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	hartrees
Energy at 0K	-2692.653997
Energy at 298.15K	-2692.664573
HF Energy	-2692.653997
Nuclear repulsion energy	251.048637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3181	11.50
2	A'	3154	3154	26.44
3	A'	3125	3125	1.28
4	A'	3070	3070	21.94
5	A'	1485	1485	7.02
6	A'	1469	1469	9.65
7	A'	1404	1404	5.45
8	A'	1254	1254	45.22
9	A'	1182	1182	26.60
10	A'	1061	1061	11.63
11	A'	915	915	7.80
12	A'	563	563	19.98
13	A'	410	410	1.69
14	A'	318	318	1.15
15	A'	287	287	1.78
16	A"	3178	3178	8.97
17	A"	3148	3148	0.67
18	A"	3067	3067	10.24
19	A"	1463	1463	0.37
20	A"	1456	1456	2.13
21	A"	1399	1399	12.80
22	A"	1344	1344	0.24
23	A"	1165	1165	1.01
24	A"	959	959	0.00
25	A"	937	937	1.77
26	A"	296	296	0.68
27	A"	273	273	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.912	-0.424	0.000
Br2	-0.676	0.749	0.000
H3	1.750	0.285	0.000
C4	0.912	-1.258	1.267
C5	0.912	-1.258	-1.267
H6	0.031	-1.916	1.292
H7	1.817	-1.887	1.284
H8	0.905	-0.627	2.164
H9	0.031	-1.916	-1.292
H10	1.817	-1.887	-1.284
H11	0.905	-0.627	-2.164

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9750	1.0975	1.5167	1.5167	2.1612	2.1464	2.1735	2.1612	2.1464	2.1735
Br2	1.9750		2.4703	2.8564	2.8564	3.0453	3.8490	3.0132	3.0453	3.8490	3.0132
H3	1.0975	2.4703		2.1651	2.1651	3.0768	2.5239	2.4956	3.0768	2.5239	2.4956
C4	1.5167	2.8564	2.1651		2.5335	1.0995	1.1016	1.0971	2.7852	2.7787	3.4884
C5	1.5167	2.8564	2.1651	2.5335		2.7852	2.7787	3.4884	1.0995	1.1016	1.0971
H6	2.1612	3.0453	3.0768	1.0995	2.7852		1.7857	1.7844	2.5848	3.1349	3.7910
H7	2.1464	3.8490	2.5239	1.1016	2.7787	1.7857		1.7866	3.1349	2.5686	3.7827
H8	2.1735	3.0132	2.4956	1.0971	3.4884	1.7844	1.7866		3.7910	3.7827	4.3281
H9	2.1612	3.0453	3.0768	2.7852	1.0995	2.5848	3.1349	3.7910		1.7857	1.7844
H10	2.1464	3.8490	2.5239	2.7787	1.1016	3.1349	2.5686	3.7827	1.7857		1.7866
H11	2.1735	3.0132	2.4956	3.4884	1.0971	3.7910	3.7827	4.3281	1.7844	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.387	C1	C4	H7	109.091
C1	C4	H8	111.510	C1	C5	H9	110.387
C1	C5	H10	109.091	C1	C5	H11	111.510
Br2	C1	H3	103.298	Br2	C1	C4	109.072
Br2	C1	C5	109.072	H3	C1	C4	110.813
H3	C1	C5	110.813	C4	C1	C5	113.274
H6	C4	H7	108.437	H6	C4	H8	108.658
H7	C4	H8	108.690	H9	C5	H10	108.437
H9	C5	H11	108.658	H10	C5	H11	108.690

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

using model chemistry: M06-2X/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	-0.253
2	Br	-0.123
3	H	0.079
4	C	-0.013
5	C	-0.013
6	H	0.055
7	H	0.049
8	H	0.058
9	H	0.055
10	H	0.049
11	H	0.058

	x	y	z	Total
	1.755	-1.461	0.000	2.284
CHELPG
AIM
ESP

	x	y	z
x	7.583	-1.680	0.000
y	-1.680	7.540	0.000
z	0.000	0.000	6.801

<r²>	156.365
(<r²>)^1/2	12.505

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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