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	hartrees
Energy at 0K	-2690.016736
Energy at 298.15K	-2690.027049
HF Energy	-2690.016736
Nuclear repulsion energy	244.550895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3058	41.17
2	A'	3054	3031	15.10
3	A'	3036	3013	12.26
4	A'	2964	2942	39.82
5	A'	1511	1499	8.14
6	A'	1499	1487	9.05
7	A'	1431	1420	3.78
8	A'	1235	1226	38.00
9	A'	1173	1165	54.93
10	A'	1038	1031	5.08
11	A'	866	860	10.47
12	A'	501	497	21.06
13	A'	397	394	2.71
14	A'	277	275	4.58
15	A'	254	252	1.28
16	A"	3072	3049	14.73
17	A"	3037	3014	7.06
18	A"	2958	2936	10.88
19	A"	1493	1481	0.86
20	A"	1486	1474	2.94
21	A"	1416	1405	10.05
22	A"	1353	1343	5.49
23	A"	1130	1121	4.13
24	A"	959	951	2.29
25	A"	947	940	0.00
26	A"	275	273	1.01
27	A"	233	231	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.472	-0.973	0.000
Br2	-0.068	1.039	0.000
H3	1.570	-0.911	0.000
C4	-0.068	-1.590	1.292
C5	-0.068	-1.590	-1.292
H6	-1.169	-1.557	1.315
H7	0.248	-2.649	1.356
H8	0.314	-1.064	2.180
H9	-1.169	-1.557	-1.315
H10	0.248	-2.649	-1.356
H11	0.314	-1.064	-2.180

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0839	1.0991	1.5305	1.5305	2.1827	2.1671	2.1879	2.1827	2.1671	2.1879
Br2	2.0839		2.5466	2.9298	2.9298	3.1117	3.9423	3.0532	3.1117	3.9423	3.0532
H3	1.0991	2.5466		2.1937	2.1937	3.1059	2.5701	2.5207	3.1059	2.5701	2.5207
C4	1.5305	2.9298	2.1937		2.5848	1.1019	1.1069	1.1005	2.8307	2.8693	3.5330
C5	1.5305	2.9298	2.1937	2.5848		2.8307	2.8693	3.5330	1.1019	1.1069	1.1005
H6	2.1827	3.1117	3.1059	1.1019	2.8307		1.7893	1.7863	2.6302	3.2145	3.8289
H7	2.1671	3.9423	2.5701	1.1069	2.8693	1.7893		1.7883	3.2145	2.7112	3.8756
H8	2.1879	3.0532	2.5207	1.1005	3.5330	1.7863	1.7883		3.8289	3.8756	4.3606
H9	2.1827	3.1117	3.1059	2.8307	1.1019	2.6302	3.2145	3.8289		1.7893	1.7863
H10	2.1671	3.9423	2.5701	2.8693	1.1069	3.2145	2.7112	3.8756	1.7893		1.7883
H11	2.1879	3.0532	2.5207	3.5330	1.1005	3.8289	3.8756	4.3606	1.7863	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.975	C1	C4	H7	109.460
C1	C4	H8	111.476	C1	C5	H9	110.975
C1	C5	H10	109.460	C1	C5	H11	111.476
Br2	C1	H3	101.775	Br2	C1	C4	107.321
Br2	C1	C5	107.321	H3	C1	C4	112.034
H3	C1	C5	112.034	C4	C1	C5	115.225
H6	C4	H7	108.210	H6	C4	H8	108.400
H7	C4	H8	108.222	H9	C5	H10	108.210
H9	C5	H11	108.400	H10	C5	H11	108.222

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.274
2	Br	-0.068
3	H	0.173
4	C	-0.337
5	C	-0.337
6	H	0.145
7	H	0.130
8	H	0.146
9	H	0.145
10	H	0.130
11	H	0.146

	x	y	z	Total
	0.502	-2.520	0.000	2.570
CHELPG
AIM
ESP

	x	y	z
x	5.193	-0.599	0.000
y	-0.599	9.367	0.000
z	0.000	0.000	5.962

<r²>	163.264
(<r²>)^1/2	12.777

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

using model chemistry: BLYP/6-31G

States and conformations

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