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	hartrees
Energy at 0K	-2688.051468
Energy at 298.15K	-2688.062095
HF Energy	-2687.577316
Nuclear repulsion energy	251.205318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3011	23.90
2	A'	3237	2990	25.16
3	A'	3224	2978	4.29
4	A'	3154	2913	25.39
5	A'	1593	1471	8.13
6	A'	1583	1462	7.43
7	A'	1515	1400	5.06
8	A'	1337	1235	55.39
9	A'	1254	1158	25.24
10	A'	1119	1034	7.97
11	A'	943	871	6.59
12	A'	579	535	20.00
13	A'	423	391	1.71
14	A'	317	292	1.89
15	A'	282	260	0.71
16	A"	3254	3006	10.12
17	A"	3227	2981	2.37
18	A"	3148	2908	10.70
19	A"	1574	1454	0.53
20	A"	1572	1452	2.83
21	A"	1504	1389	10.36
22	A"	1440	1330	0.24
23	A"	1213	1120	0.50
24	A"	1011	934	0.00
25	A"	993	917	1.51
26	A"	305	282	0.63
27	A"	262	242	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.915	-0.425	0.000
Br2	-0.678	0.748	0.000
H3	1.745	0.275	0.000
C4	0.915	-1.256	1.268
C5	0.915	-1.256	-1.268
H6	0.044	-1.909	1.299
H7	1.814	-1.877	1.294
H8	0.905	-0.626	2.154
H9	0.044	-1.909	-1.299
H10	1.814	-1.877	-1.294
H11	0.905	-0.626	-2.154

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9788	1.0860	1.5162	1.5162	2.1561	2.1423	2.1637	2.1561	2.1423	2.1637
Br2	1.9788		2.4692	2.8574	2.8574	3.0448	3.8437	3.0056	3.0448	3.8437	3.0056
H3	1.0860	2.4692		2.1547	2.1547	3.0584	2.5122	2.4818	3.0584	2.5122	2.4818
C4	1.5162	2.8574	2.1547		2.5362	1.0890	1.0921	1.0878	2.7884	2.7854	3.4801
C5	1.5162	2.8574	2.1547	2.5362		2.7884	2.7854	3.4801	1.0890	1.0921	1.0878
H6	2.1561	3.0448	3.0584	1.0890	2.7884		1.7697	1.7664	2.5980	3.1396	3.7834
H7	2.1423	3.8437	2.5122	1.0921	2.7854	1.7697		1.7694	3.1396	2.5888	3.7796
H8	2.1637	3.0056	2.4818	1.0878	3.4801	1.7664	1.7694		3.7834	3.7796	4.3087
H9	2.1561	3.0448	3.0584	2.7884	1.0890	2.5980	3.1396	3.7834		1.7697	1.7664
H10	2.1423	3.8437	2.5122	2.7854	1.0921	3.1396	2.5888	3.7796	1.7697		1.7694
H11	2.1637	3.0056	2.4818	3.4801	1.0878	3.7834	3.7796	4.3087	1.7664	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.637	C1	C4	H7	109.357
C1	C4	H8	111.317	C1	C5	H9	110.637
C1	C5	H10	109.357	C1	C5	H11	111.317
Br2	C1	H3	103.476	Br2	C1	C4	108.963
Br2	C1	C5	108.963	H3	C1	C4	110.707
H3	C1	C5	110.707	C4	C1	C5	113.516
H6	C4	H7	108.461	H6	C4	H8	108.473
H7	C4	H8	108.524	H9	C5	H10	108.461
H9	C5	H11	108.473	H10	C5	H11	108.524

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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