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	hartrees
Energy at 0K	-2688.188251
Energy at 298.15K	-2688.198815
HF Energy	-2687.588556
Nuclear repulsion energy	250.747536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3028	23.62
2	A'	3205	3005	35.29
3	A'	3185	2986	0.81
4	A'	3119	2924	24.68
5	A'	1566	1468	5.39
6	A'	1555	1458	6.25
7	A'	1481	1389	2.91
8	A'	1310	1229	48.77
9	A'	1229	1152	20.61
10	A'	1094	1026	5.28
11	A'	927	869	5.03
12	A'	571	536	14.42
13	A'	412	386	1.24
14	A'	309	289	1.20
15	A'	276	258	0.58
16	A"	3225	3024	11.13
17	A"	3199	3000	2.00
18	A"	3115	2920	11.81
19	A"	1547	1451	0.55
20	A"	1544	1448	1.85
21	A"	1469	1378	6.54
22	A"	1410	1322	0.76
23	A"	1189	1115	0.48
24	A"	991	929	0.04
25	A"	969	909	0.93
26	A"	296	277	0.61
27	A"	255	240	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.918	-0.426	0.000
Br2	-0.680	0.749	0.000
H3	1.750	0.275	0.000
C4	0.918	-1.259	1.270
C5	0.918	-1.259	-1.270
H6	0.044	-1.910	1.299
H7	1.815	-1.881	1.296
H8	0.907	-0.627	2.156
H9	0.044	-1.910	-1.299
H10	1.815	-1.881	-1.296
H11	0.907	-0.627	-2.156

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9833	1.0879	1.5194	1.5194	2.1570	2.1453	2.1651	2.1570	2.1453	2.1651
Br2	1.9833		2.4760	2.8637	2.8637	3.0470	3.8501	3.0099	3.0470	3.8501	3.0099
H3	1.0879	2.4760		2.1586	2.1586	3.0609	2.5159	2.4840	3.0609	2.5159	2.4840
C4	1.5194	2.8637	2.1586		2.5409	1.0894	1.0921	1.0879	2.7908	2.7889	3.4840
C5	1.5194	2.8637	2.1586	2.5409		2.7908	2.7889	3.4840	1.0894	1.0921	1.0879
H6	2.1570	3.0470	3.0609	1.0894	2.7908		1.7709	1.7674	2.5983	3.1417	3.7850
H7	2.1453	3.8501	2.5159	1.0921	2.7889	1.7709		1.7710	3.1417	2.5918	3.7829
H8	2.1651	3.0099	2.4840	1.0879	3.4840	1.7674	1.7710		3.7850	3.7829	4.3113
H9	2.1570	3.0470	3.0609	2.7908	1.0894	2.5983	3.1417	3.7850		1.7709	1.7674
H10	2.1453	3.8501	2.5159	2.7889	1.0921	3.1417	2.5918	3.7829	1.7709		1.7710
H11	2.1651	3.0099	2.4840	3.4840	1.0879	3.7850	3.7829	4.3113	1.7674	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.466	C1	C4	H7	109.375
C1	C4	H8	111.194	C1	C5	H9	110.466
C1	C5	H10	109.375	C1	C5	H11	111.194
Br2	C1	H3	103.584	Br2	C1	C4	108.967
Br2	C1	C5	108.967	H3	C1	C4	110.680
H3	C1	C5	110.680	C4	C1	C5	113.470
H6	C4	H7	108.549	H6	C4	H8	108.536
H7	C4	H8	108.661	H9	C5	H10	108.549
H9	C5	H11	108.536	H10	C5	H11	108.661

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

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

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