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	hartrees
Energy at 0K	-2690.224937
Energy at 298.15K	-2690.235439
HF Energy	-2690.224937
Nuclear repulsion energy	249.314835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3024	27.87
2	A'	3168	2999	18.73
3	A'	3152	2984	6.05
4	A'	3073	2909	27.85
5	A'	1552	1469	12.85
6	A'	1544	1461	12.22
7	A'	1479	1400	8.66
8	A'	1289	1220	41.54
9	A'	1221	1156	47.09
10	A'	1087	1029	9.54
11	A'	923	874	8.80
12	A'	541	512	21.94
13	A'	411	389	2.20
14	A'	296	280	3.78
15	A'	270	256	0.71
16	A"	3186	3016	10.72
17	A"	3156	2987	3.82
18	A"	3069	2905	11.98
19	A"	1533	1451	0.90
20	A"	1530	1448	4.98
21	A"	1463	1385	20.66
22	A"	1398	1324	2.22
23	A"	1191	1127	3.29
24	A"	993	940	0.42
25	A"	987	934	2.95
26	A"	293	277	0.94
27	A"	246	232	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.468	-0.938	0.000
Br2	-0.067	1.015	0.000
H3	1.558	-0.888	0.000
C4	-0.067	-1.556	1.274
C5	-0.067	-1.556	-1.274
H6	-1.159	-1.520	1.293
H7	0.244	-2.606	1.334
H8	0.309	-1.036	2.157
H9	-1.159	-1.520	-1.293
H10	0.244	-2.606	-1.334
H11	0.309	-1.036	-2.157

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0241	1.0906	1.5138	1.5138	2.1585	2.1473	2.1656	2.1585	2.1473	2.1656
Br2	2.0241		2.5020	2.8688	2.8688	3.0476	3.8704	3.0003	3.0476	3.8704	3.0003
H3	1.0906	2.5020		2.1698	2.1698	3.0743	2.5402	2.4973	3.0743	2.5402	2.4973
C4	1.5138	2.8688	2.1698		2.5479	1.0929	1.0964	1.0916	2.7899	2.8280	3.4908
C5	1.5138	2.8688	2.1698	2.5479		2.7899	2.8280	3.4908	1.0929	1.0964	1.0916
H6	2.1585	3.0476	3.0743	1.0929	2.7899		1.7747	1.7707	2.5861	3.1697	3.7808
H7	2.1473	3.8704	2.5402	1.0964	2.8280	1.7747		1.7735	3.1697	2.6672	3.8281
H8	2.1656	3.0003	2.4973	1.0916	3.4908	1.7707	1.7735		3.7808	3.8281	4.3149
H9	2.1585	3.0476	3.0743	2.7899	1.0929	2.5861	3.1697	3.7808		1.7747	1.7707
H10	2.1473	3.8704	2.5402	2.8280	1.0964	3.1697	2.6672	3.8281	1.7747		1.7735
H11	2.1656	3.0003	2.4973	3.4908	1.0916	3.7808	3.8281	4.3149	1.7707	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.760	C1	C4	H7	109.665
C1	C4	H8	111.412	C1	C5	H9	110.760
C1	C5	H10	109.665	C1	C5	H11	111.412
Br2	C1	H3	102.739	Br2	C1	C4	107.485
Br2	C1	C5	107.485	H3	C1	C4	111.813
H3	C1	C5	111.813	C4	C1	C5	114.612
H6	C4	H7	108.310	H6	C4	H8	108.300
H7	C4	H8	108.303	H9	C5	H10	108.310
H9	C5	H11	108.300	H10	C5	H11	108.303

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

using model chemistry: mPW1PW91/6-31G

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	-0.406
2	Br	-0.029
3	H	0.231
4	C	-0.452
5	C	-0.452
6	H	0.188
7	H	0.175
8	H	0.191
9	H	0.188
10	H	0.175
11	H	0.191

	x	y	z	Total
	0.520	-2.541	0.000	2.593
CHELPG
AIM
ESP

	x	y	z
x	5.065	-0.599	0.000
y	-0.599	8.856	0.000
z	0.000	0.000	5.691

<r²>	157.695
(<r²>)^1/2	12.558

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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