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	hartrees
Energy at 0K	-2692.714713
Energy at 298.15K	-2692.725057
HF Energy	-2692.714713
Nuclear repulsion energy	250.072420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3025	27.24
2	A'	3099	3001	20.81
3	A'	3082	2984	7.87
4	A'	3021	2926	35.65
5	A'	1515	1467	4.84
6	A'	1499	1452	9.87
7	A'	1423	1378	3.43
8	A'	1248	1209	37.68
9	A'	1178	1141	36.23
10	A'	1051	1018	8.83
11	A'	882	854	9.21
12	A'	523	507	20.35
13	A'	387	375	1.92
14	A'	281	272	2.45
15	A'	248	240	0.70
16	A"	3117	3018	12.69
17	A"	3086	2988	3.74
18	A"	3016	2921	11.09
19	A"	1495	1448	0.22
20	A"	1487	1440	2.32
21	A"	1408	1363	7.84
22	A"	1359	1316	1.89
23	A"	1142	1106	1.56
24	A"	946	916	0.43
25	A"	935	905	1.01
26	A"	270	262	0.67
27	A"	233	225	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	-0.911	0.000
Br2	-0.066	1.013	0.000
H3	1.537	-0.867	0.000
C4	-0.066	-1.560	1.272
C5	-0.066	-1.560	-1.272
H6	-1.156	-1.538	1.305
H7	0.260	-2.605	1.296
H8	0.320	-1.058	2.159
H9	-1.156	-1.538	-1.305
H10	0.260	-2.605	-1.296
H11	0.320	-1.058	-2.159

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9917	1.0880	1.5186	1.5186	2.1623	2.1420	2.1683	2.1623	2.1420	2.1683
Br2	1.9917		2.4704	2.8708	2.8708	3.0663	3.8574	3.0167	3.0663	3.8574	3.0167
H3	1.0880	2.4704		2.1603	2.1603	3.0668	2.5166	2.4862	3.0668	2.5166	2.4862
C4	1.5186	2.8708	2.1603		2.5446	1.0911	1.0948	1.0898	2.7989	2.7921	3.4896
C5	1.5186	2.8708	2.1603	2.5446		2.7989	2.7921	3.4896	1.0911	1.0948	1.0898
H6	2.1623	3.0663	3.0668	1.0911	2.7989		1.7728	1.7712	2.6106	3.1482	3.7963
H7	2.1420	3.8574	2.5166	1.0948	2.7921	1.7728		1.7729	3.1482	2.5926	3.7869
H8	2.1683	3.0167	2.4862	1.0898	3.4896	1.7712	1.7729		3.7963	3.7869	4.3188
H9	2.1623	3.0663	3.0668	2.7989	1.0911	2.6106	3.1482	3.7963		1.7728	1.7712
H10	2.1420	3.8574	2.5166	2.7921	1.0948	3.1482	2.5926	3.7869	1.7728		1.7729
H11	2.1683	3.0167	2.4862	3.4896	1.0898	3.7963	3.7869	4.3188	1.7712	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.841	C1	C4	H7	109.017
C1	C4	H8	111.398	C1	C5	H9	110.841
C1	C5	H10	109.017	C1	C5	H11	111.398
Br2	C1	H3	102.693	Br2	C1	C4	108.988
Br2	C1	C5	108.988	H3	C1	C4	110.868
H3	C1	C5	110.868	C4	C1	C5	113.818
H6	C4	H7	108.396	H6	C4	H8	108.613
H7	C4	H8	108.500	H9	C5	H10	108.396
H9	C5	H11	108.613	H10	C5	H11	108.500

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.038
2	Br	-0.176
3	H	0.104
4	C	-0.196
5	C	-0.196
6	H	0.086
7	H	0.072
8	H	0.093
9	H	0.086
10	H	0.072
11	H	0.093

	x	y	z	Total
	0.485	-2.351	0.000	2.400
CHELPG
AIM
ESP

	x	y	z
x	6.847	-0.348	0.000
y	-0.348	10.460	0.000
z	0.000	0.000	7.984

<r²>	157.614
(<r²>)^1/2	12.554

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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