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	hartrees
Energy at 0K	-2690.149225
Energy at 298.15K	-2690.159912
HF Energy	-2690.149225
Nuclear repulsion energy	251.181799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	2967	34.93
2	A'	3248	2944	16.08
3	A'	3225	2924	24.60
4	A'	3166	2869	45.75
5	A'	1623	1471	5.38
6	A'	1610	1459	8.56
7	A'	1549	1404	3.42
8	A'	1370	1242	62.57
9	A'	1281	1161	30.06
10	A'	1153	1045	10.25
11	A'	941	853	10.94
12	A'	577	523	32.02
13	A'	431	391	2.33
14	A'	319	289	2.99
15	A'	281	255	0.85
16	A"	3254	2949	17.77
17	A"	3223	2921	4.79
18	A"	3158	2863	12.90
19	A"	1603	1453	0.39
20	A"	1599	1449	2.60
21	A"	1536	1392	6.09
22	A"	1476	1338	0.48
23	A"	1222	1108	0.64
24	A"	1028	932	0.05
25	A"	1017	922	0.94
26	A"	307	278	0.59
27	A"	260	236	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.905	-0.439	0.000
Br2	-0.672	0.757	0.000
H3	1.732	0.251	0.000
C4	0.905	-1.268	1.269
C5	0.905	-1.268	-1.269
H6	0.040	-1.916	1.308
H7	1.797	-1.887	1.286
H8	0.906	-0.642	2.149
H9	0.040	-1.916	-1.308
H10	1.797	-1.887	-1.286
H11	0.906	-0.642	-2.149

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9791	1.0769	1.5154	1.5154	2.1541	2.1321	2.1586	2.1541	2.1321	2.1586
Br2	1.9791		2.4560	2.8629	2.8629	3.0593	3.8390	3.0108	3.0593	3.8390	3.0108
H3	1.0769	2.4560		2.1449	2.1449	3.0447	2.4961	2.4692	3.0447	2.4961	2.4692
C4	1.5154	2.8629	2.1449		2.5373	1.0820	1.0856	1.0805	2.7940	2.7761	3.4747
C5	1.5154	2.8629	2.1449	2.5373		2.7940	2.7761	3.4747	1.0820	1.0856	1.0805
H6	2.1541	3.0593	3.0447	1.0820	2.7940		1.7578	1.7559	2.6153	3.1335	3.7848
H7	2.1321	3.8390	2.4961	1.0856	2.7761	1.7578		1.7572	3.1335	2.5728	3.7612
H8	2.1586	3.0108	2.4692	1.0805	3.4747	1.7559	1.7572		3.7848	3.7612	4.2982
H9	2.1541	3.0593	3.0447	2.7940	1.0820	2.6153	3.1335	3.7848		1.7578	1.7559
H10	2.1321	3.8390	2.4961	2.7761	1.0856	3.1335	2.5728	3.7612	1.7578		1.7572
H11	2.1586	3.0108	2.4692	3.4747	1.0805	3.7848	3.7612	4.2982	1.7559	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.959	C1	C4	H7	108.995
C1	C4	H8	111.410	C1	C5	H9	110.959
C1	C5	H10	108.995	C1	C5	H11	111.410
Br2	C1	H3	102.954	Br2	C1	C4	109.301
Br2	C1	C5	109.301	H3	C1	C4	110.526
H3	C1	C5	110.526	C4	C1	C5	113.680
H6	C4	H7	108.381	H6	C4	H8	108.581
H7	C4	H8	108.433	H9	C5	H10	108.381
H9	C5	H11	108.581	H10	C5	H11	108.433

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

using model chemistry: HF/Def2TZVPP

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	0.125
2	Br	-0.227
3	H	0.063
4	C	-0.183
5	C	-0.183
6	H	0.067
7	H	0.055
8	H	0.080
9	H	0.067
10	H	0.055
11	H	0.080

	x	y	z	Total
	1.997	-1.679	0.000	2.609
CHELPG
AIM
ESP

	x	y	z
x	8.365	-1.658	0.000
y	-1.658	8.447	0.000
z	0.000	0.000	7.627

<r²>	156.891
(<r²>)^1/2	12.526

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

using model chemistry: HF/Def2TZVPP

States and conformations

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