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	hartrees
Energy at 0K	-2690.649291
Energy at 298.15K	-2690.659844
HF Energy	-2690.080157
Nuclear repulsion energy	250.721533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3050	15.24
2	A'	3180	3029	27.14
3	A'	3138	2989	4.59
4	A'	3081	2934	21.50
5	A'	1502	1431	6.38
6	A'	1489	1418	8.52
7	A'	1412	1345	3.73
8	A'	1270	1210	42.94
9	A'	1189	1132	20.27
10	A'	1066	1016	8.11
11	A'	922	878	5.16
12	A'	579	552	12.14
13	A'	406	387	1.04
14	A'	312	297	0.80
15	A'	278	265	0.62
16	A"	3200	3048	8.40
17	A"	3175	3025	1.31
18	A"	3078	2932	12.33
19	A"	1481	1411	0.51
20	A"	1477	1407	1.97
21	A"	1403	1336	8.91
22	A"	1355	1291	0.63
23	A"	1170	1114	0.96
24	A"	961	916	0.04
25	A"	936	891	1.18
26	A"	293	279	0.57
27	A"	261	248	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.905	-0.427	0.000
Br2	-0.671	0.754	0.000
H3	1.759	0.270	0.000
C4	0.905	-1.267	1.271
C5	0.905	-1.267	-1.271
H6	0.018	-1.922	1.300
H7	1.809	-1.901	1.288
H8	0.902	-0.634	2.171
H9	0.018	-1.922	-1.300
H10	1.809	-1.901	-1.288
H11	0.902	-0.634	-2.171

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9694	1.1022	1.5233	1.5233	2.1704	2.1563	2.1811	2.1704	2.1563	2.1811
Br2	1.9694		2.4780	2.8607	2.8607	3.0539	3.8551	3.0196	3.0539	3.8551	3.0196
H3	1.1022	2.4780		2.1693	2.1693	3.0859	2.5244	2.5031	3.0859	2.5244	2.5031
C4	1.5233	2.8607	2.1693		2.5411	1.1024	1.1047	1.1007	2.7967	2.7866	3.4995
C5	1.5233	2.8607	2.1693	2.5411		2.7967	2.7866	3.4995	1.1024	1.1047	1.1007
H6	2.1704	3.0539	3.0859	1.1024	2.7967		1.7913	1.7883	2.5998	3.1472	3.8063
H7	2.1563	3.8551	2.5244	1.1047	2.7866	1.7913		1.7910	3.1472	2.5756	3.7937
H8	2.1811	3.0196	2.5031	1.1007	3.4995	1.7883	1.7910		3.8063	3.7937	4.3424
H9	2.1704	3.0539	3.0859	2.7967	1.1024	2.5998	3.1472	3.8063		1.7913	1.7883
H10	2.1563	3.8551	2.5244	2.7866	1.1047	3.1472	2.5756	3.7937	1.7913		1.7910
H11	2.1811	3.0196	2.5031	3.4995	1.1007	3.8063	3.7937	4.3424	1.7883	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.475	C1	C4	H7	109.238
C1	C4	H8	111.430	C1	C5	H9	110.475
C1	C5	H10	109.238	C1	C5	H11	111.430
Br2	C1	H3	103.958	Br2	C1	C4	109.318
Br2	C1	C5	109.318	H3	C1	C4	110.402
H3	C1	C5	110.402	C4	C1	C5	113.042
H6	C4	H7	108.503	H6	C4	H8	108.527
H7	C4	H8	108.601	H9	C5	H10	108.503
H9	C5	H11	108.527	H10	C5	H11	108.601

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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