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	hartrees
Energy at 0K	-2677.095425
Energy at 298.15K	-2677.106150
HF Energy	-2677.095425
Nuclear repulsion energy	248.957452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3015	22.30
2	A'	3285	2980	11.06
3	A'	3264	2960	15.89
4	A'	3201	2903	30.50
5	A'	1675	1519	10.46
6	A'	1664	1510	7.55
7	A'	1590	1442	5.95
8	A'	1389	1260	65.03
9	A'	1308	1186	41.28
10	A'	1179	1069	9.88
11	A'	932	845	10.94
12	A'	586	531	28.10
13	A'	436	396	1.51
14	A'	321	291	2.77
15	A'	283	257	0.70
16	A"	3288	2982	13.03
17	A"	3261	2957	6.54
18	A"	3195	2898	9.59
19	A"	1655	1501	2.93
20	A"	1652	1498	3.04
21	A"	1574	1428	11.92
22	A"	1489	1350	0.51
23	A"	1216	1103	2.39
24	A"	1065	966	3.18
25	A"	1039	943	0.16
26	A"	306	278	0.65
27	A"	266	242	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.461	-0.917	0.000
Br2	-0.067	1.023	0.000
H3	1.538	-0.888	0.000
C4	-0.067	-1.577	1.270
C5	-0.067	-1.577	-1.270
H6	-1.148	-1.543	1.292
H7	0.249	-2.616	1.289
H8	0.313	-1.084	2.155
H9	-1.148	-1.543	-1.292
H10	0.249	-2.616	-1.289
H11	0.313	-1.084	-2.155

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0108	1.0767	1.5252	1.5252	2.1567	2.1428	2.1661	2.1567	2.1428	2.1661
Br2	2.0108		2.4949	2.8931	2.8931	3.0693	3.8731	3.0372	3.0693	3.8731	3.0372
H3	1.0767	2.4949		2.1589	2.1589	3.0516	2.5116	2.4859	3.0516	2.5116	2.4859
C4	1.5252	2.8931	2.1589		2.5400	1.0824	1.0861	1.0816	2.7813	2.7801	3.4807
C5	1.5252	2.8931	2.1589	2.5400		2.7813	2.7801	3.4807	1.0824	1.0861	1.0816
H6	2.1567	3.0693	3.0516	1.0824	2.7813		1.7618	1.7580	2.5842	3.1253	3.7718
H7	2.1428	3.8731	2.5116	1.0861	2.7801	1.7618		1.7607	3.1253	2.5785	3.7698
H8	2.1661	3.0372	2.4859	1.0816	3.4807	1.7580	1.7607		3.7718	3.7698	4.3093
H9	2.1567	3.0693	3.0516	2.7813	1.0824	2.5842	3.1253	3.7718		1.7618	1.7580
H10	2.1428	3.8731	2.5116	2.7801	1.0861	3.1253	2.5785	3.7698	1.7618		1.7607
H11	2.1661	3.0372	2.4859	3.4807	1.0816	3.7718	3.7698	4.3093	1.7580	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.445	C1	C4	H7	109.128
C1	C4	H8	111.256	C1	C5	H9	110.445
C1	C5	H10	109.128	C1	C5	H11	111.256
Br2	C1	H3	103.652	Br2	C1	C4	109.036
Br2	C1	C5	109.036	H3	C1	C4	110.969
H3	C1	C5	110.969	C4	C1	C5	112.752
H6	C4	H7	108.669	H6	C4	H8	108.659
H7	C4	H8	108.628	H9	C5	H10	108.669
H9	C5	H11	108.659	H10	C5	H11	108.628

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

using model chemistry: ROHF/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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Number	Element	Mulliken
1	C	-0.488
2	Br	-0.007
3	H	0.279
4	C	-0.557
5	C	-0.557
6	H	0.225
7	H	0.212
8	H	0.229
9	H	0.225
10	H	0.212
11	H	0.229

	x	y	z	Total
	0.512	-2.471	0.000	2.524
CHELPG
AIM
ESP

<r²>	159.226
(<r²>)^1/2	12.618

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

using model chemistry: ROHF/3-21G

States and conformations

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