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	hartrees
Energy at 0K	-2690.697023
Energy at 298.15K	-2690.707564
HF Energy	-2690.079974
Nuclear repulsion energy	250.014711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3041	21.34
2	A'	3156	3019	35.06
3	A'	3129	2994	2.16
4	A'	3068	2935	25.36
5	A'	1505	1440	5.32
6	A'	1494	1429	7.43
7	A'	1427	1366	2.75
8	A'	1280	1225	46.04
9	A'	1195	1143	18.12
10	A'	1072	1025	6.99
11	A'	920	880	4.94
12	A'	576	551	12.72
13	A'	407	389	1.00
14	A'	309	295	0.91
15	A'	274	262	0.41
16	A"	3175	3037	10.95
17	A"	3150	3013	1.80
18	A"	3065	2932	13.46
19	A"	1486	1422	0.60
20	A"	1483	1419	1.51
21	A"	1419	1358	6.80
22	A"	1367	1307	0.78
23	A"	1169	1118	0.78
24	A"	967	925	0.04
25	A"	941	900	0.88
26	A"	293	280	0.56
27	A"	255	244	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	-0.432	0.000
Br2	-0.671	0.759	0.000
H3	1.761	0.261	0.000
C4	0.904	-1.274	1.275
C5	0.904	-1.274	-1.275
H6	0.015	-1.928	1.309
H7	1.809	-1.911	1.292
H8	0.905	-0.638	2.175
H9	0.015	-1.928	-1.309
H10	1.809	-1.911	-1.292
H11	0.905	-0.638	-2.175

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9747	1.1025	1.5274	1.5274	2.1772	2.1619	2.1852	2.1772	2.1619	2.1852
Br2	1.9747		2.4829	2.8701	2.8701	3.0666	3.8659	3.0283	3.0666	3.8659	3.0283
H3	1.1025	2.4829		2.1715	2.1715	3.0909	2.5276	2.5048	3.0909	2.5276	2.5048
C4	1.5274	2.8701	2.1715		2.5492	1.1041	1.1065	1.1024	2.8090	2.7949	3.5080
C5	1.5274	2.8701	2.1715	2.5492		2.8090	2.7949	3.5080	1.1041	1.1065	1.1024
H6	2.1772	3.0666	3.0909	1.1041	2.8090		1.7934	1.7909	2.6171	3.1589	3.8202
H7	2.1619	3.8659	2.5276	1.1065	2.7949	1.7934		1.7931	3.1589	2.5840	3.8023
H8	2.1852	3.0283	2.5048	1.1024	3.5080	1.7909	1.7931		3.8202	3.8023	4.3508
H9	2.1772	3.0666	3.0909	2.8090	1.1041	2.6171	3.1589	3.8202		1.7934	1.7909
H10	2.1619	3.8659	2.5276	2.7949	1.1065	3.1589	2.5840	3.8023	1.7934		1.7931
H11	2.1852	3.0283	2.5048	3.5080	1.1024	3.8202	3.8023	4.3508	1.7909	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.626	C1	C4	H7	109.291
C1	C4	H8	111.363	C1	C5	H9	110.626
C1	C5	H10	109.291	C1	C5	H11	111.363
Br2	C1	H3	103.951	Br2	C1	C4	109.411
Br2	C1	C5	109.411	H3	C1	C4	110.271
H3	C1	C5	110.271	C4	C1	C5	113.122
H6	C4	H7	108.438	H6	C4	H8	108.513
H7	C4	H8	108.538	H9	C5	H10	108.438
H9	C5	H11	108.513	H10	C5	H11	108.538

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

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