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	hartrees
Energy at 0K	-2688.150218
Energy at 298.15K	-2688.160723
HF Energy	-2687.576464
Nuclear repulsion energy	249.580314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3157	3028
2	A'	3132	3004
3	A'	3114	2987
4	A'	3051	2927
5	A'	1546	1483
6	A'	1536	1474
7	A'	1463	1403
8	A'	1287	1234
9	A'	1213	1163
10	A'	1077	1034
11	A'	913	876
12	A'	552	529
13	A'	410	393
14	A'	305	293
15	A'	274	263
16	A"	3152	3024
17	A"	3125	2998
18	A"	3047	2923
19	A"	1528	1465
20	A"	1524	1462
21	A"	1451	1391
22	A"	1392	1336
23	A"	1175	1127
24	A"	978	938
25	A"	960	921
26	A"	293	281
27	A"	257	246

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	-0.913	0.000
Br2	-0.066	1.014	0.000
H3	1.552	-0.878	0.000
C4	-0.066	-1.562	1.274
C5	-0.066	-1.562	-1.274
H6	-1.163	-1.525	1.300
H7	0.250	-2.616	1.302
H8	0.321	-1.056	2.166
H9	-1.163	-1.525	-1.300
H10	0.250	-2.616	-1.302
H11	0.321	-1.056	-2.166

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9976	1.0953	1.5225	1.5225	2.1658	2.1532	2.1749	2.1658	2.1532	2.1749
Br2	1.9976		2.4903	2.8738	2.8738	3.0565	3.8691	3.0209	3.0565	3.8691	3.0209
H3	1.0953	2.4903		2.1704	2.1704	3.0792	2.5321	2.4979	3.0792	2.5321	2.4979
C4	1.5225	2.8738	2.1704		2.5480	1.0973	1.1004	1.0960	2.7982	2.8013	3.4984
C5	1.5225	2.8738	2.1704	2.5480		2.7982	2.8013	3.4984	1.0973	1.1004	1.0960
H6	2.1658	3.0565	3.0792	1.0973	2.7982		1.7840	1.7806	2.6004	3.1552	3.7993
H7	2.1532	3.8691	2.5321	1.1004	2.8013	1.7840		1.7842	3.1552	2.6045	3.8034
H8	2.1749	3.0209	2.4979	1.0960	3.4984	1.7806	1.7842		3.7993	3.8034	4.3318
H9	2.1658	3.0565	3.0792	2.7982	1.0973	2.6004	3.1552	3.7993		1.7840	1.7806
H10	2.1532	3.8691	2.5321	2.8013	1.1004	3.1552	2.6045	3.8034	1.7840		1.7842
H11	2.1749	3.0209	2.4979	3.4984	1.0960	3.7993	3.8034	4.3318	1.7806	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.472	C1	C4	H7	109.296
C1	C4	H8	111.274	C1	C5	H9	110.472
C1	C5	H10	109.296	C1	C5	H11	111.274
Br2	C1	H3	103.368	Br2	C1	C4	108.701
Br2	C1	C5	108.701	H3	C1	C4	110.957
H3	C1	C5	110.957	C4	C1	C5	113.605
H6	C4	H7	108.533	H6	C4	H8	108.553
H7	C4	H8	108.649	H9	C5	H10	108.533
H9	C5	H11	108.553	H10	C5	H11	108.649

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

using model chemistry: QCISD(T)/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: QCISD(T)/6-31G*

States and conformations

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