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	hartrees
Energy at 0K	-2663.142565
Energy at 298.15K	-2663.152821
HF Energy	-2663.142565
Nuclear repulsion energy	249.436948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3110	0.68
2	A'	3501	3099	0.43
3	A'	3386	2997	2.68
4	A'	3332	2949	0.96
5	A'	1685	1491	3.35
6	A'	1679	1486	5.57
7	A'	1578	1397	0.95
8	A'	1401	1240	41.18
9	A'	1284	1136	18.09
10	A'	1165	1031	12.33
11	A'	975	863	2.19
12	A'	653	578	4.82
13	A'	420	372	0.53
14	A'	308	273	0.82
15	A'	243	215	0.12
16	A"	3513	3109	0.12
17	A"	3500	3097	0.21
18	A"	3332	2949	0.80
19	A"	1676	1483	1.20
20	A"	1673	1481	0.47
21	A"	1563	1384	1.87
22	A"	1472	1303	4.79
23	A"	1228	1087	4.83
24	A"	1047	926	0.13
25	A"	1022	904	2.04
26	A"	292	259	0.84
27	A"	226	200	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.870	-0.441	0.000
Br2	-0.648	0.783	0.000
H3	1.778	0.190	0.000
C4	0.870	-1.313	1.285
C5	0.870	-1.313	-1.285
H6	-0.027	-1.948	1.326
H7	1.758	-1.963	1.289
H8	0.895	-0.682	2.184
H9	-0.027	-1.948	-1.326
H10	1.758	-1.963	-1.289
H11	0.895	-0.682	-2.184

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9501	1.1064	1.5525	1.5525	2.1980	2.1833	2.1976	2.1980	2.1833	2.1976
Br2	1.9501		2.4973	2.8893	2.8893	3.0988	3.8720	3.0492	3.0988	3.8720	3.0492
H3	1.1064	2.4973		2.1763	2.1763	3.0964	2.5101	2.5124	3.0964	2.5101	2.5124
C4	1.5525	2.8893	2.1763		2.5691	1.0993	1.1007	1.0993	2.8319	2.7989	3.5259
C5	1.5525	2.8893	2.1763	2.5691		2.8319	2.7989	3.5259	1.0993	1.1007	1.0993
H6	2.1980	3.0988	3.0964	1.0993	2.8319		1.7851	1.7859	2.6511	3.1655	3.8433
H7	2.1833	3.8720	2.5101	1.1007	2.7989	1.7851		1.7857	3.1655	2.5777	3.8012
H8	2.1976	3.0492	2.5124	1.0993	3.5259	1.7859	1.7857		3.8433	3.8012	4.3685
H9	2.1980	3.0988	3.0964	2.8319	1.0993	2.6511	3.1655	3.8433		1.7851	1.7859
H10	2.1833	3.8720	2.5101	2.7989	1.1007	3.1655	2.5777	3.8012	1.7851		1.7857
H11	2.1976	3.0492	2.5124	3.5259	1.0993	3.8433	3.8012	4.3685	1.7859	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.805	C1	C4	H7	109.569
C1	C4	H8	110.775	C1	C5	H9	110.805
C1	C5	H10	109.569	C1	C5	H11	110.775
Br2	C1	H3	106.281	Br2	C1	C4	110.648
Br2	C1	C5	110.648	H3	C1	C4	108.706
H3	C1	C5	108.706	C4	C1	C5	111.667
H6	C4	H7	108.468	H6	C4	H8	108.640
H7	C4	H8	108.521	H9	C5	H10	108.468
H9	C5	H11	108.640	H10	C5	H11	108.521

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

using model chemistry: B3PW91/STO-3G

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	-0.091
2	Br	-0.050
3	H	0.091
4	C	-0.230
5	C	-0.230
6	H	0.085
7	H	0.083
8	H	0.086
9	H	0.085
10	H	0.083
11	H	0.086

	x	y	z	Total
	1.280	-1.141	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	3.595	-1.131	0.000
y	-1.131	3.471	0.000
z	0.000	0.000	2.683

<r²>	156.997
(<r²>)^1/2	12.530

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

using model chemistry: B3PW91/STO-3G

States and conformations

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