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	hartrees
Energy at 0K	-2688.186338
Energy at 298.15K	-2688.196922
HF Energy	-2687.588558
Nuclear repulsion energy	251.709538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3038	16.76
2	A'	3227	3015	26.94
3	A'	3192	2983	3.09
4	A'	3129	2924	19.85
5	A'	1565	1462	6.44
6	A'	1554	1452	7.17
7	A'	1471	1375	3.90
8	A'	1304	1219	45.78
9	A'	1225	1145	23.01
10	A'	1091	1019	6.28
11	A'	930	869	5.23
12	A'	575	537	13.62
13	A'	412	385	1.22
14	A'	313	292	1.05
15	A'	281	262	0.86
16	A"	3248	3035	8.10
17	A"	3223	3011	1.52
18	A"	3127	2921	10.15
19	A"	1545	1444	0.48
20	A"	1541	1440	2.29
21	A"	1458	1362	8.55
22	A"	1402	1310	0.71
23	A"	1191	1113	0.63
24	A"	988	923	0.03
25	A"	967	903	1.27
26	A"	296	277	0.58
27	A"	262	245	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	-0.901	0.000
Br2	-0.066	1.005	0.000
H3	1.540	-0.870	0.000
C4	-0.066	-1.549	1.266
C5	-0.066	-1.549	-1.266
H6	-1.152	-1.511	1.291
H7	0.247	-2.593	1.292
H8	0.318	-1.049	2.151
H9	-1.152	-1.511	-1.291
H10	0.247	-2.593	-1.292
H11	0.318	-1.049	-2.151

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9751	1.0875	1.5142	1.5142	2.1492	2.1397	2.1599	2.1492	2.1397	2.1599
Br2	1.9751		2.4690	2.8507	2.8507	3.0299	3.8362	2.9982	3.0299	3.8362	2.9982
H3	1.0875	2.4690		2.1549	2.1549	3.0545	2.5126	2.4803	3.0545	2.5126	2.4803
C4	1.5142	2.8507	2.1549		2.5320	1.0876	1.0904	1.0864	2.7789	2.7809	3.4743
C5	1.5142	2.8507	2.1549	2.5320		2.7789	2.7809	3.4743	1.0876	1.0904	1.0864
H6	2.1492	3.0299	3.0545	1.0876	2.7789		1.7688	1.7646	2.5828	3.1312	3.7713
H7	2.1397	3.8362	2.5126	1.0904	2.7809	1.7688		1.7687	3.1312	2.5847	3.7744
H8	2.1599	2.9982	2.4803	1.0864	3.4743	1.7646	1.7687		3.7713	3.7744	4.3012
H9	2.1492	3.0299	3.0545	2.7789	1.0876	2.5828	3.1312	3.7713		1.7688	1.7646
H10	2.1397	3.8362	2.5126	2.7809	1.0904	3.1312	2.5847	3.7744	1.7688		1.7687
H11	2.1599	2.9982	2.4803	3.4743	1.0864	3.7713	3.7744	4.3012	1.7646	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.311	C1	C4	H7	109.397
C1	C4	H8	111.249	C1	C5	H9	110.311
C1	C5	H10	109.397	C1	C5	H11	111.249
Br2	C1	H3	103.633	Br2	C1	C4	108.852
Br2	C1	C5	108.852	H3	C1	C4	110.772
H3	C1	C5	110.772	C4	C1	C5	113.463
H6	C4	H7	108.608	H6	C4	H8	108.524
H7	C4	H8	108.694	H9	C5	H10	108.608
H9	C5	H11	108.524	H10	C5	H11	108.694

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

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

States and conformations

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