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	hartrees
Energy at 0K	-2688.425268
Energy at 298.15K	-2688.435846
HF Energy	-2687.771164
Nuclear repulsion energy	253.848052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3038	9.74
2	A'	3196	3019	19.44
3	A'	3152	2977	2.23
4	A'	3101	2929	14.14
5	A'	1532	1447	6.87
6	A'	1521	1436	8.01
7	A'	1436	1356	5.04
8	A'	1283	1211	37.04
9	A'	1198	1132	18.60
10	A'	1078	1018	8.86
11	A'	924	873	4.05
12	A'	599	566	9.30
13	A'	408	385	0.75
14	A'	313	296	0.64
15	A'	280	264	0.46
16	A"	3213	3035	5.29
17	A"	3192	3015	0.52
18	A"	3099	2927	7.95
19	A"	1510	1427	0.62
20	A"	1508	1424	2.37
21	A"	1420	1341	9.66
22	A"	1367	1291	0.67
23	A"	1169	1104	0.69
24	A"	970	916	0.01
25	A"	946	894	1.53
26	A"	298	281	0.43
27	A"	259	245	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	-0.405	0.000
Br2	-0.663	0.740	0.000
H3	1.745	0.276	0.000
C4	0.893	-1.247	1.264
C5	0.893	-1.247	-1.264
H6	0.014	-1.893	1.289
H7	1.787	-1.876	1.283
H8	0.887	-0.623	2.157
H9	0.014	-1.893	-1.289
H10	1.787	-1.876	-1.283
H11	0.887	-0.623	-2.157

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9318	1.0907	1.5189	1.5189	2.1566	2.1475	2.1677	2.1566	2.1475	2.1677
Br2	1.9318		2.4523	2.8229	2.8229	3.0093	3.8073	2.9850	3.0093	3.8073	2.9850
H3	1.0907	2.4523		2.1552	2.1552	3.0604	2.5066	2.4892	3.0604	2.5066	2.4892
C4	1.5189	2.8229	2.1552		2.5275	1.0912	1.0932	1.0898	2.7762	2.7717	3.4770
C5	1.5189	2.8229	2.1552	2.5275		2.7762	2.7717	3.4770	1.0912	1.0932	1.0898
H6	2.1566	3.0093	3.0604	1.0912	2.7762		1.7730	1.7689	2.5783	3.1243	3.7750
H7	2.1475	3.8073	2.5066	1.0932	2.7717	1.7730		1.7734	3.1243	2.5666	3.7704
H8	2.1677	2.9850	2.4892	1.0898	3.4770	1.7689	1.7734		3.7750	3.7704	4.3134
H9	2.1566	3.0093	3.0604	2.7762	1.0912	2.5783	3.1243	3.7750		1.7730	1.7689
H10	2.1475	3.8073	2.5066	2.7717	1.0932	3.1243	2.5666	3.7704	1.7730		1.7734
H11	2.1677	2.9850	2.4892	3.4770	1.0898	3.7750	3.7704	4.3134	1.7689	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.354	C1	C4	H7	109.519
C1	C4	H8	111.327	C1	C5	H9	110.354
C1	C5	H10	109.519	C1	C5	H11	111.327
Br2	C1	H3	105.020	Br2	C1	C4	109.195
Br2	C1	C5	109.195	H3	C1	C4	110.266
H3	C1	C5	110.266	C4	C1	C5	112.609
H6	C4	H7	108.517	H6	C4	H8	108.402
H7	C4	H8	108.657	H9	C5	H10	108.517
H9	C5	H11	108.402	H10	C5	H11	108.657

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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

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