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	hartrees
Energy at 0K	-2662.786725
Energy at 298.15K	-2662.797017
HF Energy	-2662.786725
Nuclear repulsion energy	250.278427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3129	0.47
2	A'	3530	3117	0.30
3	A'	3416	3016	2.36
4	A'	3359	2966	0.88
5	A'	1694	1496	3.29
6	A'	1688	1490	5.84
7	A'	1588	1402	1.07
8	A'	1411	1246	41.44
9	A'	1295	1144	17.36
10	A'	1174	1036	12.34
11	A'	989	873	1.99
12	A'	663	586	4.75
13	A'	423	373	0.51
14	A'	311	275	0.82
15	A'	246	217	0.13
16	A"	3541	3127	0.08
17	A"	3529	3116	0.15
18	A"	3358	2966	0.68
19	A"	1685	1488	1.24
20	A"	1681	1485	0.46
21	A"	1574	1390	2.29
22	A"	1482	1309	4.54
23	A"	1242	1097	4.53
24	A"	1056	933	0.23
25	A"	1028	908	2.11
26	A"	295	260	0.88
27	A"	230	203	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.870	-0.435	0.000
Br2	-0.648	0.778	0.000
H3	1.776	0.197	0.000
C4	0.870	-1.306	1.280
C5	0.870	-1.306	-1.280
H6	-0.026	-1.939	1.318
H7	1.756	-1.956	1.283
H8	0.893	-0.677	2.179
H9	-0.026	-1.939	-1.318
H10	1.756	-1.956	-1.283
H11	0.893	-0.677	-2.179

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9430	1.1046	1.5479	1.5479	2.1912	2.1781	2.1923	2.1912	2.1781	2.1923
Br2	1.9430		2.4921	2.8782	2.8782	3.0833	3.8600	3.0397	3.0833	3.8600	3.0397
H3	1.1046	2.4921		2.1719	2.1719	3.0897	2.5062	2.5078	3.0897	2.5062	2.5078
C4	1.5479	2.8782	2.1719		2.5594	1.0977	1.0990	1.0976	2.8199	2.7887	3.5154
C5	1.5479	2.8782	2.1719	2.5594		2.8199	2.7887	3.5154	1.0977	1.0990	1.0976
H6	2.1912	3.0833	3.0897	1.0977	2.8199		1.7828	1.7831	2.6362	3.1535	3.8297
H7	2.1781	3.8600	2.5062	1.0990	2.7887	1.7828		1.7836	3.1535	2.5667	3.7902
H8	2.1923	3.0397	2.5078	1.0976	3.5154	1.7831	1.7836		3.8297	3.7902	4.3577
H9	2.1912	3.0833	3.0897	2.8199	1.0977	2.6362	3.1535	3.8297		1.7828	1.7831
H10	2.1781	3.8600	2.5062	2.7887	1.0990	3.1535	2.5667	3.7902	1.7828		1.7836
H11	2.1923	3.0397	2.5078	3.5154	1.0976	3.8297	3.7902	4.3577	1.7831	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.692	C1	C4	H7	109.585
C1	C4	H8	110.783	C1	C5	H9	110.692
C1	C5	H10	109.585	C1	C5	H11	110.783
Br2	C1	H3	106.445	Br2	C1	C4	110.565
Br2	C1	C5	110.565	H3	C1	C4	108.783
H3	C1	C5	108.783	C4	C1	C5	111.534
H6	C4	H7	108.505	H6	C4	H8	108.634
H7	C4	H8	108.581	H9	C5	H10	108.505
H9	C5	H11	108.634	H10	C5	H11	108.581

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

using model chemistry: HSEh1PBE/STO-3G

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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Number	Element	Mulliken
1	C	-0.090
2	Br	-0.052
3	H	0.092
4	C	-0.232
5	C	-0.232
6	H	0.086
7	H	0.083
8	H	0.087
9	H	0.086
10	H	0.083
11	H	0.087

	x	y	z	Total
	1.302	-1.151	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	3.567	-1.108	0.000
y	-1.108	3.417	0.000
z	0.000	0.000	2.646

<r²>	156.035
(<r²>)^1/2	12.491

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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