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	hartrees
Energy at 0K	-2688.125438
Energy at 298.15K	-2688.135999
HF Energy	-2687.576982
Nuclear repulsion energy	250.294737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3013	20.26
2	A'	3187	2991	24.99
3	A'	3172	2978	2.24
4	A'	3103	2913	22.31
5	A'	1564	1468	8.62
6	A'	1554	1458	8.16
7	A'	1483	1392	5.55
8	A'	1309	1228	49.43
9	A'	1230	1154	24.03
10	A'	1094	1027	7.15
11	A'	929	872	5.60
12	A'	567	532	15.71
13	A'	416	391	1.50
14	A'	310	291	1.68
15	A'	277	260	0.70
16	A"	3205	3008	9.13
17	A"	3178	2983	1.78
18	A"	3100	2909	9.17
19	A"	1545	1450	0.61
20	A"	1542	1447	2.91
21	A"	1472	1381	11.99
22	A"	1411	1325	0.22
23	A"	1193	1120	0.60
24	A"	992	931	0.02
25	A"	973	914	1.54
26	A"	299	280	0.63
27	A"	258	242	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	-0.909	0.000
Br2	-0.066	1.011	0.000
H3	1.545	-0.875	0.000
C4	-0.066	-1.558	1.271
C5	-0.066	-1.558	-1.271
H6	-1.159	-1.524	1.299
H7	0.251	-2.608	1.299
H8	0.319	-1.054	2.160
H9	-1.159	-1.524	-1.299
H10	0.251	-2.608	-1.299
H11	0.319	-1.054	-2.160

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9896	1.0907	1.5196	1.5196	2.1607	2.1479	2.1690	2.1607	2.1479	2.1690
Br2	1.9896		2.4806	2.8669	2.8669	3.0512	3.8579	3.0131	3.0512	3.8579	3.0131
H3	1.0907	2.4806		2.1629	2.1629	3.0688	2.5224	2.4899	3.0688	2.5224	2.4899
C4	1.5196	2.8669	2.1629		2.5426	1.0935	1.0964	1.0922	2.7929	2.7938	3.4895
C5	1.5196	2.8669	2.1629	2.5426		2.7929	2.7938	3.4895	1.0935	1.0964	1.0922
H6	2.1607	3.0512	3.0688	1.0935	2.7929		1.7778	1.7742	2.5975	3.1475	3.7906
H7	2.1479	3.8579	2.5224	1.0964	2.7938	1.7778		1.7780	3.1475	2.5971	3.7922
H8	2.1690	3.0131	2.4899	1.0922	3.4895	1.7742	1.7780		3.7906	3.7922	4.3199
H9	2.1607	3.0512	3.0688	2.7929	1.0935	2.5975	3.1475	3.7906		1.7778	1.7742
H10	2.1479	3.8579	2.5224	2.7938	1.0964	3.1475	2.5971	3.7922	1.7778		1.7780
H11	2.1690	3.0131	2.4899	3.4895	1.0922	3.7906	3.7922	4.3199	1.7742	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.498	C1	C4	H7	109.312
C1	C4	H8	111.244	C1	C5	H9	110.498
C1	C5	H10	109.312	C1	C5	H11	111.244
Br2	C1	H3	103.395	Br2	C1	C4	108.828
Br2	C1	C5	108.828	H3	C1	C4	110.846
H3	C1	C5	110.846	C4	C1	C5	113.565
H6	C4	H7	108.541	H6	C4	H8	108.527
H7	C4	H8	108.657	H9	C5	H10	108.541
H9	C5	H11	108.527	H10	C5	H11	108.657

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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