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	hartrees
Energy at 0K	-2691.151989
Energy at 298.15K	-2691.145598
HF Energy	-2687.661770
Nuclear repulsion energy	251.458660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3306	42.86
2	A'	3283	3283	16.21
3	A'	3263	3263	25.18
4	A'	3194	3194	39.97
5	A'	1640	1640	5.65
6	A'	1630	1630	5.52
7	A'	1562	1562	2.87
8	A'	1378	1378	66.51
9	A'	1286	1286	28.77
10	A'	1156	1156	8.48
11	A'	948	948	9.94
12	A'	590	590	32.15
13	A'	430	430	2.17
14	A'	322	322	2.60
15	A'	286	286	0.69
16	A"	3290	3290	17.05
17	A"	3260	3260	5.18
18	A"	3188	3188	15.87
19	A"	1620	1620	1.41
20	A"	1619	1619	1.08
21	A"	1550	1550	5.28
22	A"	1480	1480	0.54
23	A"	1228	1228	0.62
24	A"	1032	1032	0.01
25	A"	1019	1019	1.23
26	A"	312	312	0.72
27	A"	265	265	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.910	-0.422	0.000
Br2	-0.675	0.746	0.000
H3	1.737	0.276	0.000
C4	0.910	-1.254	1.274
C5	0.910	-1.254	-1.274
H6	0.045	-1.911	1.310
H7	1.809	-1.871	1.300
H8	0.902	-0.625	2.158
H9	0.045	-1.911	-1.310
H10	1.809	-1.871	-1.300
H11	0.902	-0.625	-2.158

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9700	1.0818	1.5214	1.5214	2.1632	2.1436	2.1672	2.1632	2.1436	2.1672
Br2	1.9700		2.4578	2.8531	2.8531	3.0486	3.8355	3.0037	3.0486	3.8355	3.0037
H3	1.0818	2.4578		2.1556	2.1556	3.0590	2.5102	2.4828	3.0590	2.5102	2.4828
C4	1.5214	2.8531	2.1556		2.5474	1.0866	1.0900	1.0854	2.8026	2.7948	3.4887
C5	1.5214	2.8531	2.1556	2.5474		2.8026	2.7948	3.4887	1.0866	1.0900	1.0854
H6	2.1632	3.0486	3.0590	1.0866	2.8026		1.7646	1.7623	2.6198	3.1504	3.7962
H7	2.1436	3.8355	2.5102	1.0900	2.7948	1.7646		1.7640	3.1504	2.5998	3.7857
H8	2.1672	3.0037	2.4828	1.0854	3.4887	1.7623	1.7640		3.7962	3.7857	4.3154
H9	2.1632	3.0486	3.0590	2.8026	1.0866	2.6198	3.1504	3.7962		1.7646	1.7623
H10	2.1436	3.8355	2.5102	2.7948	1.0900	3.1504	2.5998	3.7857	1.7646		1.7640
H11	2.1672	3.0037	2.4828	3.4887	1.0854	3.7962	3.7857	4.3154	1.7623	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.984	C1	C4	H7	109.227
C1	C4	H8	111.381	C1	C5	H9	110.984
C1	C5	H10	109.227	C1	C5	H11	111.381
Br2	C1	H3	103.429	Br2	C1	C4	108.933
Br2	C1	C5	108.933	H3	C1	C4	110.662
H3	C1	C5	110.662	C4	C1	C5	113.692
H6	C4	H7	108.332	H6	C4	H8	108.463
H7	C4	H8	108.368	H9	C5	H10	108.332
H9	C5	H11	108.463	H10	C5	H11	108.368

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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