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	hartrees
Energy at 0K	-2692.823998
Energy at 298.15K	-2692.834396
HF Energy	-2692.823998
Nuclear repulsion energy	249.367252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3022	21.48
2	A'	3101	3000	13.93
3	A'	3082	2982	8.73
4	A'	3025	2927	34.22
5	A'	1506	1457	5.82
6	A'	1491	1442	11.24
7	A'	1423	1377	4.35
8	A'	1251	1210	40.63
9	A'	1179	1141	36.22
10	A'	1057	1022	9.49
11	A'	883	854	9.92
12	A'	525	508	20.86
13	A'	405	392	2.03
14	A'	290	280	3.14
15	A'	253	244	0.74
16	A"	3116	3015	11.06
17	A"	3084	2984	3.04
18	A"	3019	2921	8.98
19	A"	1486	1438	0.11
20	A"	1479	1431	2.91
21	A"	1407	1362	10.72
22	A"	1363	1319	1.42
23	A"	1142	1105	1.65
24	A"	952	921	0.55
25	A"	945	915	0.84
26	A"	281	271	0.50
27	A"	233	226	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.914	-0.450	0.000
Br2	-0.678	0.765	0.000
H3	1.747	0.247	0.000
C4	0.914	-1.280	1.271
C5	0.914	-1.280	-1.271
H6	0.043	-1.933	1.310
H7	1.811	-1.904	1.293
H8	0.914	-0.650	2.159
H9	0.043	-1.933	-1.310
H10	1.811	-1.904	-1.293
H11	0.914	-0.650	-2.159

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0028	1.0863	1.5182	1.5182	2.1620	2.1423	2.1682	2.1620	2.1423	2.1682
Br2	2.0028		2.4797	2.8865	2.8865	3.0845	3.8717	3.0326	3.0845	3.8717	3.0326
H3	1.0863	2.4797		2.1545	2.1545	3.0616	2.5104	2.4821	3.0616	2.5104	2.4821
C4	1.5182	2.8865	2.1545		2.5429	1.0896	1.0931	1.0882	2.8020	2.7875	3.4877
C5	1.5182	2.8865	2.1545	2.5429		2.8020	2.7875	3.4877	1.0896	1.0931	1.0882
H6	2.1620	3.0845	3.0616	1.0896	2.8020		1.7688	1.7674	2.6206	3.1473	3.7999
H7	2.1423	3.8717	2.5104	1.0931	2.7875	1.7688		1.7685	3.1473	2.5858	3.7806
H8	2.1682	3.0326	2.4821	1.0882	3.4877	1.7674	1.7685		3.7999	3.7806	4.3179
H9	2.1620	3.0845	3.0616	2.8020	1.0896	2.6206	3.1473	3.7999		1.7688	1.7674
H10	2.1423	3.8717	2.5104	2.7875	1.0931	3.1473	2.5858	3.7806	1.7688		1.7685
H11	2.1682	3.0326	2.4821	3.4877	1.0882	3.7999	3.7806	4.3179	1.7674	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.937	C1	C4	H7	109.173
C1	C4	H8	111.522	C1	C5	H9	110.937
C1	C5	H10	109.173	C1	C5	H11	111.522
Br2	C1	H3	102.714	Br2	C1	C4	109.362
Br2	C1	C5	109.362	H3	C1	C4	110.533
H3	C1	C5	110.533	C4	C1	C5	113.754
H6	C4	H7	108.271	H6	C4	H8	108.504
H7	C4	H8	108.344	H9	C5	H10	108.271
H9	C5	H11	108.504	H10	C5	H11	108.344

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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