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	hartrees
Energy at 0K	-2690.674814
Energy at 298.15K	-2690.685404
HF Energy	-2690.087117
Nuclear repulsion energy	251.557917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3027	19.61
2	A'	3164	3007	31.91
3	A'	3135	2979	1.89
4	A'	3073	2920	22.14
5	A'	1523	1447	7.61
6	A'	1514	1439	8.16
7	A'	1437	1366	5.24
8	A'	1294	1230	46.44
9	A'	1204	1144	18.97
10	A'	1082	1028	8.35
11	A'	922	876	5.19
12	A'	583	554	12.33
13	A'	410	390	1.06
14	A'	315	299	0.69
15	A'	283	269	0.57
16	A"	3182	3024	9.99
17	A"	3158	3001	1.31
18	A"	3070	2917	11.43
19	A"	1502	1428	0.87
20	A"	1500	1426	1.91
21	A"	1423	1352	10.47
22	A"	1369	1301	0.59
23	A"	1172	1113	0.70
24	A"	972	924	0.08
25	A"	951	903	1.20
26	A"	297	282	0.43
27	A"	258	246	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.901	-0.425	0.000
Br2	-0.669	0.754	0.000
H3	1.751	0.260	0.000
C4	0.901	-1.266	1.267
C5	0.901	-1.266	-1.267
H6	0.018	-1.910	1.296
H7	1.796	-1.898	1.279
H8	0.903	-0.639	2.161
H9	0.018	-1.910	-1.296
H10	1.796	-1.898	-1.279
H11	0.903	-0.639	-2.161

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9633	1.0923	1.5204	1.5204	2.1597	2.1459	2.1718	2.1597	2.1459	2.1718
Br2	1.9633		2.4701	2.8543	2.8543	3.0412	3.8395	3.0133	3.0412	3.8395	3.0133
H3	1.0923	2.4701		2.1579	2.1579	3.0650	2.5087	2.4898	3.0650	2.5087	2.4898
C4	1.5204	2.8543	2.1579		2.5343	1.0934	1.0960	1.0919	2.7866	2.7721	3.4852
C5	1.5204	2.8543	2.1579	2.5343		2.7866	2.7721	3.4852	1.0934	1.0960	1.0919
H6	2.1597	3.0412	3.0650	1.0934	2.7866		1.7780	1.7742	2.5924	3.1294	3.7886
H7	2.1459	3.8395	2.5087	1.0960	2.7721	1.7780		1.7779	3.1294	2.5582	3.7708
H8	2.1718	3.0133	2.4898	1.0919	3.4852	1.7742	1.7779		3.7886	3.7708	4.3225
H9	2.1597	3.0412	3.0650	2.7866	1.0934	2.5924	3.1294	3.7886		1.7780	1.7742
H10	2.1459	3.8395	2.5087	2.7721	1.0960	3.1294	2.5582	3.7708	1.7780		1.7779
H11	2.1718	3.0133	2.4898	3.4852	1.0919	3.7886	3.7708	4.3225	1.7742	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.367	C1	C4	H7	109.135
C1	C4	H8	111.423	C1	C5	H9	110.367
C1	C5	H10	109.135	C1	C5	H11	111.423
Br2	C1	H3	104.222	Br2	C1	C4	109.382
Br2	C1	C5	109.382	H3	C1	C4	110.291
H3	C1	C5	110.291	C4	C1	C5	112.907
H6	C4	H7	108.603	H6	C4	H8	108.551
H7	C4	H8	108.702	H9	C5	H10	108.603
H9	C5	H11	108.551	H10	C5	H11	108.702

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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