	1.0970	2.7910	1.7821		1.7818	3.1414	2.5814	3.7916
H8	2.1811	3.0540	2.5030	1.0935	3.5025	1.7774	1.7818		3.7960	3.7916	4.3393
H9	2.1695	3.0854	3.0746	2.7950	1.0942	2.5926	3.1414	3.7960		1.7821	1.7774
H10	2.1596	3.8972	2.5232	2.7910	1.0970	3.1414	2.5814	3.7916	1.7821		1.7818
H11	2.1811	3.0540	2.5030	3.5025	1.0935	3.7960	3.7916	4.3393	1.7774	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.134	C1	C4	H7	109.196
C1	C4	H8	111.098	C1	C5	H9	110.134
C1	C5	H10	109.196	C1	C5	H11	111.098
Br2	C1	H3	104.227	Br2	C1	C4	109.364
Br2	C1	C5	109.364	H3	C1	C4	110.514
H3	C1	C5	110.514	C4	C1	C5	112.521
H6	C4	H7	108.833	H6	C4	H8	108.675
H7	C4	H8	108.863	H9	C5	H10	108.833
H9	C5	H11	108.675	H10	C5	H11	108.863

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

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

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