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	hartrees
Energy at 0K	-2692.126274
Energy at 298.15K	-2692.136591
HF Energy	-2692.126274
Nuclear repulsion energy	248.704270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3039	28.47
2	A'	3044	3012	31.94
3	A'	3024	2993	1.78
4	A'	2967	2936	34.91
5	A'	1475	1459	9.17
6	A'	1459	1444	12.42
7	A'	1382	1367	7.06
8	A'	1221	1209	41.98
9	A'	1147	1135	35.25
10	A'	1029	1018	12.91
11	A'	875	866	8.95
12	A'	519	513	18.55
13	A'	396	392	2.10
14	A'	287	284	2.64
15	A'	254	251	0.98
16	A"	3066	3034	13.23
17	A"	3034	3002	3.90
18	A"	2961	2930	11.87
19	A"	1451	1436	0.43
20	A"	1445	1430	3.13
21	A"	1367	1353	17.38
22	A"	1320	1306	1.01
23	A"	1126	1114	1.91
24	A"	926	917	0.52
25	A"	917	908	1.75
26	A"	274	272	0.60
27	A"	236	233	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	-0.921	0.000
Br2	-0.065	1.020	0.000
H3	1.547	-0.876	0.000
C4	-0.065	-1.569	1.275
C5	-0.065	-1.569	-1.275
H6	-1.165	-1.551	1.315
H7	0.260	-2.623	1.305
H8	0.321	-1.067	2.172
H9	-1.165	-1.551	-1.315
H10	0.260	-2.623	-1.305
H11	0.321	-1.067	-2.172

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0076	1.0990	1.5193	1.5193	2.1744	2.1534	2.1807	2.1744	2.1534	2.1807
Br2	2.0076		2.4884	2.8856	2.8856	3.0901	3.8838	3.0370	3.0901	3.8838	3.0370
H3	1.0990	2.4884		2.1686	2.1686	3.0880	2.5323	2.5011	3.0880	2.5323	2.5011
C4	1.5193	2.8856	2.1686		2.5490	1.1004	1.1041	1.0986	2.8129	2.8054	3.5043
C5	1.5193	2.8856	2.1686	2.5490		2.8129	2.8054	3.5043	1.1004	1.1041	1.0986
H6	2.1744	3.0901	3.0880	1.1004	2.8129		1.7832	1.7828	2.6291	3.1686	3.8209
H7	2.1534	3.8838	2.5323	1.1041	2.8054	1.7832		1.7829	3.1686	2.6094	3.8098
H8	2.1807	3.0370	2.5011	1.0986	3.5043	1.7828	1.7829		3.8209	3.8098	4.3441
H9	2.1744	3.0901	3.0880	2.8129	1.1004	2.6291	3.1686	3.8209		1.7832	1.7828
H10	2.1534	3.8838	2.5323	2.8054	1.1041	3.1686	2.6094	3.8098	1.7832		1.7829
H11	2.1807	3.0370	2.5011	3.5043	1.0986	3.8209	3.8098	4.3441	1.7828	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.198	C1	C4	H7	109.318
C1	C4	H8	111.812	C1	C5	H9	111.198
C1	C5	H10	109.318	C1	C5	H11	111.812
Br2	C1	H3	102.480	Br2	C1	C4	109.016
Br2	C1	C5	109.016	H3	C1	C4	110.812
H3	C1	C5	110.812	C4	C1	C5	114.044
H6	C4	H7	107.973	H6	C4	H8	108.338
H7	C4	H8	108.077	H9	C5	H10	107.973
H9	C5	H11	108.338	H10	C5	H11	108.077

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

using model chemistry: PBEPBE/6-311G*

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	-0.352
2	Br	-0.069
3	H	0.261
4	C	-0.613
5	C	-0.613
6	H	0.232
7	H	0.220
8	H	0.240
9	H	0.232
10	H	0.220
11	H	0.240

	x	y	z	Total
	0.476	-2.256	0.000	2.306
CHELPG
AIM
ESP

	x	y	z
x	6.250	-0.389	0.000
y	-0.389	10.097	0.000
z	0.000	0.000	7.358

<r²>	159.289
(<r²>)^1/2	12.621

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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