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	hartrees
Energy at 0K	-2692.636525
Energy at 298.15K	-2692.646797
HF Energy	-2692.636525
Nuclear repulsion energy	245.974346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3045	39.67
2	A'	3028	3020	18.30
3	A'	3009	3002	11.76
4	A'	2951	2944	45.55
5	A'	1488	1484	7.77
6	A'	1471	1468	10.72
7	A'	1397	1394	4.58
8	A'	1222	1219	44.11
9	A'	1150	1147	40.50
10	A'	1031	1029	9.93
11	A'	851	849	10.90
12	A'	497	496	21.34
13	A'	397	396	2.69
14	A'	281	280	3.76
15	A'	247	247	1.19
16	A"	3044	3037	16.09
17	A"	3011	3003	6.99
18	A"	2944	2937	10.48
19	A"	1467	1463	0.39
20	A"	1459	1455	2.91
21	A"	1381	1377	11.45
22	A"	1332	1329	2.55
23	A"	1109	1106	2.21
24	A"	929	927	2.16
25	A"	924	922	0.09
26	A"	271	270	0.57
27	A"	230	230	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	-0.944	0.000
Br2	-0.066	1.036	0.000
H3	1.545	-0.890	0.000
C4	-0.066	-1.591	1.285
C5	-0.066	-1.591	-1.285
H6	-1.164	-1.575	1.329
H7	0.261	-2.644	1.317
H8	0.324	-1.088	2.179
H9	-1.164	-1.575	-1.329
H10	0.261	-2.644	-1.317
H11	0.324	-1.088	-2.179

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0456	1.0962	1.5280	1.5280	2.1834	2.1589	2.1870	2.1834	2.1589	2.1870
Br2	2.0456		2.5102	2.9240	2.9240	3.1287	3.9222	3.0670	3.1287	3.9222	3.0670
H3	1.0962	2.5102		2.1760	2.1760	3.0935	2.5414	2.5053	3.0935	2.5414	2.5053
C4	1.5280	2.9240	2.1760		2.5693	1.0988	1.1035	1.0972	2.8347	2.8256	3.5212
C5	1.5280	2.9240	2.1760	2.5693		2.8347	2.8256	3.5212	1.0988	1.1035	1.0972
H6	2.1834	3.1287	3.0935	1.0988	2.8347		1.7813	1.7809	2.6575	3.1892	3.8407
H7	2.1589	3.9222	2.5414	1.1035	2.8256	1.7813		1.7804	3.1892	2.6335	3.8268
H8	2.1870	3.0670	2.5053	1.0972	3.5212	1.7809	1.7804		3.8407	3.8268	4.3572
H9	2.1834	3.1287	3.0935	2.8347	1.0988	2.6575	3.1892	3.8407		1.7813	1.7809
H10	2.1589	3.9222	2.5414	2.8256	1.1035	3.1892	2.6335	3.8268	1.7813		1.7804
H11	2.1870	3.0670	2.5053	3.5212	1.0972	3.8407	3.8268	4.3572	1.7809	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.395	C1	C4	H7	109.191
C1	C4	H8	111.782	C1	C5	H9	111.395
C1	C5	H10	109.191	C1	C5	H11	111.782
Br2	C1	H3	101.775	Br2	C1	C4	108.953
Br2	C1	C5	108.953	H3	C1	C4	110.964
H3	C1	C5	110.964	C4	C1	C5	114.439
H6	C4	H7	107.962	H6	C4	H8	108.379
H7	C4	H8	108.002	H9	C5	H10	107.962
H9	C5	H11	108.379	H10	C5	H11	108.002

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

using model chemistry: BLYP/6-311G*

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	-0.287
2	Br	-0.096
3	H	0.239
4	C	-0.563
5	C	-0.563
6	H	0.213
7	H	0.201
8	H	0.221
9	H	0.213
10	H	0.201
11	H	0.221

	x	y	z	Total
	0.490	-2.352	0.000	2.402
CHELPG
AIM
ESP

	x	y	z
x	6.262	-0.418	0.000
y	-0.418	10.348	0.000
z	0.000	0.000	7.381

<r²>	162.688
(<r²>)^1/2	12.755

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

using model chemistry: BLYP/6-311G*

States and conformations

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