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	hartrees
Energy at 0K	-2679.695453
Energy at 298.15K	-2679.705964
HF Energy	-2679.695453
Nuclear repulsion energy	249.310670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3016	20.14
2	A'	3142	3012	10.43
3	A'	3110	2982	0.13
4	A'	3065	2938	9.63
5	A'	1567	1502	10.22
6	A'	1559	1494	12.44
7	A'	1479	1418	8.81
8	A'	1298	1245	47.40
9	A'	1221	1170	33.38
10	A'	1100	1055	11.58
11	A'	911	874	7.25
12	A'	562	539	17.46
13	A'	414	397	1.31
14	A'	303	291	2.48
15	A'	261	250	0.32
16	A"	3139	3010	4.53
17	A"	3135	3005	1.55
18	A"	3062	2936	7.70
19	A"	1546	1483	5.05
20	A"	1544	1480	0.85
21	A"	1463	1402	18.61
22	A"	1384	1327	1.02
23	A"	1163	1115	2.85
24	A"	995	954	2.08
25	A"	988	947	1.46
26	A"	290	278	0.64
27	A"	238	228	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.469	-0.911	0.000
Br2	-0.067	1.018	0.000
H3	1.559	-0.888	0.000
C4	-0.067	-1.569	1.268
C5	-0.067	-1.569	-1.268
H6	-1.160	-1.522	1.280
H7	0.240	-2.622	1.285
H8	0.316	-1.075	2.163
H9	-1.160	-1.522	-1.280
H10	0.240	-2.622	-1.285
H11	0.316	-1.075	-2.163

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0020	1.0901	1.5262	1.5262	2.1603	2.1523	2.1747	2.1603	2.1523	2.1747
Br2	2.0020		2.5057	2.8811	2.8811	3.0465	3.8723	3.0337	3.0465	3.8723	3.0337
H3	1.0901	2.5057		2.1720	2.1720	3.0717	2.5295	2.5021	3.0717	2.5295	2.5021
C4	1.5262	2.8811	2.1720		2.5358	1.0938	1.0969	1.0923	2.7729	2.7787	3.4876
C5	1.5262	2.8811	2.1720	2.5358		2.7729	2.7787	3.4876	1.0938	1.0969	1.0923
H6	2.1603	3.0465	3.0717	1.0938	2.7729		1.7810	1.7769	2.5603	3.1230	3.7728
H7	2.1523	3.8723	2.5295	1.0969	2.7787	1.7810		1.7808	3.1230	2.5704	3.7804
H8	2.1747	3.0337	2.5021	1.0923	3.4876	1.7769	1.7808		3.7728	3.7804	4.3262
H9	2.1603	3.0465	3.0717	2.7729	1.0938	2.5603	3.1230	3.7728		1.7810	1.7769
H10	2.1523	3.8723	2.5295	2.7787	1.0969	3.1230	2.5704	3.7804	1.7810		1.7808
H11	2.1747	3.0337	2.5021	3.4876	1.0923	3.7728	3.7804	4.3262	1.7769	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	109.990	C1	C4	H7	109.182
C1	C4	H8	111.227	C1	C5	H9	109.990
C1	C5	H10	109.182	C1	C5	H11	111.227
Br2	C1	H3	104.360	Br2	C1	C4	108.744
Br2	C1	C5	108.744	H3	C1	C4	111.140
H3	C1	C5	111.140	C4	C1	C5	112.350
H6	C4	H7	108.776	H6	C4	H8	108.748
H7	C4	H8	108.872	H9	C5	H10	108.776
H9	C5	H11	108.748	H10	C5	H11	108.872

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

using model chemistry: M06-2X/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	-0.503
2	Br	0.027
3	H	0.263
4	C	-0.532
5	C	-0.532
6	H	0.214
7	H	0.205
8	H	0.219
9	H	0.214
10	H	0.205
11	H	0.219

	x	y	z	Total
	0.449	-2.171	0.000	2.217
CHELPG
AIM
ESP

	x	y	z
x	4.767	-0.611	0.000
y	-0.611	8.435	0.000
z	0.000	0.000	5.317

<r²>	158.307
(<r²>)^1/2	12.582

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

using model chemistry: M06-2X/3-21G

States and conformations

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