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	hartrees
Energy at 0K	-2688.134096
Energy at 298.15K	-2688.144638
HF Energy	-2687.576731
Nuclear repulsion energy	250.045160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	2999	23.14
2	A'	3152	2977	29.56
3	A'	3137	2962	1.29
4	A'	3072	2901	25.01
5	A'	1554	1468	8.08
6	A'	1544	1458	7.36
7	A'	1475	1393	4.94
8	A'	1300	1227	48.96
9	A'	1223	1155	23.89
10	A'	1088	1027	6.61
11	A'	923	871	5.53
12	A'	561	530	16.00
13	A'	414	391	1.54
14	A'	309	292	1.66
15	A'	276	261	0.70
16	A"	3171	2994	10.39
17	A"	3144	2969	2.22
18	A"	3068	2897	10.46
19	A"	1535	1450	0.49
20	A"	1533	1447	2.78
21	A"	1463	1382	10.54
22	A"	1404	1326	0.30
23	A"	1186	1119	0.54
24	A"	987	932	0.02
25	A"	968	914	1.42
26	A"	297	281	0.62
27	A"	257	243	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	-0.910	0.000
Br2	-0.066	1.012	0.000
H3	1.548	-0.876	0.000
C4	-0.066	-1.559	1.272
C5	-0.066	-1.559	-1.272
H6	-1.161	-1.525	1.300
H7	0.251	-2.611	1.300
H8	0.320	-1.054	2.163
H9	-1.161	-1.525	-1.300
H10	0.251	-2.611	-1.300
H11	0.320	-1.054	-2.163

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9915	1.0933	1.5206	1.5206	2.1637	2.1509	2.1722	2.1637	2.1509	2.1722
Br2	1.9915		2.4843	2.8690	2.8690	3.0543	3.8624	3.0164	3.0543	3.8624	3.0164
H3	1.0933	2.4843		2.1657	2.1657	3.0742	2.5263	2.4938	3.0742	2.5263	2.4938
C4	1.5206	2.8690	2.1657		2.5443	1.0957	1.0987	1.0945	2.7959	2.7971	3.4936
C5	1.5206	2.8690	2.1657	2.5443		2.7959	2.7971	3.4936	1.0957	1.0987	1.0945
H6	2.1637	3.0543	3.0742	1.0957	2.7959		1.7810	1.7775	2.6004	3.1519	3.7960
H7	2.1509	3.8624	2.5263	1.0987	2.7971	1.7810		1.7810	3.1519	2.6006	3.7977
H8	2.1722	3.0164	2.4938	1.0945	3.4936	1.7775	1.7810		3.7960	3.7977	4.3262
H9	2.1637	3.0543	3.0742	2.7959	1.0957	2.6004	3.1519	3.7960		1.7810	1.7775
H10	2.1509	3.8624	2.5263	2.7971	1.0987	3.1519	2.6006	3.7977	1.7810		1.7810
H11	2.1722	3.0164	2.4938	3.4936	1.0945	3.7960	3.7977	4.3262	1.7775	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.537	C1	C4	H7	109.345
C1	C4	H8	111.287	C1	C5	H9	110.537
C1	C5	H10	109.345	C1	C5	H11	111.287
Br2	C1	H3	103.417	Br2	C1	C4	108.813
Br2	C1	C5	108.813	H3	C1	C4	110.846
H3	C1	C5	110.846	C4	C1	C5	113.574
H6	C4	H7	108.506	H6	C4	H8	108.504
H7	C4	H8	108.596	H9	C5	H10	108.506
H9	C5	H11	108.504	H10	C5	H11	108.596

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

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

States and conformations

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