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	hartrees
Energy at 0K	-2689.763023
Energy at 298.15K	-2689.773464
HF Energy	-2689.763023
Nuclear repulsion energy	251.266558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3032	18.55
2	A'	3151	3007	27.30
3	A'	3132	2989	0.88
4	A'	3064	2924	25.49
5	A'	1514	1445	6.91
6	A'	1500	1432	9.74
7	A'	1426	1361	5.63
8	A'	1259	1201	43.53
9	A'	1187	1133	32.23
10	A'	1060	1011	10.21
11	A'	909	867	6.97
12	A'	552	526	17.47
13	A'	404	386	1.73
14	A'	298	284	2.29
15	A'	264	252	0.81
16	A"	3174	3029	9.12
17	A"	3144	3000	1.84
18	A"	3060	2920	10.82
19	A"	1492	1423	0.45
20	A"	1487	1419	2.44
21	A"	1416	1352	13.99
22	A"	1361	1299	0.43
23	A"	1165	1112	1.05
24	A"	957	914	0.03
25	A"	943	899	1.96
26	A"	287	274	0.73
27	A"	242	231	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	-0.905	0.000
Br2	-0.065	1.006	0.000
H3	1.543	-0.865	0.000
C4	-0.065	-1.549	1.268
C5	-0.065	-1.549	-1.268
H6	-1.158	-1.522	1.299
H7	0.254	-2.597	1.303
H8	0.316	-1.042	2.158
H9	-1.158	-1.522	-1.299
H10	0.254	-2.597	-1.303
H11	0.316	-1.042	-2.158

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9795	1.0921	1.5136	1.5136	2.1585	2.1451	2.1662	2.1585	2.1451	2.1662
Br2	1.9795		2.4673	2.8523	2.8523	3.0444	3.8449	2.9993	3.0444	3.8449	2.9993
H3	1.0921	2.4673		2.1597	2.1597	3.0685	2.5223	2.4886	3.0685	2.5223	2.4886
C4	1.5136	2.8523	2.1597		2.5368	1.0936	1.0966	1.0920	2.7900	2.7952	3.4842
C5	1.5136	2.8523	2.1597	2.5368		2.7900	2.7952	3.4842	1.0936	1.0966	1.0920
H6	2.1585	3.0444	3.0685	1.0936	2.7900		1.7752	1.7721	2.5971	3.1494	3.7878
H7	2.1451	3.8449	2.5223	1.0966	2.7952	1.7752		1.7756	3.1494	2.6058	3.7944
H8	2.1662	2.9993	2.4886	1.0920	3.4842	1.7721	1.7756		3.7878	3.7944	4.3152
H9	2.1585	3.0444	3.0685	2.7900	1.0936	2.5971	3.1494	3.7878		1.7752	1.7721
H10	2.1451	3.8449	2.5223	2.7952	1.0966	3.1494	2.6058	3.7944	1.7752		1.7756
H11	2.1662	2.9993	2.4886	3.4842	1.0920	3.7878	3.7944	4.3152	1.7721	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.731	C1	C4	H7	109.496
C1	C4	H8	111.450	C1	C5	H9	110.731
C1	C5	H10	109.496	C1	C5	H11	111.450
Br2	C1	H3	103.049	Br2	C1	C4	108.746
Br2	C1	C5	108.746	H3	C1	C4	110.921
H3	C1	C5	110.921	C4	C1	C5	113.855
H6	C4	H7	108.290	H6	C4	H8	108.347
H7	C4	H8	108.442	H9	C5	H10	108.290
H9	C5	H11	108.347	H10	C5	H11	108.442

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	-0.150
2	Br	-0.159
3	H	0.175
4	C	-0.373
5	C	-0.373
6	H	0.150
7	H	0.136
8	H	0.154
9	H	0.150
10	H	0.136
11	H	0.154

	x	y	z	Total
	0.451	-2.225	0.000	2.270
CHELPG
AIM
ESP

	x	y	z
x	6.054	-0.354	0.000
y	-0.354	9.120	0.000
z	0.000	0.000	6.803

<r²>	155.828
(<r²>)^1/2	12.483

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)