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	hartrees
Energy at 0K	-2662.914469
Energy at 298.15K	-2662.924552
HF Energy	-2662.914469
Nuclear repulsion energy	246.036650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3129	3.25
2	A'	3367	3115	2.54
3	A'	3251	3008	5.31
4	A'	3208	2968	2.00
5	A'	1640	1518	2.78
6	A'	1634	1512	4.38
7	A'	1529	1415	0.80
8	A'	1347	1247	39.81
9	A'	1233	1140	19.37
10	A'	1123	1039	10.31
11	A'	913	845	2.97
12	A'	609	563	4.87
13	A'	404	374	0.55
14	A'	294	272	0.75
15	A'	230	213	0.11
16	A"	3380	3127	0.73
17	A"	3365	3113	0.73
18	A"	3207	2968	2.14
19	A"	1632	1510	0.80
20	A"	1628	1506	0.50
21	A"	1512	1399	0.32
22	A"	1419	1313	6.45
23	A"	1165	1078	5.51
24	A"	1002	927	0.18
25	A"	988	914	1.29
26	A"	279	258	0.71
27	A"	215	199	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	-0.449	0.000
Br2	-0.659	0.794	0.000
H3	1.799	0.190	0.000
C4	0.884	-1.332	1.302
C5	0.884	-1.332	-1.302
H6	-0.019	-1.973	1.343
H7	1.781	-1.986	1.309
H8	0.907	-0.693	2.208
H9	-0.019	-1.973	-1.343
H10	1.781	-1.986	-1.309
H11	0.907	-0.693	-2.208

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9810	1.1159	1.5736	1.5736	2.2229	2.2091	2.2218	2.2229	2.2091	2.2218
Br2	1.9810		2.5311	2.9318	2.9318	3.1408	3.9234	3.0885	3.1408	3.9234	3.0885
H3	1.1159	2.5311		2.2020	2.2020	3.1283	2.5391	2.5400	3.1283	2.5391	2.5400
C4	1.5736	2.9318	2.2020		2.6050	1.1085	1.1102	1.1085	2.8678	2.8373	3.5684
C5	1.5736	2.9318	2.2020	2.6050		2.8678	2.8373	3.5684	1.1085	1.1102	1.1085
H6	2.2229	3.1408	3.1283	1.1085	2.8678		1.8009	1.8013	2.6854	3.2049	3.8864
H7	2.2091	3.9234	2.5391	1.1102	2.8373	1.8009		1.8013	3.2049	2.6172	3.8475
H8	2.2218	3.0885	2.5400	1.1085	3.5684	1.8013	1.8013		3.8864	3.8475	4.4164
H9	2.2229	3.1408	3.1283	2.8678	1.1085	2.6854	3.2049	3.8864		1.8009	1.8013
H10	2.2091	3.9234	2.5391	2.8373	1.1102	3.2049	2.6172	3.8475	1.8009		1.8013
H11	2.2218	3.0885	2.5400	3.5684	1.1085	3.8864	3.8475	4.4164	1.8013	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.756	C1	C4	H7	109.588
C1	C4	H8	110.668	C1	C5	H9	110.756
C1	C5	H10	109.588	C1	C5	H11	110.668
Br2	C1	H3	106.247	Br2	C1	C4	110.610
Br2	C1	C5	110.610	H3	C1	C4	108.728
H3	C1	C5	108.728	C4	C1	C5	111.729
H6	C4	H7	108.526	H6	C4	H8	108.681
H7	C4	H8	108.563	H9	C5	H10	108.526
H9	C5	H11	108.681	H10	C5	H11	108.563

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

using model chemistry: BLYP/STO-3G

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	-0.088
2	Br	-0.040
3	H	0.083
4	C	-0.212
5	C	-0.212
6	H	0.079
7	H	0.076
8	H	0.080
9	H	0.079
10	H	0.076
11	H	0.080

	x	y	z	Total
	1.169	-1.048	0.000	1.570
CHELPG
AIM
ESP

	x	y	z
x	3.764	-1.225	0.000
y	-1.225	3.666	0.000
z	0.000	0.000	2.855

<r²>	160.820
(<r²>)^1/2	12.681

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

using model chemistry: BLYP/STO-3G

States and conformations

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