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	hartrees
Energy at 0K	-2692.719221
Energy at 298.15K	-2692.729635
HF Energy	-2692.719221
Nuclear repulsion energy	248.857176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3026	36.69
2	A'	3108	3003	19.86
3	A'	3090	2986	12.02
4	A'	3031	2929	39.83
5	A'	1524	1473	8.47
6	A'	1509	1458	10.93
7	A'	1436	1388	5.47
8	A'	1266	1223	49.70
9	A'	1186	1146	34.17
10	A'	1066	1030	11.40
11	A'	886	856	9.65
12	A'	528	510	21.99
13	A'	408	394	2.30
14	A'	294	284	3.00
15	A'	259	250	0.87
16	A"	3123	3018	15.07
17	A"	3091	2987	5.16
18	A"	3024	2922	11.31
19	A"	1502	1452	0.48
20	A"	1496	1446	3.24
21	A"	1421	1373	12.75
22	A"	1369	1323	1.16
23	A"	1147	1108	1.50
24	A"	957	924	0.65
25	A"	951	919	1.33
26	A"	283	273	0.53
27	A"	240	232	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	-0.921	0.000
Br2	-0.065	1.021	0.000
H3	1.536	-0.879	0.000
C4	-0.065	-1.571	1.274
C5	-0.065	-1.571	-1.274
H6	-1.156	-1.553	1.317
H7	0.259	-2.618	1.302
H8	0.321	-1.073	2.165
H9	-1.156	-1.553	-1.317
H10	0.259	-2.618	-1.302
H11	0.321	-1.073	-2.165

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0088	1.0895	1.5190	1.5190	2.1688	2.1468	2.1736	2.1688	2.1468	2.1736
Br2	2.0088		2.4844	2.8882	2.8882	3.0905	3.8783	3.0366	3.0905	3.8783	3.0366
H3	1.0895	2.4844		2.1598	2.1598	3.0718	2.5200	2.4897	3.0718	2.5200	2.4897
C4	1.5190	2.8882	2.1598		2.5483	1.0923	1.0961	1.0907	2.8113	2.7996	3.4959
C5	1.5190	2.8882	2.1598	2.5483		2.8113	2.7996	3.4959	1.0923	1.0961	1.0907
H6	2.1688	3.0905	3.0718	1.0923	2.8113		1.7708	1.7697	2.6334	3.1613	3.8121
H7	2.1468	3.8783	2.5200	1.0961	2.7996	1.7708		1.7700	3.1613	2.6043	3.7957
H8	2.1736	3.0366	2.4897	1.0907	3.4959	1.7697	1.7700		3.8121	3.7957	4.3292
H9	2.1688	3.0905	3.0718	2.8113	1.0923	2.6334	3.1613	3.8121		1.7708	1.7697
H10	2.1468	3.8783	2.5200	2.7996	1.0961	3.1613	2.6043	3.7957	1.7708		1.7700
H11	2.1736	3.0366	2.4897	3.4959	1.0907	3.8121	3.7957	4.3292	1.7697	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.259	C1	C4	H7	109.281
C1	C4	H8	111.741	C1	C5	H9	111.259
C1	C5	H10	109.281	C1	C5	H11	111.741
Br2	C1	H3	102.529	Br2	C1	C4	109.116
Br2	C1	C5	109.116	H3	C1	C4	110.706
H3	C1	C5	110.706	C4	C1	C5	114.023
H6	C4	H7	108.030	H6	C4	H8	108.331
H7	C4	H8	108.077	H9	C5	H10	108.030
H9	C5	H11	108.331	H10	C5	H11	108.077

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

using model chemistry: B3LYP/6-311G*

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	-0.310
2	Br	-0.091
3	H	0.250
4	C	-0.591
5	C	-0.591
6	H	0.223
7	H	0.211
8	H	0.232
9	H	0.223
10	H	0.211
11	H	0.232

	x	y	z	Total
	0.497	-2.334	0.000	2.386
CHELPG
AIM
ESP

	x	y	z
x	6.093	-0.420	0.000
y	-0.420	9.884	0.000
z	0.000	0.000	7.084

<r²>	159.327
(<r²>)^1/2	12.622

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

using model chemistry: B3LYP/6-311G*

States and conformations

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