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	hartrees
Energy at 0K	-2677.453732
Energy at 298.15K	-2677.464255
HF Energy	-2677.093861
Nuclear repulsion energy	246.598112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3030	31.44
2	A'	3104	3009	9.33
3	A'	3089	2994	12.93
4	A'	3026	2933	22.70
5	A'	1580	1531	8.25
6	A'	1571	1523	6.65
7	A'	1488	1443	4.70
8	A'	1311	1271	42.85
9	A'	1227	1190	25.17
10	A'	1098	1064	5.79
11	A'	884	857	5.01
12	A'	552	535	10.38
13	A'	410	398	0.77
14	A'	302	292	1.21
15	A'	268	260	0.49
16	A"	3111	3015	12.35
17	A"	3088	2993	4.86
18	A"	3022	2929	9.28
19	A"	1563	1515	2.27
20	A"	1560	1512	1.96
21	A"	1473	1428	9.68
22	A"	1399	1356	0.87
23	A"	1142	1107	2.10
24	A"	998	967	2.16
25	A"	977	947	0.24
26	A"	286	277	0.49
27	A"	257	249	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.937	-0.435	0.000
Br2	-0.694	0.767	0.000
H3	1.781	0.262	0.000
C4	0.937	-1.289	1.281
C5	0.937	-1.289	-1.281
H6	0.053	-1.941	1.300
H7	1.842	-1.916	1.297
H8	0.927	-0.656	2.178
H9	0.053	-1.941	-1.300
H10	1.842	-1.916	-1.297
H11	0.927	-0.656	-2.178

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0259	1.0943	1.5396	1.5396	2.1774	2.1673	2.1887	2.1774	2.1673	2.1887
Br2	2.0259		2.5261	2.9202	2.9202	3.0956	3.9134	3.0652	3.0956	3.9134	3.0652
H3	1.0943	2.5261		2.1813	2.1813	3.0868	2.5359	2.5125	3.0868	2.5359	2.5125
C4	1.5396	2.9202	2.1813		2.5619	1.0984	1.1015	1.0975	2.8053	2.8036	3.5159
C5	1.5396	2.9202	2.1813	2.5619		2.8053	2.8036	3.5159	1.0984	1.1015	1.0975
H6	2.1774	3.0956	3.0868	1.0984	2.8053		1.7890	1.7846	2.6008	3.1541	3.8094
H7	2.1673	3.9134	2.5359	1.1015	2.8036	1.7890		1.7889	3.1541	2.5945	3.8078
H8	2.1887	3.0652	2.5125	1.0975	3.5159	1.7846	1.7889		3.8094	3.8078	4.3550
H9	2.1774	3.0956	3.0868	2.8053	1.0984	2.6008	3.1541	3.8094		1.7890	1.7846
H10	2.1673	3.9134	2.5359	2.8036	1.1015	3.1541	2.5945	3.8078	1.7890		1.7889
H11	2.1887	3.0652	2.5125	3.5159	1.0975	3.8094	3.8078	4.3550	1.7846	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.129	C1	C4	H7	109.165
C1	C4	H8	111.080	C1	C5	H9	110.129
C1	C5	H10	109.165	C1	C5	H11	111.080
Br2	C1	H3	104.087	Br2	C1	C4	109.210
Br2	C1	C5	109.210	H3	C1	C4	110.681
H3	C1	C5	110.681	C4	C1	C5	112.607
H6	C4	H7	108.825	H6	C4	H8	108.719
H7	C4	H8	108.881	H9	C5	H10	108.825
H9	C5	H11	108.719	H10	C5	H11	108.881

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

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