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	hartrees
Energy at 0K	-2690.493482
Energy at 298.15K	-2690.503902
HF Energy	-2690.493482
Nuclear repulsion energy	251.775166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3026	21.43
2	A'	3162	3002	27.60
3	A'	3145	2985	1.73
4	A'	3078	2922	27.04
5	A'	1531	1454	7.31
6	A'	1520	1443	9.70
7	A'	1443	1370	5.29
8	A'	1268	1203	45.16
9	A'	1193	1133	31.52
10	A'	1064	1011	9.07
11	A'	912	866	6.86
12	A'	550	522	18.27
13	A'	397	377	1.80
14	A'	295	280	1.96
15	A'	262	249	0.72
16	A"	3183	3022	9.64
17	A"	3154	2994	2.23
18	A"	3074	2919	11.47
19	A"	1511	1434	0.28
20	A"	1508	1431	2.80
21	A"	1432	1359	12.37
22	A"	1373	1303	0.80
23	A"	1170	1111	0.95
24	A"	963	914	0.03
25	A"	948	900	1.82
26	A"	285	270	0.77
27	A"	242	230	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	-0.902	0.000
Br2	-0.066	1.003	0.000
H3	1.542	-0.865	0.000
C4	-0.066	-1.545	1.267
C5	-0.066	-1.545	-1.267
H6	-1.157	-1.518	1.296
H7	0.253	-2.592	1.302
H8	0.315	-1.039	2.155
H9	-1.157	-1.518	-1.296
H10	0.253	-2.592	-1.302
H11	0.315	-1.039	-2.155

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9740	1.0896	1.5124	1.5124	2.1560	2.1432	2.1636	2.1560	2.1432	2.1636
Br2	1.9740		2.4641	2.8457	2.8457	3.0371	3.8371	2.9927	3.0371	3.8371	2.9927
H3	1.0896	2.4641		2.1566	2.1566	3.0638	2.5179	2.4859	3.0638	2.5179	2.4859
C4	1.5124	2.8457	2.1566		2.5337	1.0921	1.0951	1.0906	2.7853	2.7926	3.4798
C5	1.5124	2.8457	2.1566	2.5337		2.7853	2.7926	3.4798	1.0921	1.0951	1.0906
H6	2.1560	3.0371	3.0638	1.0921	2.7853		1.7729	1.7700	2.5911	3.1451	3.7816
H7	2.1432	3.8371	2.5179	1.0951	2.7926	1.7729		1.7732	3.1451	2.6045	3.7907
H8	2.1636	2.9927	2.4859	1.0906	3.4798	1.7700	1.7732		3.7816	3.7907	4.3098
H9	2.1560	3.0371	3.0638	2.7853	1.0921	2.5911	3.1451	3.7816		1.7729	1.7700
H10	2.1432	3.8371	2.5179	2.7926	1.0951	3.1451	2.6045	3.7907	1.7729		1.7732
H11	2.1636	2.9927	2.4859	3.4798	1.0906	3.7816	3.7907	4.3098	1.7700	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.714	C1	C4	H7	109.517
C1	C4	H8	111.413	C1	C5	H9	110.714
C1	C5	H10	109.517	C1	C5	H11	111.413
Br2	C1	H3	103.273	Br2	C1	C4	108.697
Br2	C1	C5	108.697	H3	C1	C4	110.905
H3	C1	C5	110.905	C4	C1	C5	113.786
H6	C4	H7	108.306	H6	C4	H8	108.372
H7	C4	H8	108.437	H9	C5	H10	108.306
H9	C5	H11	108.372	H10	C5	H11	108.437

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

using model chemistry: B1B95/6-31G*

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	-0.172
2	Br	-0.156
3	H	0.206
4	C	-0.479
5	C	-0.479
6	H	0.183
7	H	0.169
8	H	0.188
9	H	0.183
10	H	0.169
11	H	0.188

	x	y	z	Total
	0.458	-2.200	0.000	2.247
CHELPG
AIM
ESP

	x	y	z
x	5.967	-0.359	0.000
y	-0.359	9.003	0.000
z	0.000	0.000	6.688

<r²>	155.216
(<r²>)^1/2	12.459

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

using model chemistry: B1B95/6-31G*

States and conformations

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