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	hartrees
Energy at 0K	-2690.285211
Energy at 298.15K	-2690.295727
HF Energy	-2690.285211
Nuclear repulsion energy	249.526464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3031	24.30
2	A'	3121	3010	14.00
3	A'	3104	2993	12.40
4	A'	3037	2928	36.76
5	A'	1514	1460	7.66
6	A'	1500	1446	12.28
7	A'	1429	1378	6.43
8	A'	1264	1219	51.07
9	A'	1184	1142	31.42
10	A'	1063	1025	10.65
11	A'	891	859	9.32
12	A'	546	527	21.44
13	A'	423	407	3.18
14	A'	302	291	2.77
15	A'	283	273	1.16
16	A"	3136	3024	11.85
17	A"	3104	2993	3.49
18	A"	3031	2922	12.71
19	A"	1493	1439	0.32
20	A"	1487	1434	3.22
21	A"	1415	1364	12.09
22	A"	1359	1311	1.33
23	A"	1144	1103	1.30
24	A"	953	919	0.31
25	A"	946	912	1.42
26	A"	297	287	0.56
27	A"	256	247	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.464	-0.916	0.000
Br2	-0.067	1.016	0.000
H3	1.554	-0.874	0.000
C4	-0.067	-1.563	1.270
C5	-0.067	-1.563	-1.270
H6	-1.160	-1.525	1.294
H7	0.242	-2.616	1.297
H8	0.316	-1.070	2.167
H9	-1.160	-1.525	-1.294
H10	0.242	-2.616	-1.297
H11	0.316	-1.070	-2.167

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0034	1.0911	1.5206	1.5206	2.1636	2.1492	2.1776	2.1636	2.1492	2.1776
Br2	2.0034		2.4895	2.8742	2.8742	3.0532	3.8684	3.0320	3.0532	3.8684	3.0320
H3	1.0911	2.4895		2.1714	2.1714	3.0765	2.5371	2.5038	3.0765	2.5371	2.5038
C4	1.5206	2.8742	2.1714		2.5398	1.0942	1.0978	1.0927	2.7871	2.7914	3.4932
C5	1.5206	2.8742	2.1714	2.5398		2.7871	2.7914	3.4932	1.0942	1.0978	1.0927
H6	2.1636	3.0532	3.0765	1.0942	2.7871		1.7769	1.7742	2.5870	3.1411	3.7895
H7	2.1492	3.8684	2.5371	1.0978	2.7914	1.7769		1.7755	3.1411	2.5933	3.7937
H8	2.1776	3.0320	2.5038	1.0927	3.4932	1.7742	1.7755		3.7895	3.7937	4.3343
H9	2.1636	3.0532	3.0765	2.7871	1.0942	2.5870	3.1411	3.7895		1.7769	1.7742
H10	2.1492	3.8684	2.5371	2.7914	1.0978	3.1411	2.5933	3.7937	1.7769		1.7755
H11	2.1776	3.0320	2.5038	3.4932	1.0927	3.7895	3.7937	4.3343	1.7742	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.611	C1	C4	H7	109.263
C1	C4	H8	111.830	C1	C5	H9	110.611
C1	C5	H10	109.263	C1	C5	H11	111.830
Br2	C1	H3	103.133	Br2	C1	C4	108.513
Br2	C1	C5	108.513	H3	C1	C4	111.427
H3	C1	C5	111.427	C4	C1	C5	113.253
H6	C4	H7	108.310	H6	C4	H8	108.442
H7	C4	H8	108.292	H9	C5	H10	108.310
H9	C5	H11	108.442	H10	C5	H11	108.292

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

using model chemistry: B3LYP/6-31+G**

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	-0.085
2	Br	-0.171
3	H	0.174
4	C	-0.440
5	C	-0.440
6	H	0.165
7	H	0.149
8	H	0.167
9	H	0.165
10	H	0.149
11	H	0.167

	x	y	z	Total
	0.496	-2.406	0.000	2.457
CHELPG
AIM
ESP

	x	y	z
x	7.204	-0.301	0.000
y	-0.301	10.431	0.000
z	0.000	0.000	8.012

<r²>	158.381
(<r²>)^1/2	12.585

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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