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	hartrees
Energy at 0K	-2677.450736
Energy at 298.15K	-2677.461283
HF Energy	-2677.094019
Nuclear repulsion energy	247.059536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3050	32.27
2	A'	3116	3030	10.62
3	A'	3101	3015	11.20
4	A'	3039	2955	21.28
5	A'	1584	1540	8.49
6	A'	1575	1532	6.90
7	A'	1493	1452	4.98
8	A'	1322	1285	40.71
9	A'	1233	1199	21.80
10	A'	1103	1073	6.08
11	A'	892	867	4.25
12	A'	565	549	7.92
13	A'	413	402	0.62
14	A'	304	296	1.01
15	A'	268	261	0.39
16	A"	3123	3037	12.31
17	A"	3101	3016	4.52
18	A"	3035	2951	9.29
19	A"	1567	1524	2.48
20	A"	1564	1521	1.86
21	A"	1478	1437	10.51
22	A"	1404	1365	0.78
23	A"	1148	1116	2.22
24	A"	1001	973	2.14
25	A"	981	954	0.30
26	A"	289	281	0.46
27	A"	257	250	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.930	-0.435	0.000
Br2	-0.689	0.768	0.000
H3	1.780	0.254	0.000
C4	0.930	-1.291	1.279
C5	0.930	-1.291	-1.279
H6	0.045	-1.940	1.300
H7	1.833	-1.920	1.294
H8	0.924	-0.659	2.176
H9	0.045	-1.940	-1.300
H10	1.833	-1.920	-1.294
H11	0.924	-0.659	-2.176

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0177	1.0939	1.5389	1.5389	2.1765	2.1667	2.1876	2.1765	2.1667	2.1876
Br2	2.0177		2.5219	2.9151	2.9151	3.0923	3.9069	3.0616	3.0923	3.9069	3.0616
H3	1.0939	2.5219		2.1781	2.1781	3.0841	2.5308	2.5102	3.0841	2.5308	2.5102
C4	1.5389	2.9151	2.1781		2.5588	1.0979	1.1007	1.0970	2.8032	2.7990	3.5128
C5	1.5389	2.9151	2.1781	2.5588		2.8032	2.7990	3.5128	1.0979	1.1007	1.0970
H6	2.1765	3.0923	3.0841	1.0979	2.8032		1.7879	1.7835	2.6000	3.1506	3.8075
H7	2.1667	3.9069	2.5308	1.1007	2.7990	1.7879		1.7877	3.1506	2.5883	3.8027
H8	2.1876	3.0616	2.5102	1.0970	3.5128	1.7835	1.7877		3.8075	3.8027	4.3523
H9	2.1765	3.0923	3.0841	2.8032	1.0979	2.6000	3.1506	3.8075		1.7879	1.7835
H10	2.1667	3.9069	2.5308	2.7990	1.1007	3.1506	2.5883	3.8027	1.7879		1.7877
H11	2.1876	3.0616	2.5102	3.5128	1.0970	3.8075	3.8027	4.3523	1.7835	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.139	C1	C4	H7	109.211
C1	C4	H8	111.070	C1	C5	H9	110.139
C1	C5	H10	109.211	C1	C5	H11	111.070
Br2	C1	H3	104.322	Br2	C1	C4	109.357
Br2	C1	C5	109.357	H3	C1	C4	110.502
H3	C1	C5	110.502	C4	C1	C5	112.476
H6	C4	H7	108.818	H6	C4	H8	108.695
H7	C4	H8	108.865	H9	C5	H10	108.818
H9	C5	H11	108.695	H10	C5	H11	108.865

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

using model chemistry: CCD/3-21G

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/3-21G

States and conformations

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