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	hartrees
Energy at 0K	-2690.206079
Energy at 298.15K	-2690.216462
HF Energy	-2690.206079
Nuclear repulsion energy	246.853436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3047	27.34
2	A'	3040	3024	13.13
3	A'	3022	3006	12.49
4	A'	2958	2942	42.82
5	A'	1477	1469	7.39
6	A'	1461	1453	11.96
7	A'	1389	1382	5.38
8	A'	1221	1214	47.59
9	A'	1147	1141	36.81
10	A'	1028	1022	9.23
11	A'	856	851	10.64
12	A'	521	518	21.02
13	A'	410	408	3.59
14	A'	290	289	3.07
15	A'	273	271	1.58
16	A"	3056	3040	12.98
17	A"	3023	3007	4.93
18	A"	2951	2935	13.08
19	A"	1456	1448	0.16
20	A"	1449	1441	3.10
21	A"	1373	1366	10.24
22	A"	1320	1313	2.97
23	A"	1104	1098	2.03
24	A"	922	918	1.89
25	A"	920	915	0.02
26	A"	286	284	0.57
27	A"	248	247	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.468	-0.936	0.000
Br2	-0.067	1.028	0.000
H3	1.565	-0.885	0.000
C4	-0.067	-1.580	1.281
C5	-0.067	-1.580	-1.281
H6	-1.168	-1.542	1.306
H7	0.244	-2.641	1.311
H8	0.319	-1.083	2.182
H9	-1.168	-1.542	-1.306
H10	0.244	-2.641	-1.311
H11	0.319	-1.083	-2.182

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0359	1.0982	1.5304	1.5304	2.1791	2.1622	2.1923	2.1791	2.1622	2.1923
Br2	2.0359		2.5148	2.9060	2.9060	3.0862	3.9085	3.0608	3.0862	3.9085	3.0608
H3	1.0982	2.5148		2.1883	2.1883	3.0992	2.5589	2.5206	3.0992	2.5589	2.5206
C4	1.5304	2.9060	2.1883		2.5617	1.1012	1.1055	1.0997	2.8115	2.8176	3.5200
C5	1.5304	2.9060	2.1883	2.5617		2.8115	2.8176	3.5200	1.1012	1.1055	1.0997
H6	2.1791	3.0862	3.0992	1.1012	2.8115		1.7882	1.7860	2.6122	3.1697	3.8198
H7	2.1622	3.9085	2.5589	1.1055	2.8176	1.7882		1.7865	3.1697	2.6221	3.8257
H8	2.1923	3.0608	2.5206	1.0997	3.5200	1.7860	1.7865		3.8198	3.8257	4.3646
H9	2.1791	3.0862	3.0992	2.8115	1.1012	2.6122	3.1697	3.8198		1.7882	1.7860
H10	2.1622	3.9085	2.5589	2.8176	1.1055	3.1697	2.6221	3.8257	1.7882		1.7865
H11	2.1923	3.0608	2.5206	3.5200	1.0997	3.8198	3.8257	4.3646	1.7860	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.744	C1	C4	H7	109.165
C1	C4	H8	111.882	C1	C5	H9	110.744
C1	C5	H10	109.165	C1	C5	H11	111.882
Br2	C1	H3	102.571	Br2	C1	C4	108.312
Br2	C1	C5	108.312	H3	C1	C4	111.654
H3	C1	C5	111.654	C4	C1	C5	113.637
H6	C4	H7	108.259	H6	C4	H8	108.473
H7	C4	H8	108.217	H9	C5	H10	108.259
H9	C5	H11	108.473	H10	C5	H11	108.217

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

using model chemistry: BLYP/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	-0.052
2	Br	-0.160
3	H	0.167
4	C	-0.454
5	C	-0.454
6	H	0.163
7	H	0.148
8	H	0.165
9	H	0.163
10	H	0.148
11	H	0.165

	x	y	z	Total
	0.484	-2.424	0.000	2.472
CHELPG
AIM
ESP

	x	y	z
x	7.534	-0.288	0.000
y	-0.288	11.038	0.000
z	0.000	0.000	8.490

<r²>	161.511
(<r²>)^1/2	12.709

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

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

States and conformations

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