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	hartrees
Energy at 0K	-33.900887
Energy at 298.15K	-33.911288
HF Energy	-33.623392
Nuclear repulsion energy	68.883460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3052	77.23
2	A'	3136	3031	73.52
3	A'	3120	3015	1.21
4	A'	3031	2929	47.07
5	A'	1527	1476	8.76
6	A'	1517	1465	9.70
7	A'	1464	1415	5.02
8	A'	1299	1256	63.57
9	A'	1212	1171	27.87
10	A'	1086	1050	11.43
11	A'	896	866	6.93
12	A'	536	518	16.99
13	A'	398	384	1.27
14	A'	293	283	1.20
15	A'	258	250	0.59
16	A"	3151	3045	23.31
17	A"	3128	3022	6.96
18	A"	3029	2927	28.79
19	A"	1512	1461	1.47
20	A"	1505	1454	2.45
21	A"	1446	1397	9.06
22	A"	1370	1324	3.17
23	A"	1161	1122	1.29
24	A"	981	948	0.22
25	A"	955	923	2.06
26	A"	277	268	0.29
27	A"	234	226	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.939	-0.452	0.000
Br2	-0.696	0.780	0.000
H3	1.791	0.256	0.000
C4	0.939	-1.308	1.306
C5	0.939	-1.308	-1.306
H6	0.050	-1.974	1.341
H7	1.856	-1.939	1.323
H8	0.934	-0.665	2.209
H9	0.050	-1.974	-1.341
H10	1.856	-1.939	-1.323
H11	0.934	-0.665	-2.209

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0476	1.1088	1.5614	1.5614	2.2140	2.1912	2.2193	2.2140	2.1912	2.2193
Br2	2.0476		2.5421	2.9566	2.9566	3.1527	3.9572	3.1027	3.1527	3.9572	3.1027
H3	1.1088	2.5421		2.2092	2.2092	3.1309	2.5638	2.5425	3.1309	2.5638	2.5425
C4	1.5614	2.9566	2.2092		2.6118	1.1104	1.1135	1.1089	2.8702	2.8546	3.5734
C5	1.5614	2.9566	2.2092	2.6118		2.8702	2.8546	3.5734	1.1104	1.1135	1.1089
H6	2.2140	3.1527	3.1309	1.1104	2.8702		1.8064	1.8018	2.6822	3.2184	3.8855
H7	2.1912	3.9572	2.5638	1.1135	2.8546	1.8064		1.8054	3.2184	2.6452	3.8661
H8	2.2193	3.1027	2.5425	1.1089	3.5734	1.8018	1.8054		3.8855	3.8661	4.4182
H9	2.2140	3.1527	3.1309	2.8702	1.1104	2.6822	3.2184	3.8855		1.8064	1.8018
H10	2.1912	3.9572	2.5638	2.8546	1.1135	3.2184	2.6452	3.8661	1.8064		1.8054
H11	2.2193	3.1027	2.5425	3.5734	1.1089	3.8855	3.8661	4.4182	1.8018	1.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.784	C1	C4	H7	108.847
C1	C4	H8	111.295	C1	C5	H9	110.784
C1	C5	H10	108.847	C1	C5	H11	111.295
Br2	C1	H3	103.248	Br2	C1	C4	109.274
Br2	C1	C5	109.274	H3	C1	C4	110.512
H3	C1	C5	110.512	C4	C1	C5	113.513
H6	C4	H7	108.637	H6	C4	H8	108.559
H7	C4	H8	108.656	H9	C5	H10	108.637
H9	C5	H11	108.559	H10	C5	H11	108.656

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

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