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	hartrees
Energy at 0K	-2661.145267
Energy at 298.15K	-2661.155615
HF Energy	-2660.973096
Nuclear repulsion energy	248.416152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3103	2.40
2	A'	3552	3097	1.98
3	A'	3421	2983	4.25
4	A'	3372	2940	1.82
5	A'	1730	1508	0.95
6	A'	1725	1504	1.92
7	A'	1617	1410	0.85
8	A'	1446	1261	44.26
9	A'	1318	1149	11.89
10	A'	1193	1040	6.49
11	A'	1000	872	1.62
12	A'	677	590	4.21
13	A'	427	372	0.38
14	A'	314	274	0.38
15	A'	249	217	0.08
16	A"	3558	3102	0.60
17	A"	3551	3096	0.43
18	A"	3373	2941	1.97
19	A"	1723	1503	0.40
20	A"	1720	1500	0.08
21	A"	1606	1400	0.04
22	A"	1507	1314	7.58
23	A"	1252	1091	3.47
24	A"	1074	936	0.16
25	A"	1043	910	0.67
26	A"	300	261	0.93
27	A"	236	205	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.870	-0.438	0.000
Br2	-0.649	0.787	0.000
H3	1.787	0.190	0.000
C4	0.870	-1.322	1.292
C5	0.870	-1.322	-1.292
H6	-0.031	-1.956	1.332
H7	1.760	-1.976	1.295
H8	0.896	-0.691	2.198
H9	-0.031	-1.956	-1.332
H10	1.760	-1.976	-1.295
H11	0.896	-0.691	-2.198

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9517	1.1109	1.5653	1.5653	2.2115	2.1983	2.2123	2.2115	2.1983	2.2123
Br2	1.9517		2.5073	2.9023	2.9023	3.1113	3.8874	3.0658	3.1113	3.8874	3.0658
H3	1.1109	2.5073		2.1895	2.1895	3.1120	2.5237	2.5299	3.1120	2.5237	2.5299
C4	1.5653	2.9023	2.1895		2.5848	1.1035	1.1042	1.1034	2.8465	2.8135	3.5466
C5	1.5653	2.9023	2.1895	2.5848		2.8465	2.8135	3.5466	1.1035	1.1042	1.1034
H6	2.2115	3.1113	3.1120	1.1035	2.8465		1.7917	1.7915	2.6636	3.1798	3.8622
H7	2.1983	3.8874	2.5237	1.1042	2.8135	1.7917		1.7921	3.1798	2.5907	3.8209
H8	2.2123	3.0658	2.5299	1.1034	3.5466	1.7915	1.7921		3.8622	3.8209	4.3954
H9	2.2115	3.1113	3.1120	2.8465	1.1035	2.6636	3.1798	3.8622		1.7917	1.7915
H10	2.1983	3.8874	2.5237	2.8135	1.1042	3.1798	2.5907	3.8209	1.7917		1.7921
H11	2.2123	3.0658	2.5299	3.5466	1.1034	3.8622	3.8209	4.3954	1.7915	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.732	C1	C4	H7	109.666
C1	C4	H8	110.802	C1	C5	H9	110.732
C1	C5	H10	109.666	C1	C5	H11	110.802
Br2	C1	H3	106.660	Br2	C1	C4	110.746
Br2	C1	C5	110.746	H3	C1	C4	108.608
H3	C1	C5	108.608	C4	C1	C5	111.313
H6	C4	H7	108.500	H6	C4	H8	108.536
H7	C4	H8	108.541	H9	C5	H10	108.500
H9	C5	H11	108.536	H10	C5	H11	108.541

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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