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	hartrees
Energy at 0K	-2687.577495
Energy at 298.15K	-2687.588183
HF Energy	-2687.577495
Nuclear repulsion energy	250.872979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	2987	36.69
2	A'	3299	2964	14.42
3	A'	3275	2943	27.42
4	A'	3209	2884	44.34
5	A'	1649	1482	5.72
6	A'	1639	1473	5.69
7	A'	1576	1416	2.84
8	A'	1381	1240	69.01
9	A'	1294	1163	32.64
10	A'	1160	1042	7.40
11	A'	950	854	10.14
12	A'	577	519	34.19
13	A'	431	388	2.79
14	A'	321	288	3.09
15	A'	285	256	0.90
16	A"	3303	2968	16.52
17	A"	3272	2940	5.46
18	A"	3202	2877	14.34
19	A"	1630	1464	0.78
20	A"	1628	1463	1.82
21	A"	1564	1405	5.28
22	A"	1492	1341	0.75
23	A"	1236	1110	0.38
24	A"	1039	933	0.01
25	A"	1028	924	1.09
26	A"	311	279	0.75
27	A"	264	237	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	-0.906	0.000
Br2	-0.066	1.010	0.000
H3	1.529	-0.870	0.000
C4	-0.066	-1.556	1.272
C5	-0.066	-1.556	-1.272
H6	-1.148	-1.533	1.306
H7	0.256	-2.594	1.299
H8	0.316	-1.057	2.153
H9	-1.148	-1.533	-1.306
H10	0.256	-2.594	-1.299
H11	0.316	-1.057	-2.153

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9842	1.0783	1.5190	1.5190	2.1581	2.1396	2.1623	2.1581	2.1396	2.1623
Br2	1.9842		2.4648	2.8638	2.8638	3.0565	3.8447	3.0085	3.0565	3.8447	3.0085
H3	1.0783	2.4648		2.1522	2.1522	3.0519	2.5069	2.4781	3.0519	2.5069	2.4781
C4	1.5190	2.8638	2.1522		2.5434	1.0836	1.0872	1.0824	2.7957	2.7913	3.4817
C5	1.5190	2.8638	2.1522	2.5434		2.7957	2.7913	3.4817	1.0836	1.0872	1.0824
H6	2.1581	3.0565	3.0519	1.0836	2.7957		1.7605	1.7577	2.6114	3.1441	3.7859
H7	2.1396	3.8447	2.5069	1.0872	2.7913	1.7605		1.7597	3.1441	2.5986	3.7796
H8	2.1623	3.0085	2.4781	1.0824	3.4817	1.7577	1.7597		3.7859	3.7796	4.3056
H9	2.1581	3.0565	3.0519	2.7957	1.0836	2.6114	3.1441	3.7859		1.7605	1.7577
H10	2.1396	3.8447	2.5069	2.7913	1.0872	3.1441	2.5986	3.7796	1.7605		1.7597
H11	2.1623	3.0085	2.4781	3.4817	1.0824	3.7859	3.7796	4.3056	1.7577	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.925	C1	C4	H7	109.237
C1	C4	H8	111.337	C1	C5	H9	110.925
C1	C5	H10	109.237	C1	C5	H11	111.337
Br2	C1	H3	103.178	Br2	C1	C4	108.944
Br2	C1	C5	108.944	H3	C1	C4	110.768
H3	C1	C5	110.768	C4	C1	C5	113.683
H6	C4	H7	108.383	H6	C4	H8	108.476
H7	C4	H8	108.402	H9	C5	H10	108.383
H9	C5	H11	108.476	H10	C5	H11	108.402

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

using model chemistry: HF/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	-0.156
2	Br	-0.203
3	H	0.217
4	C	-0.472
5	C	-0.472
6	H	0.184
7	H	0.169
8	H	0.191
9	H	0.184
10	H	0.169
11	H	0.191

	x	y	z	Total
	0.536	-2.501	0.000	2.558
CHELPG
AIM
ESP

	x	y	z
x	5.816	-0.426	0.000
y	-0.426	8.841	0.000
z	0.000	0.000	6.353

<r²>	156.904
(<r²>)^1/2	12.526

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

using model chemistry: HF/6-31G*

States and conformations

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