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	hartrees
Energy at 0K	-131.690177
Energy at 298.15K	-131.700485
HF Energy	-131.690177
Nuclear repulsion energy	108.780796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3047	52.06
2	A'	3141	3019	24.03
3	A'	3124	3003	14.01
4	A'	3040	2922	38.42
5	A'	1527	1468	14.35
6	A'	1511	1452	14.70
7	A'	1447	1391	10.20
8	A'	1262	1213	48.35
9	A'	1194	1147	52.09
10	A'	1068	1027	16.58
11	A'	893	858	9.28
12	A'	501	482	20.80
13	A'	400	384	3.04
14	A'	281	270	4.85
15	A'	248	238	1.26
16	A"	3159	3037	18.00
17	A"	3125	3004	9.54
18	A"	3034	2917	12.52
19	A"	1510	1452	3.06
20	A"	1499	1441	4.71
21	A"	1431	1376	20.91
22	A"	1367	1314	2.44
23	A"	1164	1119	4.08
24	A"	969	931	0.26
25	A"	960	922	3.96
26	A"	274	264	0.39
27	A"	219	211	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.461	-0.965	0.000
Br2	-0.067	1.047	0.000
H3	1.553	-0.908	0.000
C4	-0.067	-1.606	1.286
C5	-0.067	-1.606	-1.286
H6	-1.162	-1.574	1.320
H7	0.248	-2.660	1.319
H8	0.323	-1.102	2.176
H9	-1.162	-1.574	-1.320
H10	0.248	-2.660	-1.319
H11	0.323	-1.102	-2.176

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0801	1.0932	1.5305	1.5305	2.1787	2.1583	2.1849	2.1787	2.1583	2.1849
Br2	2.0801		2.5386	2.9476	2.9476	3.1317	3.9469	3.0828	3.1317	3.9469	3.0828
H3	1.0932	2.5386		2.1827	2.1827	3.0911	2.5523	2.5074	3.0911	2.5523	2.5074
C4	1.5305	2.9476	2.1827		2.5718	1.0959	1.1006	1.0948	2.8266	2.8280	3.5202
C5	1.5305	2.9476	2.1827	2.5718		2.8266	2.8280	3.5202	1.0959	1.1006	1.0948
H6	2.1787	3.1317	3.0911	1.0959	2.8266		1.7793	1.7777	2.6397	3.1830	3.8275
H7	2.1583	3.9469	2.5523	1.1006	2.8280	1.7793		1.7798	3.1830	2.6387	3.8279
H8	2.1849	3.0828	2.5074	1.0948	3.5202	1.7777	1.7798		3.8275	3.8279	4.3525
H9	2.1787	3.1317	3.0911	2.8266	1.0959	2.6397	3.1830	3.8275		1.7793	1.7777
H10	2.1583	3.9469	2.5523	2.8280	1.1006	3.1830	2.6387	3.8279	1.7793		1.7798
H11	2.1849	3.0828	2.5074	3.5202	1.0948	3.8275	3.8279	4.3525	1.7777	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.014	C1	C4	H7	109.133
C1	C4	H8	111.586	C1	C5	H9	111.014
C1	C5	H10	109.133	C1	C5	H11	111.586
Br2	C1	H3	101.707	Br2	C1	C4	108.487
Br2	C1	C5	108.487	H3	C1	C4	111.501
H3	C1	C5	111.501	C4	C1	C5	114.312
H6	C4	H7	108.202	H6	C4	H8	108.483
H7	C4	H8	108.326	H9	C5	H10	108.202
H9	C5	H11	108.483	H10	C5	H11	108.326

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

using model chemistry: B3LYP/LANL2DZ

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	-0.291
2	Br	-0.099
3	H	0.252
4	C	-0.571
5	C	-0.571
6	H	0.218
7	H	0.195
8	H	0.227
9	H	0.218
10	H	0.195
11	H	0.227

	x	y	z	Total
	0.499	-2.702	0.000	2.748
CHELPG
AIM
ESP

	x	y	z
x	4.876	-0.755	0.000
y	-0.755	9.406	0.000
z	0.000	0.000	5.578

<r²>	131.251
(<r²>)^1/2	11.456

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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