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	hartrees
Energy at 0K	-2689.753518
Energy at 298.15K	-2689.763969
HF Energy	-2689.753518
Nuclear repulsion energy	251.179716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3025	20.68
2	A'	3155	3000	27.07
3	A'	3137	2983	1.63
4	A'	3070	2920	27.13
5	A'	1531	1456	7.73
6	A'	1519	1444	9.99
7	A'	1444	1373	5.81
8	A'	1270	1207	45.41
9	A'	1196	1137	32.52
10	A'	1067	1015	9.55
11	A'	913	868	6.93
12	A'	552	525	17.74
13	A'	406	386	1.83
14	A'	299	285	2.23
15	A'	266	253	0.77
16	A"	3176	3020	9.71
17	A"	3146	2992	2.15
18	A"	3066	2916	10.98
19	A"	1509	1435	0.40
20	A"	1506	1432	2.77
21	A"	1432	1362	13.92
22	A"	1374	1307	0.64
23	A"	1171	1113	1.02
24	A"	965	917	0.04
25	A"	951	905	1.94
26	A"	290	275	0.71
27	A"	245	233	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	-0.904	0.000
Br2	-0.066	1.006	0.000
H3	1.544	-0.867	0.000
C4	-0.066	-1.550	1.268
C5	-0.066	-1.550	-1.268
H6	-1.159	-1.524	1.298
H7	0.255	-2.599	1.302
H8	0.315	-1.044	2.159
H9	-1.159	-1.524	-1.298
H10	0.255	-2.599	-1.302
H11	0.315	-1.044	-2.159

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9795	1.0922	1.5142	1.5142	2.1602	2.1460	2.1679	2.1602	2.1460	2.1679
Br2	1.9795		2.4694	2.8533	2.8533	3.0470	3.8464	3.0014	3.0470	3.8464	3.0014
H3	1.0922	2.4694		2.1597	2.1597	3.0699	2.5210	2.4903	3.0699	2.5210	2.4903
C4	1.5142	2.8533	2.1597		2.5365	1.0945	1.0976	1.0930	2.7902	2.7945	3.4854
C5	1.5142	2.8533	2.1597	2.5365		2.7902	2.7945	3.4854	1.0945	1.0976	1.0930
H6	2.1602	3.0470	3.0699	1.0945	2.7902		1.7765	1.7738	2.5969	3.1492	3.7895
H7	2.1460	3.8464	2.5210	1.0976	2.7945	1.7765		1.7768	3.1492	2.6038	3.7948
H8	2.1679	3.0014	2.4903	1.0930	3.4854	1.7738	1.7768		3.7895	3.7948	4.3181
H9	2.1602	3.0470	3.0699	2.7902	1.0945	2.5969	3.1492	3.7895		1.7765	1.7738
H10	2.1460	3.8464	2.5210	2.7945	1.0976	3.1492	2.6038	3.7948	1.7765		1.7768
H11	2.1679	3.0014	2.4903	3.4854	1.0930	3.7895	3.7948	4.3181	1.7738	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.777	C1	C4	H7	109.465
C1	C4	H8	111.479	C1	C5	H9	110.777
C1	C5	H10	109.465	C1	C5	H11	111.479
Br2	C1	H3	103.191	Br2	C1	C4	108.780
Br2	C1	C5	108.780	H3	C1	C4	110.873
H3	C1	C5	110.873	C4	C1	C5	113.767
H6	C4	H7	108.268	H6	C4	H8	108.356
H7	C4	H8	108.408	H9	C5	H10	108.268
H9	C5	H11	108.356	H10	C5	H11	108.408

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

using model chemistry: HSEh1PBE/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	-0.173
2	Br	-0.154
3	H	0.212
4	C	-0.504
5	C	-0.504
6	H	0.190
7	H	0.176
8	H	0.195
9	H	0.190
10	H	0.176
11	H	0.195

	x	y	z	Total
	0.459	-2.220	0.000	2.267
CHELPG
AIM
ESP

	x	y	z
x	5.987	-0.358	0.000
y	-0.358	9.043	0.000
z	0.000	0.000	6.711

<r²>	155.943
(<r²>)^1/2	12.488

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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