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	hartrees
Energy at 0K	-2687.718422
Energy at 298.15K	-2687.729012
HF Energy	-2687.403623
Nuclear repulsion energy	248.018711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	2996	36.49
2	A'	3182	2975	11.70
3	A'	3164	2959	17.83
4	A'	3094	2893	29.39
5	A'	1587	1484	10.20
6	A'	1582	1480	8.06
7	A'	1525	1426	5.06
8	A'	1339	1252	49.81
9	A'	1260	1178	33.05
10	A'	1118	1046	5.78
11	A'	929	869	6.97
12	A'	554	518	20.59
13	A'	420	393	1.69
14	A'	303	283	2.38
15	A'	278	260	0.61
16	A"	3190	2983	14.20
17	A"	3163	2958	4.35
18	A"	3087	2887	12.76
19	A"	1571	1470	1.29
20	A"	1570	1469	3.61
21	A"	1508	1411	12.06
22	A"	1438	1345	1.27
23	A"	1203	1125	1.71
24	A"	1019	953	0.15
25	A"	1011	945	1.93
26	A"	299	280	0.67
27	A"	256	239	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.467	-0.934	0.000
Br2	-0.067	1.021	0.000
H3	1.557	-0.896	0.000
C4	-0.067	-1.569	1.282
C5	-0.067	-1.569	-1.282
H6	-1.161	-1.531	1.304
H7	0.246	-2.620	1.330
H8	0.313	-1.053	2.168
H9	-1.161	-1.531	-1.304
H10	0.246	-2.620	-1.330
H11	0.313	-1.053	-2.168

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0272	1.0905	1.5270	1.5270	2.1700	2.1586	2.1766	2.1700	2.1586	2.1766
Br2	2.0272		2.5122	2.8900	2.8900	3.0679	3.8892	3.0243	3.0679	3.8892	3.0243
H3	1.0905	2.5122		2.1760	2.1760	3.0812	2.5420	2.5042	3.0812	2.5420	2.5042
C4	1.5270	2.8900	2.1760		2.5642	1.0949	1.0979	1.0936	2.8086	2.8331	3.5091
C5	1.5270	2.8900	2.1760	2.5642		2.8086	2.8331	3.5091	1.0949	1.0979	1.0936
H6	2.1700	3.0679	3.0812	1.0949	2.8086		1.7796	1.7745	2.6088	3.1791	3.8027
H7	2.1586	3.8892	2.5420	1.0979	2.8331	1.7796		1.7785	3.1791	2.6600	3.8336
H8	2.1766	3.0243	2.5042	1.0936	3.5091	1.7745	1.7785		3.8027	3.8336	4.3359
H9	2.1700	3.0679	3.0812	2.8086	1.0949	2.6088	3.1791	3.8027		1.7796	1.7745
H10	2.1586	3.8892	2.5420	2.8331	1.0979	3.1791	2.6600	3.8336	1.7796		1.7785
H11	2.1766	3.0243	2.5042	3.5091	1.0936	3.8027	3.8336	4.3359	1.7745	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.632	C1	C4	H7	109.551
C1	C4	H8	111.242	C1	C5	H9	110.632
C1	C5	H10	109.551	C1	C5	H11	111.242
Br2	C1	H3	103.234	Br2	C1	C4	107.974
Br2	C1	C5	107.974	H3	C1	C4	111.378
H3	C1	C5	111.378	C4	C1	C5	114.195
H6	C4	H7	108.498	H6	C4	H8	108.357
H7	C4	H8	108.489	H9	C5	H10	108.498
H9	C5	H11	108.357	H10	C5	H11	108.489

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

using model chemistry: CID/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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All results from a given calculation for CH3CHBrCH3 (i-propyl bromide)

using model chemistry: CID/6-31G

States and conformations

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