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	hartrees
Energy at 0K	-2690.280853
Energy at 298.15K	-2690.291432
HF Energy	-2690.280853
Nuclear repulsion energy	251.941514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3016	16.57
2	A'	3149	2999	24.58
3	A'	3133	2983	4.56
4	A'	3064	2918	24.31
5	A'	1515	1442	8.14
6	A'	1503	1431	12.06
7	A'	1429	1360	8.73
8	A'	1277	1216	47.29
9	A'	1191	1134	20.64
10	A'	1072	1021	11.93
11	A'	917	873	6.33
12	A'	577	549	19.36
13	A'	430	410	2.66
14	A'	312	297	2.44
15	A'	287	273	0.44
16	A"	3163	3011	9.45
17	A"	3138	2988	0.68
18	A"	3061	2914	11.99
19	A"	1492	1421	0.93
20	A"	1489	1418	2.76
21	A"	1417	1349	14.40
22	A"	1357	1292	0.17
23	A"	1164	1108	0.60
24	A"	961	915	0.02
25	A"	941	896	1.46
26	A"	312	297	0.49
27	A"	247	236	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.469	-0.894	0.000
Br2	-0.067	1.002	0.000
H3	1.559	-0.860	0.000
C4	-0.067	-1.545	1.261
C5	-0.067	-1.545	-1.261
H6	-1.160	-1.498	1.274
H7	0.236	-2.598	1.281
H8	0.312	-1.057	2.160
H9	-1.160	-1.498	-1.274
H10	0.236	-2.598	-1.281
H11	0.312	-1.057	-2.160

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9706	1.0907	1.5170	1.5170	2.1534	2.1447	2.1721	2.1534	2.1447	2.1721
Br2	1.9706		2.4723	2.8426	2.8426	3.0109	3.8338	3.0082	3.0109	3.8338	3.0082
H3	1.0907	2.4723		2.1686	2.1686	3.0688	2.5322	2.5018	3.0688	2.5322	2.5018
C4	1.5170	2.8426	2.1686		2.5222	1.0936	1.0961	1.0916	2.7605	2.7684	3.4770
C5	1.5170	2.8426	2.1686	2.5222		2.7605	2.7684	3.4770	1.0936	1.0961	1.0916
H6	2.1534	3.0109	3.0688	1.0936	2.7605		1.7775	1.7742	2.5471	3.1122	3.7621
H7	2.1447	3.8338	2.5322	1.0961	2.7684	1.7775		1.7766	3.1122	2.5623	3.7719
H8	2.1721	3.0082	2.5018	1.0916	3.4770	1.7742	1.7766		3.7621	3.7719	4.3207
H9	2.1534	3.0109	3.0688	2.7605	1.0936	2.5471	3.1122	3.7621		1.7775	1.7742
H10	2.1447	3.8338	2.5322	2.7684	1.0961	3.1122	2.5623	3.7719	1.7775		1.7766
H11	2.1721	3.0082	2.5018	3.4770	1.0916	3.7621	3.7719	4.3207	1.7742	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.094	C1	C4	H7	109.266
C1	C4	H8	111.707	C1	C5	H9	110.094
C1	C5	H10	109.266	C1	C5	H11	111.707
Br2	C1	H3	103.990	Br2	C1	C4	108.486
Br2	C1	C5	108.486	H3	C1	C4	111.487
H3	C1	C5	111.487	C4	C1	C5	112.468
H6	C4	H7	108.537	H6	C4	H8	108.565
H7	C4	H8	108.605	H9	C5	H10	108.537
H9	C5	H11	108.565	H10	C5	H11	108.605

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

using model chemistry: M06-2X/6-31+G**

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	-0.284
2	Br	-0.131
3	H	0.195
4	C	-0.411
5	C	-0.411
6	H	0.179
7	H	0.161
8	H	0.181
9	H	0.179
10	H	0.161
11	H	0.181

	x	y	z	Total
	0.512	-2.363	0.000	2.418
CHELPG
AIM
ESP

	x	y	z
x	7.048	-0.306	0.000
y	-0.306	9.944	0.000
z	0.000	0.000	7.719

<r²>	155.626
(<r²>)^1/2	12.475

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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