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	hartrees
Energy at 0K	-2692.714723
Energy at 298.15K	-2692.725219
HF Energy	-2692.714723
Nuclear repulsion energy	250.678347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3015	29.17
2	A'	3132	2996	18.57
3	A'	3115	2979	11.85
4	A'	3045	2913	28.01
5	A'	1512	1447	10.99
6	A'	1491	1427	7.79
7	A'	1427	1364	6.70
8	A'	1273	1217	51.07
9	A'	1187	1136	28.39
10	A'	1073	1026	12.30
11	A'	902	863	7.66
12	A'	565	541	18.91
13	A'	416	397	1.68
14	A'	310	297	2.26
15	A'	260	248	0.60
16	A"	3144	3007	12.14
17	A"	3117	2981	2.36
18	A"	3041	2909	12.46
19	A"	1491	1426	0.04
20	A"	1478	1414	3.64
21	A"	1417	1356	14.06
22	A"	1366	1306	0.07
23	A"	1156	1106	1.12
24	A"	964	922	0.51
25	A"	951	909	1.35
26	A"	296	283	0.48
27	A"	233	223	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.907	-0.437	0.000
Br2	-0.673	0.758	0.000
H3	1.743	0.261	0.000
C4	0.907	-1.270	1.269
C5	0.907	-1.270	-1.269
H6	0.032	-1.923	1.305
H7	1.806	-1.896	1.286
H8	0.909	-0.640	2.160
H9	0.032	-1.923	-1.305
H10	1.806	-1.896	-1.286
H11	0.909	-0.640	-2.160

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9812	1.0893	1.5178	1.5178	2.1623	2.1420	2.1695	2.1623	2.1420	2.1695
Br2	1.9812		2.4671	2.8667	2.8667	3.0634	3.8520	3.0204	3.0634	3.8520	3.0204
H3	1.0893	2.4671		2.1570	2.1570	3.0659	2.5118	2.4848	3.0659	2.5118	2.4848
C4	1.5178	2.8667	2.1570		2.5380	1.0924	1.0951	1.0908	2.7959	2.7797	3.4862
C5	1.5178	2.8667	2.1570	2.5380		2.7959	2.7797	3.4862	1.0924	1.0951	1.0908
H6	2.1623	3.0634	3.0659	1.0924	2.7959		1.7737	1.7732	2.6098	3.1398	3.7971
H7	2.1420	3.8520	2.5118	1.0951	2.7797	1.7737		1.7729	3.1398	2.5719	3.7754
H8	2.1695	3.0204	2.4848	1.0908	3.4862	1.7732	1.7729		3.7971	3.7754	4.3198
H9	2.1623	3.0634	3.0659	2.7959	1.0924	2.6098	3.1398	3.7971		1.7737	1.7732
H10	2.1420	3.8520	2.5118	2.7797	1.0951	3.1398	2.5719	3.7754	1.7737		1.7729
H11	2.1695	3.0204	2.4848	3.4862	1.0908	3.7971	3.7754	4.3198	1.7732	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.820	C1	C4	H7	109.055
C1	C4	H8	111.495	C1	C5	H9	110.820
C1	C5	H10	109.055	C1	C5	H11	111.495
Br2	C1	H3	103.054	Br2	C1	C4	109.316
Br2	C1	C5	109.316	H3	C1	C4	110.586
H3	C1	C5	110.586	C4	C1	C5	113.461
H6	C4	H7	108.356	H6	C4	H8	108.625
H7	C4	H8	108.407	H9	C5	H10	108.356
H9	C5	H11	108.625	H10	C5	H11	108.407

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

using model chemistry: wB97X-D/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	-0.306
2	Br	-0.094
3	H	0.179
4	C	-0.288
5	C	-0.288
6	H	0.134
7	H	0.122
8	H	0.142
9	H	0.134
10	H	0.122
11	H	0.142

	x	y	z	Total
	1.770	-1.503	0.000	2.322
CHELPG
AIM
ESP

	x	y	z
x	7.856	-1.811	0.000
y	-1.811	7.958	0.000
z	0.000	0.000	7.072

<r²>	157.111
(<r²>)^1/2	12.534

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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