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	hartrees
Energy at 0K	-2690.039434
Energy at 298.15K	-2690.049908
HF Energy	-2690.039434
Nuclear repulsion energy	248.632387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3042	30.00
2	A'	3149	3015	19.51
3	A'	3132	3000	6.36
4	A'	3055	2926	29.55
5	A'	1544	1479	12.29
6	A'	1535	1470	12.02
7	A'	1470	1408	8.04
8	A'	1280	1225	40.87
9	A'	1213	1161	47.93
10	A'	1079	1034	9.25
11	A'	914	876	9.08
12	A'	535	512	21.67
13	A'	409	392	2.25
14	A'	293	280	3.93
15	A'	268	257	0.81
16	A"	3168	3034	11.25
17	A"	3136	3004	4.38
18	A"	3051	2921	12.28
19	A"	1525	1461	0.97
20	A"	1522	1457	4.65
21	A"	1455	1393	19.54
22	A"	1390	1332	2.56
23	A"	1181	1131	3.55
24	A"	986	945	0.93
25	A"	981	939	2.30
26	A"	290	278	0.95
27	A"	244	233	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.468	-0.942	0.000
Br2	-0.067	1.018	0.000
H3	1.559	-0.891	0.000
C4	-0.067	-1.561	1.277
C5	-0.067	-1.561	-1.277
H6	-1.161	-1.526	1.297
H7	0.245	-2.612	1.337
H8	0.310	-1.040	2.161
H9	-1.161	-1.526	-1.297
H10	0.245	-2.612	-1.337
H11	0.310	-1.040	-2.161

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0321	1.0923	1.5161	1.5161	2.1625	2.1504	2.1690	2.1625	2.1504	2.1690
Br2	2.0321		2.5078	2.8773	2.8773	3.0577	3.8807	3.0076	3.0577	3.8807	3.0076
H3	1.0923	2.5078		2.1731	2.1731	3.0795	2.5445	2.5005	3.0795	2.5445	2.5005
C4	1.5161	2.8773	2.1731		2.5536	1.0945	1.0982	1.0933	2.7972	2.8348	3.4974
C5	1.5161	2.8773	2.1731	2.5536		2.7972	2.8348	3.4974	1.0945	1.0982	1.0933
H6	2.1625	3.0577	3.0795	1.0945	2.7972		1.7771	1.7733	2.5948	3.1778	3.7894
H7	2.1504	3.8807	2.5445	1.0982	2.8348	1.7771		1.7760	3.1778	2.6746	3.8359
H8	2.1690	3.0076	2.5005	1.0933	3.4974	1.7733	1.7760		3.7894	3.8359	4.3220
H9	2.1625	3.0577	3.0795	2.7972	1.0945	2.5948	3.1778	3.7894		1.7771	1.7733
H10	2.1504	3.8807	2.5445	2.8348	1.0982	3.1778	2.6746	3.8359	1.7771		1.7760
H11	2.1690	3.0076	2.5005	3.4974	1.0933	3.7894	3.8359	4.3220	1.7733	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.826	C1	C4	H7	109.648
C1	C4	H8	111.425	C1	C5	H9	110.826
C1	C5	H10	109.648	C1	C5	H11	111.425
Br2	C1	H3	102.574	Br2	C1	C4	107.481
Br2	C1	C5	107.481	H3	C1	C4	111.816
H3	C1	C5	111.816	C4	C1	C5	114.743
H6	C4	H7	108.280	H6	C4	H8	108.302
H7	C4	H8	108.267	H9	C5	H10	108.280
H9	C5	H11	108.302	H10	C5	H11	108.267

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

using model chemistry: B3PW91/6-31G

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	-0.391
2	Br	-0.034
3	H	0.226
4	C	-0.442
5	C	-0.442
6	H	0.184
7	H	0.171
8	H	0.187
9	H	0.184
10	H	0.171
11	H	0.187

	x	y	z	Total
	0.517	-2.544	0.000	2.596
CHELPG
AIM
ESP

	x	y	z
x	5.099	-0.598	0.000
y	-0.598	8.937	0.000
z	0.000	0.000	5.741

<r²>	158.449
(<r²>)^1/2	12.588

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

using model chemistry: B3PW91/6-31G

States and conformations

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