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	hartrees
Energy at 0K	-2688.142875
Energy at 298.15K	-2688.153449
HF Energy	-2687.588551
Nuclear repulsion energy	251.247860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3041	17.10
2	A'	3223	3018	27.41
3	A'	3189	2987	2.98
4	A'	3127	2928	20.09
5	A'	1563	1464	6.23
6	A'	1551	1453	7.05
7	A'	1469	1376	3.69
8	A'	1302	1219	46.43
9	A'	1224	1146	23.24
10	A'	1089	1020	6.14
11	A'	928	869	5.32
12	A'	573	537	13.87
13	A'	412	385	1.27
14	A'	312	292	1.10
15	A'	279	262	0.85
16	A"	3244	3038	8.28
17	A"	3219	3014	1.55
18	A"	3124	2925	10.18
19	A"	1543	1445	0.50
20	A"	1539	1441	2.20
21	A"	1456	1363	8.22
22	A"	1400	1311	0.78
23	A"	1189	1113	0.64
24	A"	986	923	0.04
25	A"	965	904	1.22
26	A"	296	277	0.59
27	A"	261	244	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	-0.903	0.000
Br2	-0.066	1.007	0.000
H3	1.542	-0.872	0.000
C4	-0.066	-1.553	1.268
C5	-0.066	-1.553	-1.268
H6	-1.154	-1.516	1.293
H7	0.249	-2.598	1.293
H8	0.318	-1.051	2.153
H9	-1.154	-1.516	-1.293
H10	0.249	-2.598	-1.293
H11	0.318	-1.051	-2.153

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9796	1.0885	1.5162	1.5162	2.1521	2.1414	2.1626	2.1521	2.1414	2.1626
Br2	1.9796		2.4726	2.8567	2.8567	3.0374	3.8427	3.0037	3.0374	3.8427	3.0037
H3	1.0885	2.4726		2.1574	2.1574	3.0581	2.5145	2.4830	3.0581	2.5145	2.4830
C4	1.5162	2.8567	2.1574		2.5355	1.0887	1.0915	1.0875	2.7829	2.7837	3.4787
C5	1.5162	2.8567	2.1574	2.5355		2.7829	2.7837	3.4787	1.0887	1.0915	1.0875
H6	2.1521	3.0374	3.0581	1.0887	2.7829		1.7706	1.7667	2.5870	3.1347	3.7765
H7	2.1414	3.8427	2.5145	1.0915	2.7837	1.7706		1.7706	3.1347	2.5864	3.7780
H8	2.1626	3.0037	2.4830	1.0875	3.4787	1.7667	1.7706		3.7765	3.7780	4.3064
H9	2.1521	3.0374	3.0581	2.7829	1.0887	2.5870	3.1347	3.7765		1.7706	1.7667
H10	2.1414	3.8427	2.5145	2.7837	1.0915	3.1347	2.5864	3.7780	1.7706		1.7706
H11	2.1626	3.0037	2.4830	3.4787	1.0875	3.7765	3.7780	4.3064	1.7667	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.342	C1	C4	H7	109.332
C1	C4	H8	111.253	C1	C5	H9	110.342
C1	C5	H10	109.332	C1	C5	H11	111.253
Br2	C1	H3	103.552	Br2	C1	C4	108.884
Br2	C1	C5	108.884	H3	C1	C4	110.771
H3	C1	C5	110.771	C4	C1	C5	113.476
H6	C4	H7	108.609	H6	C4	H8	108.550
H7	C4	H8	108.698	H9	C5	H10	108.609
H9	C5	H11	108.550	H10	C5	H11	108.698

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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