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	hartrees
Energy at 0K	-2690.192775
Energy at 298.15K	-2690.203475
HF Energy	-2690.192775
Nuclear repulsion energy	251.105600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	2946	36.02
2	A'	3245	2923	16.36
3	A'	3222	2903	25.23
4	A'	3162	2849	46.06
5	A'	1623	1462	5.16
6	A'	1610	1451	8.21
7	A'	1549	1396	3.32
8	A'	1370	1234	64.02
9	A'	1282	1155	30.77
10	A'	1153	1038	10.34
11	A'	941	848	11.14
12	A'	576	519	32.51
13	A'	431	388	2.35
14	A'	319	287	3.01
15	A'	281	253	0.86
16	A"	3250	2929	18.11
17	A"	3219	2900	4.93
18	A"	3155	2842	12.79
19	A"	1604	1445	0.40
20	A"	1599	1441	2.45
21	A"	1536	1384	5.97
22	A"	1476	1330	0.52
23	A"	1223	1102	0.66
24	A"	1029	927	0.03
25	A"	1017	917	1.00
26	A"	306	276	0.57
27	A"	260	234	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.905	-0.440	0.000
Br2	-0.672	0.758	0.000
H3	1.732	0.250	0.000
C4	0.905	-1.270	1.269
C5	0.905	-1.270	-1.269
H6	0.039	-1.918	1.309
H7	1.797	-1.889	1.286
H8	0.907	-0.644	2.150
H9	0.039	-1.918	-1.309
H10	1.797	-1.889	-1.286
H11	0.907	-0.644	-2.150

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9799	1.0773	1.5161	1.5161	2.1561	2.1326	2.1595	2.1561	2.1326	2.1595
Br2	1.9799		2.4570	2.8647	2.8647	3.0628	3.8407	3.0131	3.0628	3.8407	3.0131
H3	1.0773	2.4570		2.1457	2.1457	3.0465	2.4964	2.4702	3.0465	2.4964	2.4702
C4	1.5161	2.8647	2.1457		2.5377	1.0823	1.0858	1.0807	2.7958	2.7758	3.4755
C5	1.5161	2.8647	2.1457	2.5377		2.7958	2.7758	3.4755	1.0823	1.0858	1.0807
H6	2.1561	3.0628	3.0465	1.0823	2.7958		1.7578	1.7559	2.6186	3.1344	3.7872
H7	2.1326	3.8407	2.4964	1.0858	2.7758	1.7578		1.7573	3.1344	2.5718	3.7611
H8	2.1595	3.0131	2.4702	1.0807	3.4755	1.7559	1.7573		3.7872	3.7611	4.2998
H9	2.1561	3.0628	3.0465	2.7958	1.0823	2.6186	3.1344	3.7872		1.7578	1.7559
H10	2.1326	3.8407	2.4964	2.7758	1.0858	3.1344	2.5718	3.7611	1.7578		1.7573
H11	2.1595	3.0131	2.4702	3.4755	1.0807	3.7872	3.7611	4.2998	1.7559	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.051	C1	C4	H7	108.980
C1	C4	H8	111.430	C1	C5	H9	111.051
C1	C5	H10	108.980	C1	C5	H11	111.430
Br2	C1	H3	102.955	Br2	C1	C4	109.337
Br2	C1	C5	109.337	H3	C1	C4	110.515
H3	C1	C5	110.515	C4	C1	C5	113.635
H6	C4	H7	108.338	H6	C4	H8	108.545
H7	C4	H8	108.410	H9	C5	H10	108.338
H9	C5	H11	108.545	H10	C5	H11	108.410

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

using model chemistry: ROHF/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	-0.026
2	Br	-0.219
3	H	0.140
4	C	-0.275
5	C	-0.275
6	H	0.108
7	H	0.099
8	H	0.121
9	H	0.108
10	H	0.099
11	H	0.121

	x	y	z	Total
	1.995	-1.679	0.000	2.607
CHELPG
AIM
ESP

<r²>	156.965
(<r²>)^1/2	12.529

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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