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	hartrees
Energy at 0K	-2692.610423
Energy at 298.15K	-2692.620686
HF Energy	-2692.610423
Nuclear repulsion energy	245.728829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3059	25.78
2	A'	3025	3030	26.58
3	A'	3008	3013	2.72
4	A'	2947	2952	36.05
5	A'	1438	1440	3.72
6	A'	1419	1422	7.83
7	A'	1361	1363	1.75
8	A'	1192	1194	36.66
9	A'	1129	1131	43.88
10	A'	1011	1013	7.24
11	A'	857	859	10.42
12	A'	501	502	19.96
13	A'	393	393	2.47
14	A'	282	282	3.36
15	A'	249	250	1.39
16	A"	3049	3054	12.23
17	A"	3014	3019	4.50
18	A"	2941	2946	10.39
19	A"	1415	1418	0.22
20	A"	1408	1410	1.19
21	A"	1347	1349	6.88
22	A"	1308	1310	3.98
23	A"	1106	1108	2.65
24	A"	915	916	1.07
25	A"	910	912	0.51
26	A"	271	272	0.87
27	A"	231	231	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	-0.941	0.000
Br2	-0.066	1.036	0.000
H3	1.555	-0.886	0.000
C4	-0.066	-1.591	1.285
C5	-0.066	-1.591	-1.285
H6	-1.173	-1.578	1.325
H7	0.268	-2.652	1.315
H8	0.324	-1.081	2.187
H9	-1.173	-1.578	-1.325
H10	0.268	-2.652	-1.315
H11	0.324	-1.081	-2.187

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0430	1.1060	1.5297	1.5297	2.1906	2.1650	2.1949	2.1906	2.1650	2.1949
Br2	2.0430		2.5141	2.9238	2.9238	3.1328	3.9287	3.0684	3.1328	3.9287	3.0684
H3	1.1060	2.5141		2.1853	2.1853	3.1112	2.5498	2.5172	3.1112	2.5498	2.5172
C4	1.5297	2.9238	2.1853		2.5702	1.1084	1.1125	1.1064	2.8354	2.8276	3.5305
C5	1.5297	2.9238	2.1853	2.5702		2.8354	2.8276	3.5305	1.1084	1.1125	1.1064
H6	2.1906	3.1328	3.1112	1.1084	2.8354		1.7972	1.7975	2.6500	3.1934	3.8497
H7	2.1650	3.9287	2.5498	1.1125	2.8276	1.7972		1.7969	3.1934	2.6293	3.8377
H8	2.1949	3.0684	2.5172	1.1064	3.5305	1.7975	1.7969		3.8497	3.8377	4.3734
H9	2.1906	3.1328	3.1112	2.8354	1.1084	2.6500	3.1934	3.8497		1.7972	1.7975
H10	2.1650	3.9287	2.5498	2.8276	1.1125	3.1934	2.6293	3.8377	1.7972		1.7969
H11	2.1949	3.0684	2.5172	3.5305	1.1064	3.8497	3.8377	4.3734	1.7975	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.270	C1	C4	H7	109.023
C1	C4	H8	111.736	C1	C5	H9	111.270
C1	C5	H10	109.023	C1	C5	H11	111.736
Br2	C1	H3	101.789	Br2	C1	C4	108.998
Br2	C1	C5	108.998	H3	C1	C4	110.992
H3	C1	C5	110.992	C4	C1	C5	114.301
H6	C4	H7	108.038	H6	C4	H8	108.501
H7	C4	H8	108.155	H9	C5	H10	108.038
H9	C5	H11	108.501	H10	C5	H11	108.155

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

using model chemistry: BLYP/cc-pVDZ

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	-0.158
2	Br	-0.140
3	H	0.039
4	C	0.072
5	C	0.072
6	H	0.023
7	H	0.014
8	H	0.021
9	H	0.023
10	H	0.014
11	H	0.021

	x	y	z	Total
	0.445	-2.174	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	6.122	-0.396	0.000
y	-0.396	9.870	0.000
z	0.000	0.000	7.199

<r²>	162.430
(<r²>)^1/2	12.745

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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