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	hartrees
Energy at 0K	-2680.081144
Energy at 298.15K	-2680.091662
HF Energy	-2680.081144
Nuclear repulsion energy	251.527899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3019	18.89
2	A'	3154	2995	17.95
3	A'	3137	2979	2.25
4	A'	3073	2918	21.11
5	A'	1571	1491	12.11
6	A'	1559	1481	12.98
7	A'	1474	1400	10.28
8	A'	1295	1230	42.38
9	A'	1219	1158	30.27
10	A'	1098	1043	11.35
11	A'	900	855	6.43
12	A'	578	549	12.59
13	A'	410	390	1.09
14	A'	299	284	1.93
15	A'	268	255	0.53
16	A"	3171	3011	8.15
17	A"	3144	2986	2.29
18	A"	3068	2913	8.70
19	A"	1549	1471	1.04
20	A"	1545	1467	5.17
21	A"	1457	1384	21.11
22	A"	1386	1316	1.45
23	A"	1158	1100	2.09
24	A"	992	942	2.74
25	A"	982	932	1.18
26	A"	288	273	0.59
27	A"	249	237	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.469	-0.894	0.000
Br2	-0.067	1.002	0.000
H3	1.560	-0.872	0.000
C4	-0.067	-1.546	1.270
C5	-0.067	-1.546	-1.270
H6	-1.160	-1.504	1.279
H7	0.245	-2.597	1.300
H8	0.311	-1.040	2.161
H9	-1.160	-1.504	-1.279
H10	0.245	-2.597	-1.300
H11	0.311	-1.040	-2.161

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9706	1.0916	1.5247	1.5247	2.1592	2.1544	2.1716	2.1592	2.1544	2.1716
Br2	1.9706		2.4822	2.8470	2.8470	3.0181	3.8397	2.9973	3.0181	3.8397	2.9973
H3	1.0916	2.4822		2.1716	2.1716	3.0719	2.5295	2.5016	3.0719	2.5295	2.5016
C4	1.5247	2.8470	2.1716		2.5391	1.0936	1.0969	1.0927	2.7736	2.7939	3.4882
C5	1.5247	2.8470	2.1716	2.5391		2.7736	2.7939	3.4882	1.0936	1.0969	1.0927
H6	2.1592	3.0181	3.0719	1.0936	2.7736		1.7805	1.7768	2.5587	3.1343	3.7703
H7	2.1544	3.8397	2.5295	1.0969	2.7939	1.7805		1.7804	3.1343	2.6004	3.7958
H8	2.1716	2.9973	2.5016	1.0927	3.4882	1.7768	1.7804		3.7703	3.7958	4.3218
H9	2.1592	3.0181	3.0719	2.7736	1.0936	2.5587	3.1343	3.7703		1.7805	1.7768
H10	2.1544	3.8397	2.5295	2.7939	1.0969	3.1343	2.6004	3.7958	1.7805		1.7804
H11	2.1716	2.9973	2.5016	3.4882	1.0927	3.7703	3.7958	4.3218	1.7768	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.016	C1	C4	H7	109.450
C1	C4	H8	111.055	C1	C5	H9	110.016
C1	C5	H10	109.450	C1	C5	H11	111.055
Br2	C1	H3	104.630	Br2	C1	C4	108.407
Br2	C1	C5	108.407	H3	C1	C4	111.126
H3	C1	C5	111.126	C4	C1	C5	112.747
H6	C4	H7	108.750	H6	C4	H8	108.719
H7	C4	H8	108.806	H9	C5	H10	108.750
H9	C5	H11	108.719	H10	C5	H11	108.806

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

using model chemistry: mPW1PW91/3-21G*

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	-0.341
2	Br	-0.081
3	H	0.265
4	C	-0.611
5	C	-0.611
6	H	0.233
7	H	0.220
8	H	0.237
9	H	0.233
10	H	0.220
11	H	0.237

	x	y	z	Total
	0.411	-2.015	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	5.487	-0.404	0.000
y	-0.404	8.464	0.000
z	0.000	0.000	6.138

<r²>	155.275
(<r²>)^1/2	12.461

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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