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	hartrees
Energy at 0K	-2687.719746
Energy at 298.15K	-2687.730327
HF Energy	-2687.403609
Nuclear repulsion energy	247.813713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3000	36.22
2	A'	3177	2980	11.03
3	A'	3159	2962	18.93
4	A'	3089	2897	30.32
5	A'	1586	1487	10.09
6	A'	1581	1483	7.94
7	A'	1523	1428	4.90
8	A'	1335	1252	49.95
9	A'	1258	1180	34.79
10	A'	1116	1047	5.57
11	A'	926	869	7.18
12	A'	549	515	21.86
13	A'	419	393	1.86
14	A'	302	283	2.53
15	A'	277	260	0.69
16	A"	3185	2987	14.33
17	A"	3158	2961	4.50
18	A"	3082	2890	12.80
19	A"	1570	1473	1.29
20	A"	1569	1471	3.56
21	A"	1507	1413	11.55
22	A"	1436	1347	1.34
23	A"	1200	1126	1.67
24	A"	1018	954	0.19
25	A"	1010	947	1.86
26	A"	298	280	0.69
27	A"	256	240	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.468	-0.937	0.000
Br2	-0.067	1.022	0.000
H3	1.558	-0.896	0.000
C4	-0.067	-1.570	1.283
C5	-0.067	-1.570	-1.283
H6	-1.161	-1.532	1.304
H7	0.245	-2.622	1.331
H8	0.313	-1.054	2.168
H9	-1.161	-1.532	-1.304
H10	0.245	-2.622	-1.331
H11	0.313	-1.054	-2.168

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0314	1.0906	1.5271	1.5271	2.1702	2.1585	2.1769	2.1702	2.1585	2.1769
Br2	2.0314		2.5142	2.8922	2.8922	3.0691	3.8920	3.0257	3.0691	3.8920	3.0257
H3	1.0906	2.5142		2.1773	2.1773	3.0822	2.5442	2.5051	3.0822	2.5442	2.5051
C4	1.5271	2.8922	2.1773		2.5653	1.0950	1.0981	1.0937	2.8090	2.8349	3.5101
C5	1.5271	2.8922	2.1773	2.5653		2.8090	2.8349	3.5101	1.0950	1.0981	1.0937
H6	2.1702	3.0691	3.0822	1.0950	2.8090		1.7799	1.7748	2.6086	3.1803	3.8029
H7	2.1585	3.8920	2.5442	1.0981	2.8349	1.7799		1.7787	3.1803	2.6628	3.8356
H8	2.1769	3.0257	2.5051	1.0937	3.5101	1.7748	1.7787		3.8029	3.8356	4.3366
H9	2.1702	3.0691	3.0822	2.8090	1.0950	2.6086	3.1803	3.8029		1.7799	1.7748
H10	2.1585	3.8920	2.5442	2.8349	1.0981	3.1803	2.6628	3.8356	1.7799		1.7787
H11	2.1769	3.0257	2.5051	3.5101	1.0937	3.8029	3.8356	4.3366	1.7748	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.632	C1	C4	H7	109.525
C1	C4	H8	111.253	C1	C5	H9	110.632
C1	C5	H10	109.525	C1	C5	H11	111.253
Br2	C1	H3	103.115	Br2	C1	C4	107.892
Br2	C1	C5	107.892	H3	C1	C4	111.472
H3	C1	C5	111.472	C4	C1	C5	114.257
H6	C4	H7	108.500	H6	C4	H8	108.364
H7	C4	H8	108.495	H9	C5	H10	108.500
H9	C5	H11	108.364	H10	C5	H11	108.495

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

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