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	hartrees
Energy at 0K	-130.866581
Energy at 298.15K	-130.877005
HF Energy	-130.571785
Nuclear repulsion energy	108.185986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3034	54.24
2	A'	3129	3013	41.65
3	A'	3114	3000	6.06
4	A'	3021	2910	35.88
5	A'	1542	1485	11.71
6	A'	1531	1475	10.43
7	A'	1470	1416	5.84
8	A'	1311	1263	48.66
9	A'	1218	1173	27.37
10	A'	1091	1051	10.62
11	A'	893	860	5.85
12	A'	534	514	10.56
13	A'	405	390	1.22
14	A'	295	285	1.26
15	A'	265	255	0.81
16	A"	3142	3026	18.74
17	A"	3118	3003	7.08
18	A"	3019	2908	21.15
19	A"	1527	1470	1.98
20	A"	1519	1463	3.90
21	A"	1450	1397	12.03
22	A"	1380	1329	2.28
23	A"	1159	1117	2.66
24	A"	984	948	0.41
25	A"	963	928	1.95
26	A"	282	272	0.20
27	A"	233	224	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.464	-0.943	0.000
Br2	-0.067	1.044	0.000
H3	1.565	-0.910	0.000
C4	-0.067	-1.607	1.296
C5	-0.067	-1.607	-1.296
H6	-1.170	-1.573	1.328
H7	0.254	-2.666	1.317
H8	0.324	-1.103	2.195
H9	-1.170	-1.573	-1.328
H10	0.254	-2.666	-1.317
H11	0.324	-1.103	-2.195

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0573	1.1015	1.5500	1.5500	2.1986	2.1785	2.2055	2.1986	2.1785	2.2055
Br2	2.0573		2.5466	2.9508	2.9508	3.1356	3.9499	3.0955	3.1356	3.9499	3.0955
H3	1.1015	2.5466		2.1979	2.1979	3.1127	2.5565	2.5291	3.1127	2.5565	2.5291
C4	1.5500	2.9508	2.1979		2.5919	1.1040	1.1071	1.1029	2.8468	2.8376	3.5491
C5	1.5500	2.9508	2.1979	2.5919		2.8468	2.8376	3.5491	1.1040	1.1071	1.1029
H6	2.1986	3.1356	3.1127	1.1040	2.8468		1.7955	1.7910	2.6565	3.1970	3.8563
H7	2.1785	3.9499	2.5565	1.1071	2.8376	1.7955		1.7944	3.1970	2.6338	3.8450
H8	2.2055	3.0955	2.5291	1.1029	3.5491	1.7910	1.7944		3.8563	3.8450	4.3906
H9	2.1986	3.1356	3.1127	2.8468	1.1040	2.6565	3.1970	3.8563		1.7955	1.7910
H10	2.1785	3.9499	2.5565	2.8376	1.1071	3.1970	2.6338	3.8450	1.7955		1.7944
H11	2.2055	3.0955	2.5291	3.5491	1.1029	3.8563	3.8450	4.3906	1.7910	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.748	C1	C4	H7	109.007
C1	C4	H8	111.364	C1	C5	H9	110.748
C1	C5	H10	109.007	C1	C5	H11	111.364
Br2	C1	H3	103.259	Br2	C1	C4	108.957
Br2	C1	C5	108.957	H3	C1	C4	110.842
H3	C1	C5	110.842	C4	C1	C5	113.457
H6	C4	H7	108.590	H6	C4	H8	108.491
H7	C4	H8	108.573	H9	C5	H10	108.590
H9	C5	H11	108.491	H10	C5	H11	108.573

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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