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	hartrees
Energy at 0K	-2690.171839
Energy at 298.15K	-2690.182109
HF Energy	-2690.171839
Nuclear repulsion energy	246.338754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3043	31.67
2	A'	3042	3017	22.84
3	A'	3027	3002	6.16
4	A'	2966	2942	38.67
5	A'	1497	1485	4.92
6	A'	1483	1471	7.46
7	A'	1408	1397	2.21
8	A'	1223	1213	42.83
9	A'	1156	1146	42.78
10	A'	1028	1019	5.86
11	A'	858	851	9.07
12	A'	507	503	19.08
13	A'	393	390	2.36
14	A'	282	280	3.36
15	A'	250	248	1.02
16	A"	3062	3038	12.72
17	A"	3030	3005	5.01
18	A"	2959	2935	10.20
19	A"	1477	1465	0.30
20	A"	1471	1459	1.89
21	A"	1393	1381	6.58
22	A"	1338	1327	3.95
23	A"	1115	1106	1.82
24	A"	932	924	1.66
25	A"	927	920	0.00
26	A"	274	272	0.75
27	A"	231	229	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	-0.933	0.000
Br2	-0.066	1.034	0.000
H3	1.550	-0.898	0.000
C4	-0.066	-1.591	1.287
C5	-0.066	-1.591	-1.287
H6	-1.166	-1.569	1.326
H7	0.259	-2.647	1.317
H8	0.323	-1.085	2.183
H9	-1.166	-1.569	-1.326
H10	0.259	-2.647	-1.317
H11	0.323	-1.085	-2.183

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0342	1.0988	1.5350	1.5350	2.1867	2.1698	2.1925	2.1867	2.1698	2.1925
Br2	2.0342		2.5188	2.9235	2.9235	3.1219	3.9230	3.0675	3.1219	3.9230	3.0675
H3	1.0988	2.5188		2.1786	2.1786	3.0964	2.5413	2.5117	3.0964	2.5413	2.5117
C4	1.5350	2.9235	2.1786		2.5735	1.1015	1.1052	1.1003	2.8356	2.8285	3.5283
C5	1.5350	2.9235	2.1786	2.5735		2.8356	2.8285	3.5283	1.1015	1.1052	1.1003
H6	2.1867	3.1219	3.0964	1.1015	2.8356		1.7874	1.7848	2.6530	3.1911	3.8433
H7	2.1698	3.9230	2.5413	1.1052	2.8285	1.7874		1.7870	3.1911	2.6342	3.8336
H8	2.1925	3.0675	2.5117	1.1003	3.5283	1.7848	1.7870		3.8433	3.8336	4.3669
H9	2.1867	3.1219	3.0964	2.8356	1.1015	2.6530	3.1911	3.8433		1.7874	1.7848
H10	2.1698	3.9230	2.5413	2.8285	1.1052	3.1911	2.6342	3.8336	1.7874		1.7870
H11	2.1925	3.0675	2.5117	3.5283	1.1003	3.8433	3.8336	4.3669	1.7848	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.007	C1	C4	H7	109.463
C1	C4	H8	111.542	C1	C5	H9	111.007
C1	C5	H10	109.463	C1	C5	H11	111.542
Br2	C1	H3	102.913	Br2	C1	C4	109.186
Br2	C1	C5	109.186	H3	C1	C4	110.524
H3	C1	C5	110.524	C4	C1	C5	113.921
H6	C4	H7	108.185	H6	C4	H8	108.303
H7	C4	H8	108.240	H9	C5	H10	108.185
H9	C5	H11	108.303	H10	C5	H11	108.240

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

using model chemistry: BLYP/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	-0.082
2	Br	-0.171
3	H	0.161
4	C	-0.397
5	C	-0.397
6	H	0.152
7	H	0.136
8	H	0.155
9	H	0.152
10	H	0.136
11	H	0.155

	x	y	z	Total
	0.451	-2.272	0.000	2.316
CHELPG
AIM
ESP

	x	y	z
x	6.095	-0.374	0.000
y	-0.374	9.544	0.000
z	0.000	0.000	6.939

<r²>	161.427
(<r²>)^1/2	12.705

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

using model chemistry: BLYP/6-31G*

States and conformations

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