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	hartrees
Energy at 0K	-2690.252887
Energy at 298.15K	-2690.263310
HF Energy	-2690.252887
Nuclear repulsion energy	249.015558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3018	27.75
2	A'	3126	2995	23.17
3	A'	3110	2980	6.07
4	A'	3048	2920	32.90
5	A'	1534	1470	5.90
6	A'	1522	1458	8.08
7	A'	1448	1388	3.32
8	A'	1266	1212	48.28
9	A'	1193	1143	36.25
10	A'	1064	1019	7.17
11	A'	892	854	8.24
12	A'	535	512	20.14
13	A'	404	387	2.07
14	A'	297	284	2.60
15	A'	265	254	1.05
16	A"	3145	3013	11.72
17	A"	3114	2983	3.54
18	A"	3042	2914	10.40
19	A"	1515	1451	0.48
20	A"	1510	1446	2.27
21	A"	1434	1374	8.64
22	A"	1377	1319	2.01
23	A"	1153	1105	1.23
24	A"	961	920	0.35
25	A"	954	914	1.27
26	A"	286	274	0.70
27	A"	246	236	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	-0.921	0.000
Br2	-0.066	1.018	0.000
H3	1.544	-0.878	0.000
C4	-0.066	-1.566	1.276
C5	-0.066	-1.566	-1.276
H6	-1.160	-1.543	1.310
H7	0.257	-2.616	1.310
H8	0.318	-1.059	2.166
H9	-1.160	-1.543	-1.310
H10	0.257	-2.616	-1.310
H11	0.318	-1.059	-2.166

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0074	1.0916	1.5211	1.5211	2.1687	2.1511	2.1742	2.1687	2.1511	2.1742
Br2	2.0074		2.4873	2.8825	2.8825	3.0779	3.8764	3.0253	3.0779	3.8764	3.0253
H3	1.0916	2.4873		2.1660	2.1660	3.0766	2.5281	2.4950	3.0766	2.5281	2.4950
C4	1.5211	2.8825	2.1660		2.5523	1.0948	1.0984	1.0933	2.8081	2.8099	3.5000
C5	1.5211	2.8825	2.1660	2.5523		2.8081	2.8099	3.5000	1.0948	1.0984	1.0933
H6	2.1687	3.0779	3.0766	1.0948	2.8081		1.7769	1.7746	2.6199	3.1660	3.8074
H7	2.1511	3.8764	2.5281	1.0984	2.8099	1.7769		1.7770	3.1660	2.6208	3.8090
H8	2.1742	3.0253	2.4950	1.0933	3.5000	1.7746	1.7770		3.8074	3.8090	4.3312
H9	2.1687	3.0779	3.0766	2.8081	1.0948	2.6199	3.1660	3.8074		1.7769	1.7746
H10	2.1511	3.8764	2.5281	2.8099	1.0984	3.1660	2.6208	3.8090	1.7769		1.7770
H11	2.1742	3.0253	2.4950	3.5000	1.0933	3.8074	3.8090	4.3312	1.7746	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.947	C1	C4	H7	109.348
C1	C4	H8	111.479	C1	C5	H9	110.947
C1	C5	H10	109.348	C1	C5	H11	111.479
Br2	C1	H3	102.725	Br2	C1	C4	108.772
Br2	C1	C5	108.772	H3	C1	C4	110.929
H3	C1	C5	110.929	C4	C1	C5	114.059
H6	C4	H7	108.233	H6	C4	H8	108.394
H7	C4	H8	108.345	H9	C5	H10	108.233
H9	C5	H11	108.394	H10	C5	H11	108.345

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

using model chemistry: B3LYPultrafine/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	-0.112
2	Br	-0.171
3	H	0.181
4	C	-0.435
5	C	-0.435
6	H	0.166
7	H	0.151
8	H	0.169
9	H	0.166
10	H	0.151
11	H	0.169

	x	y	z	Total
	0.464	-2.265	0.000	2.312
CHELPG
AIM
ESP

	x	y	z
x	5.981	-0.377	0.000
y	-0.377	9.193	0.000
z	0.000	0.000	6.715

<r²>	158.453
(<r²>)^1/2	12.588

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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