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	hartrees
Energy at 0K	-2679.709233
Energy at 298.15K	-2679.719708
HF Energy	-2679.709233
Nuclear repulsion energy	247.782852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3044	29.58
2	A'	3130	3020	7.98
3	A'	3112	3003	9.81
4	A'	3049	2942	25.45
5	A'	1570	1515	8.98
6	A'	1557	1502	9.90
7	A'	1473	1421	6.29
8	A'	1290	1245	46.29
9	A'	1213	1171	37.91
10	A'	1088	1050	9.69
11	A'	889	858	8.48
12	A'	551	531	15.65
13	A'	409	395	1.23
14	A'	297	287	2.48
15	A'	259	250	0.54
16	A"	3141	3030	11.58
17	A"	3112	3003	5.38
18	A"	3043	2936	7.56
19	A"	1549	1495	1.95
20	A"	1544	1490	3.24
21	A"	1458	1407	13.59
22	A"	1387	1338	2.20
23	A"	1145	1105	3.76
24	A"	990	955	3.03
25	A"	972	938	0.06
26	A"	285	275	0.73
27	A"	243	234	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	-0.925	0.000
Br2	-0.067	1.027	0.000
H3	1.552	-0.895	0.000
C4	-0.067	-1.581	1.274
C5	-0.067	-1.581	-1.274
H6	-1.160	-1.546	1.295
H7	0.252	-2.632	1.297
H8	0.317	-1.080	2.166
H9	-1.160	-1.546	-1.295
H10	0.252	-2.632	-1.297
H11	0.317	-1.080	-2.166

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0223	1.0905	1.5276	1.5276	2.1666	2.1541	2.1766	2.1666	2.1541	2.1766
Br2	2.0223		2.5123	2.9028	2.9028	3.0813	3.8950	3.0460	3.0813	3.8950	3.0460
H3	1.0905	2.5123		2.1714	2.1714	3.0753	2.5283	2.5003	3.0753	2.5283	2.5003
C4	1.5276	2.9028	2.1714		2.5482	1.0942	1.0980	1.0931	2.7925	2.7957	3.4979
C5	1.5276	2.9028	2.1714	2.5482		2.7925	2.7957	3.4979	1.0942	1.0980	1.0931
H6	2.1666	3.0813	3.0753	1.0942	2.7925		1.7809	1.7774	2.5903	3.1450	3.7923
H7	2.1541	3.8950	2.5283	1.0980	2.7957	1.7809		1.7803	3.1450	2.5941	3.7958
H8	2.1766	3.0460	2.5003	1.0931	3.4979	1.7774	1.7803		3.7923	3.7958	4.3325
H9	2.1666	3.0813	3.0753	2.7925	1.0942	2.5903	3.1450	3.7923		1.7809	1.7774
H10	2.1541	3.8950	2.5283	2.7957	1.0980	3.1450	2.5941	3.7958	1.7809		1.7803
H11	2.1766	3.0460	2.5003	3.4979	1.0931	3.7923	3.7958	4.3325	1.7774	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.367	C1	C4	H7	109.160
C1	C4	H8	111.224	C1	C5	H9	110.367
C1	C5	H10	109.160	C1	C5	H11	111.224
Br2	C1	H3	103.544	Br2	C1	C4	108.921
Br2	C1	C5	108.921	H3	C1	C4	110.973
H3	C1	C5	110.973	C4	C1	C5	113.041
H6	C4	H7	108.658	H6	C4	H8	108.699
H7	C4	H8	108.678	H9	C5	H10	108.658
H9	C5	H11	108.699	H10	C5	H11	108.678

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

using model chemistry: B3LYP/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	-0.441
2	Br	0.010
3	H	0.249
4	C	-0.525
5	C	-0.525
6	H	0.209
7	H	0.197
8	H	0.211
9	H	0.209
10	H	0.197
11	H	0.211

	x	y	z	Total
	0.442	-2.138	0.000	2.183
CHELPG
AIM
ESP

	x	y	z
x	4.808	-0.571	0.000
y	-0.571	8.521	0.000
z	0.000	0.000	5.434

<r²>	159.944
(<r²>)^1/2	12.647

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

using model chemistry: B3LYP/3-21G

States and conformations

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