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	hartrees
Energy at 0K	-2691.480078
Energy at 298.15K	-2691.490409
HF Energy	-2691.480078
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3037	33.35
2	A'	3071	3010	33.48
3	A'	3054	2994	3.24
4	A'	2989	2931	39.02
5	A'	1507	1477	5.82
6	A'	1493	1464	7.71
7	A'	1417	1389	3.20
8	A'	1235	1211	42.89
9	A'	1167	1144	40.24
10	A'	1040	1019	6.92
11	A'	874	857	8.78
12	A'	513	503	19.45
13	A'	400	392	2.44
14	A'	289	284	3.39
15	A'	258	253	1.15
16	A"	3093	3032	13.88
17	A"	3061	3001	4.73
18	A"	2983	2925	14.37
19	A"	1485	1456	0.30
20	A"	1480	1451	1.99
21	A"	1402	1375	8.72
22	A"	1347	1321	2.70
23	A"	1132	1110	1.77
24	A"	940	921	1.01
25	A"	937	918	0.75
26	A"	281	276	0.74
27	A"	235	231	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.457	-0.928	0.000
Br2	-0.066	1.021	0.000
H3	1.553	-0.882	0.000
C4	-0.066	-1.569	1.278
C5	-0.066	-1.569	-1.278
H6	-1.164	-1.543	1.305
H7	0.256	-2.623	1.312
H8	0.317	-1.059	2.170
H9	-1.164	-1.543	-1.305
H10	0.256	-2.623	-1.312
H11	0.317	-1.059	-2.170

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0175	1.0963	1.5226	1.5226	2.1708	2.1537	2.1786	2.1708	2.1537	2.1786
Br2	2.0175		2.4980	2.8882	2.8882	3.0796	3.8867	3.0301	3.0796	3.8867	3.0301
H3	1.0963	2.4980		2.1740	2.1740	3.0860	2.5371	2.5034	3.0860	2.5371	2.5034
C4	1.5226	2.8882	2.1740		2.5552	1.0987	1.1027	1.0974	2.8068	2.8146	3.5063
C5	1.5226	2.8882	2.1740	2.5552		2.8068	2.8146	3.5063	1.0987	1.1027	1.0974
H6	2.1708	3.0796	3.0860	1.0987	2.8068		1.7844	1.7825	2.6106	3.1679	3.8089
H7	2.1537	3.8867	2.5371	1.1027	2.8146	1.7844		1.7854	3.1679	2.6244	3.8181
H8	2.1786	3.0301	2.5034	1.0974	3.5063	1.7825	1.7854		3.8089	3.8181	4.3402
H9	2.1708	3.0796	3.0860	2.8068	1.0987	2.6106	3.1679	3.8089		1.7844	1.7825
H10	2.1537	3.8867	2.5371	2.8146	1.1027	3.1679	2.6244	3.8181	1.7844		1.7854
H11	2.1786	3.0301	2.5034	3.5063	1.0974	3.8089	3.8181	4.3402	1.7825	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.761	C1	C4	H7	109.259
C1	C4	H8	111.411	C1	C5	H9	110.761
C1	C5	H10	109.259	C1	C5	H11	111.411
Br2	C1	H3	103.086	Br2	C1	C4	108.934
Br2	C1	C5	108.934	H3	C1	C4	110.799
H3	C1	C5	110.799	C4	C1	C5	113.720
H6	C4	H7	108.354	H6	C4	H8	108.493
H7	C4	H8	108.484	H9	C5	H10	108.354
H9	C5	H11	108.493	H10	C5	H11	108.484

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.122
2	Br	-0.165
3	H	0.184
4	C	-0.448
5	C	-0.448
6	H	0.170
7	H	0.155
8	H	0.174
9	H	0.170
10	H	0.155
11	H	0.174

	x	y	z	Total
	0.454	-2.278	0.000	2.323
CHELPG
AIM
ESP

	x	y	z
x	6.074	-0.367	0.000
y	-0.367	9.397	0.000
z	0.000	0.000	6.889

<r²>	158.876
(<r²>)^1/2	12.605

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

using model chemistry: B97D3/6-31G*

States and conformations

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