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	hartrees
Energy at 0K	-34.527628
Energy at 298.15K	-34.537964
HF Energy	-34.527628
Nuclear repulsion energy	69.405323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3036	53.36
2	A'	3085	3006	32.92
3	A'	3068	2990	10.54
4	A'	2987	2910	47.44
5	A'	1527	1488	9.42
6	A'	1509	1471	11.25
7	A'	1442	1405	6.59
8	A'	1255	1223	55.30
9	A'	1187	1156	47.14
10	A'	1061	1034	11.39
11	A'	880	858	11.27
12	A'	504	491	27.47
13	A'	397	387	3.32
14	A'	280	272	4.52
15	A'	244	238	1.12
16	A"	3107	3027	20.72
17	A"	3069	2991	8.71
18	A"	2980	2904	15.31
19	A"	1509	1470	1.77
20	A"	1497	1459	3.07
21	A"	1426	1390	15.36
22	A"	1362	1327	4.11
23	A"	1150	1121	2.27
24	A"	960	936	0.67
25	A"	952	928	1.57
26	A"	269	262	0.79
27	A"	221	215	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	-0.961	0.000
Br2	-0.067	1.044	0.000
H3	1.554	-0.898	0.000
C4	-0.067	-1.603	1.293
C5	-0.067	-1.603	-1.293
H6	-1.162	-1.577	1.326
H7	0.254	-2.656	1.328
H8	0.320	-1.094	2.182
H9	-1.162	-1.577	-1.326
H10	0.254	-2.656	-1.328
H11	0.320	-1.094	-2.182

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0745	1.0940	1.5374	1.5374	2.1853	2.1632	2.1905	2.1853	2.1632	2.1905
Br2	2.0745		2.5298	2.9464	2.9464	3.1351	3.9448	3.0798	3.1351	3.9448	3.0798
H3	1.0940	2.5298		2.1904	2.1904	3.0982	2.5585	2.5142	3.0982	2.5585	2.5142
C4	1.5374	2.9464	2.1904		2.5863	1.0963	1.1014	1.0948	2.8392	2.8434	3.5334
C5	1.5374	2.9464	2.1904	2.5863		2.8392	2.8434	3.5334	1.0963	1.1014	1.0948
H6	2.1853	3.1351	3.0982	1.0963	2.8392		1.7810	1.7788	2.6521	3.1966	3.8389
H7	2.1632	3.9448	2.5585	1.1014	2.8434	1.7810		1.7808	3.1966	2.6569	3.8425
H8	2.1905	3.0798	2.5142	1.0948	3.5334	1.7788	1.7808		3.8389	3.8425	4.3637
H9	2.1853	3.1351	3.0982	2.8392	1.0963	2.6521	3.1966	3.8389		1.7810	1.7788
H10	2.1632	3.9448	2.5585	2.8434	1.1014	3.1966	2.6569	3.8425	1.7810		1.7808
H11	2.1905	3.0798	2.5142	3.5334	1.0948	3.8389	3.8425	4.3637	1.7788	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.039	C1	C4	H7	108.997
C1	C4	H8	111.539	C1	C5	H9	111.039
C1	C5	H10	108.997	C1	C5	H11	111.539
Br2	C1	H3	101.430	Br2	C1	C4	108.408
Br2	C1	C5	108.408	H3	C1	C4	111.579
H3	C1	C5	111.579	C4	C1	C5	114.519
H6	C4	H7	108.269	H6	C4	H8	108.549
H7	C4	H8	108.356	H9	C5	H10	108.269
H9	C5	H11	108.549	H10	C5	H11	108.356

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

using model chemistry: B3LYP/CEP-121G

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	-0.305
2	Br	-0.015
3	H	0.194
4	C	-0.430
5	C	-0.430
6	H	0.168
7	H	0.150
8	H	0.175
9	H	0.168
10	H	0.150
11	H	0.175

	x	y	z	Total
	0.558	-2.692	0.000	2.749
CHELPG
AIM
ESP

	x	y	z
x	5.671	-0.661	0.000
y	-0.661	10.410	0.000
z	0.000	0.000	6.635

<r²>	112.341
(<r²>)^1/2	10.599

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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