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	hartrees
Energy at 0K	-2677.458062
Energy at 298.15K	-2677.468558
HF Energy	-2677.093759
Nuclear repulsion energy	246.408769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3128	3034
2	A'	3107	3013
3	A'	3092	2999
4	A'	3028	2937
5	A'	1580	1533
6	A'	1571	1523
7	A'	1484	1440
8	A'	1309	1269
9	A'	1224	1187
10	A'	1093	1060
11	A'	879	853
12	A'	550	534
13	A'	408	396
14	A'	300	291
15	A'	263	256
16	A"	3117	3023
17	A"	3094	3001
18	A"	3025	2933
19	A"	1563	1516
20	A"	1559	1512
21	A"	1469	1425
22	A"	1395	1353
23	A"	1137	1103
24	A"	994	964
25	A"	972	943
26	A"	282	274
27	A"	253	245

Atom	x (Å)	y (Å)	z (Å)
C1	0.938	-0.434	0.000
Br2	-0.695	0.767	0.000
H3	1.783	0.263	0.000
C4	0.938	-1.290	1.282
C5	0.938	-1.290	-1.282
H6	0.055	-1.942	1.300
H7	1.844	-1.917	1.296
H8	0.928	-0.657	2.179
H9	0.055	-1.942	-1.300
H10	1.844	-1.917	-1.296
H11	0.928	-0.657	-2.179

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0277	1.0951	1.5413	1.5413	2.1781	2.1677	2.1900	2.1781	2.1677	2.1900
Br2	2.0277		2.5292	2.9229	2.9229	3.0971	3.9155	3.0678	3.0971	3.9155	3.0678
H3	1.0951	2.5292		2.1834	2.1834	3.0884	2.5366	2.5146	3.0884	2.5366	2.5146
C4	1.5413	2.9229	2.1834		2.5636	1.0985	1.1014	1.0975	2.8053	2.8035	3.5177
C5	1.5413	2.9229	2.1834	2.5636		2.8053	2.8035	3.5177	1.0985	1.1014	1.0975
H6	2.1781	3.0971	3.0884	1.0985	2.8053		1.7894	1.7852	2.5992	3.1529	3.8095
H7	2.1677	3.9155	2.5366	1.1014	2.8035	1.7894		1.7896	3.1529	2.5927	3.8078
H8	2.1900	3.0678	2.5146	1.0975	3.5177	1.7852	1.7896		3.8095	3.8078	4.3571
H9	2.1781	3.0971	3.0884	2.8053	1.0985	2.5992	3.1529	3.8095		1.7894	1.7852
H10	2.1677	3.9155	2.5366	2.8035	1.1014	3.1529	2.5927	3.8078	1.7894		1.7896
H11	2.1900	3.0678	2.5146	3.5177	1.0975	3.8095	3.8078	4.3571	1.7852	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.071	C1	C4	H7	109.088
C1	C4	H8	111.066	C1	C5	H9	110.071
C1	C5	H10	109.088	C1	C5	H11	111.066
Br2	C1	H3	104.157	Br2	C1	C4	109.206
Br2	C1	C5	109.206	H3	C1	C4	110.690
H3	C1	C5	110.690	C4	C1	C5	112.539
H6	C4	H7	108.859	H6	C4	H8	108.767
H7	C4	H8	108.950	H9	C5	H10	108.859
H9	C5	H11	108.767	H10	C5	H11	108.950

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

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