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	hartrees
Energy at 0K	-2679.892549
Energy at 298.15K	-2679.903037
HF Energy	-2679.892549
Nuclear repulsion energy	250.940797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3032	20.43
2	A'	3135	3008	18.99
3	A'	3118	2992	2.20
4	A'	3055	2931	22.55
5	A'	1563	1500	11.54
6	A'	1552	1489	12.81
7	A'	1466	1406	9.63
8	A'	1287	1234	41.77
9	A'	1211	1162	30.96
10	A'	1091	1046	11.19
11	A'	892	855	6.67
12	A'	570	547	12.74
13	A'	408	391	1.13
14	A'	297	285	2.06
15	A'	266	255	0.54
16	A"	3152	3024	8.63
17	A"	3125	2998	2.65
18	A"	3051	2927	8.96
19	A"	1541	1479	1.08
20	A"	1537	1475	4.86
21	A"	1449	1390	20.07
22	A"	1379	1323	1.67
23	A"	1149	1103	2.24
24	A"	987	947	3.06
25	A"	975	935	0.75
26	A"	286	274	0.60
27	A"	247	237	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.469	-0.898	0.000
Br2	-0.067	1.005	0.000
H3	1.562	-0.874	0.000
C4	-0.067	-1.550	1.272
C5	-0.067	-1.550	-1.272
H6	-1.162	-1.508	1.284
H7	0.246	-2.602	1.304
H8	0.313	-1.042	2.164
H9	-1.162	-1.508	-1.284
H10	0.246	-2.602	-1.304
H11	0.313	-1.042	-2.164

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9769	1.0931	1.5269	1.5269	2.1632	2.1574	2.1745	2.1632	2.1574	2.1745
Br2	1.9769		2.4865	2.8540	2.8540	3.0267	3.8483	3.0032	3.0267	3.8483	3.0032
H3	1.0931	2.4865		2.1748	2.1748	3.0769	2.5336	2.5042	3.0769	2.5336	2.5042
C4	1.5269	2.8540	2.1748		2.5449	1.0951	1.0985	1.0941	2.7813	2.8006	3.4946
C5	1.5269	2.8540	2.1748	2.5449		2.7813	2.8006	3.4946	1.0951	1.0985	1.0941
H6	2.1632	3.0267	3.0769	1.0951	2.7813		1.7829	1.7792	2.5683	3.1427	3.7791
H7	2.1574	3.8483	2.5336	1.0985	2.8006	1.7829		1.7826	3.1427	2.6078	3.8033
H8	2.1745	3.0032	2.5042	1.0941	3.4946	1.7792	1.7826		3.7791	3.8033	4.3283
H9	2.1632	3.0267	3.0769	2.7813	1.0951	2.5683	3.1427	3.7791		1.7829	1.7792
H10	2.1574	3.8483	2.5336	2.8006	1.0985	3.1427	2.6078	3.8033	1.7829		1.7826
H11	2.1745	3.0032	2.5042	3.4946	1.0941	3.7791	3.8033	4.3283	1.7792	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.091	C1	C4	H7	109.435
C1	C4	H8	111.048	C1	C5	H9	110.091
C1	C5	H10	109.435	C1	C5	H11	111.048
Br2	C1	H3	104.465	Br2	C1	C4	108.400
Br2	C1	C5	108.400	H3	C1	C4	111.133
H3	C1	C5	111.133	C4	C1	C5	112.888
H6	C4	H7	108.731	H6	C4	H8	108.716
H7	C4	H8	108.774	H9	C5	H10	108.731
H9	C5	H11	108.716	H10	C5	H11	108.774

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

using model chemistry: B3PW91/3-21G*

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	-0.331
2	Br	-0.082
3	H	0.261
4	C	-0.603
5	C	-0.603
6	H	0.230
7	H	0.216
8	H	0.233
9	H	0.230
10	H	0.216
11	H	0.233

	x	y	z	Total
	0.409	-2.017	0.000	2.058
CHELPG
AIM
ESP

	x	y	z
x	5.514	-0.404	0.000
y	-0.404	8.530	0.000
z	0.000	0.000	6.178

<r²>	155.899
(<r²>)^1/2	12.486

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

using model chemistry: B3PW91/3-21G*

States and conformations

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