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	hartrees
Energy at 0K	-2660.975757
Energy at 298.15K	-2660.986330
HF Energy	-2660.975757
Nuclear repulsion energy	251.612051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3071	0.59
2	A'	3751	3063	0.37
3	A'	3643	2975	2.14
4	A'	3570	2915	1.04
5	A'	1830	1494	1.37
6	A'	1825	1490	2.75
7	A'	1736	1417	0.62
8	A'	1546	1263	58.37
9	A'	1407	1149	12.76
10	A'	1274	1040	8.45
11	A'	1070	874	2.28
12	A'	725	592	8.92
13	A'	458	374	0.59
14	A'	337	275	0.61
15	A'	266	217	0.11
16	A"	3759	3069	0.11
17	A"	3749	3061	0.11
18	A"	3570	2915	0.76
19	A"	1822	1488	0.77
20	A"	1820	1486	0.04
21	A"	1726	1409	0.03
22	A"	1616	1319	7.04
23	A"	1339	1093	3.09
24	A"	1148	937	0.34
25	A"	1115	910	0.69
26	A"	321	262	1.25
27	A"	248	203	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	-0.434	0.000
Br2	-0.642	0.776	0.000
H3	1.759	0.187	0.000
C4	0.862	-1.303	1.278
C5	0.862	-1.303	-1.278
H6	-0.025	-1.928	1.319
H7	1.737	-1.946	1.283
H8	0.887	-0.679	2.167
H9	-0.025	-1.928	-1.319
H10	1.737	-1.946	-1.283
H11	0.887	-0.679	-2.167

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9301	1.0913	1.5451	1.5451	2.1810	2.1673	2.1804	2.1810	2.1673	2.1804
Br2	1.9301		2.4723	2.8660	2.8660	3.0707	3.8360	3.0247	3.0707	3.8360	3.0247
H3	1.0913	2.4723		2.1578	2.1578	3.0649	2.4886	2.4905	3.0649	2.4886	2.4905
C4	1.5451	2.8660	2.1578		2.5561	1.0858	1.0868	1.0858	2.8148	2.7817	3.5007
C5	1.5451	2.8660	2.1578	2.5561		2.8148	2.7817	3.5007	1.0858	1.0868	1.0858
H6	2.1810	3.0707	3.0649	1.0858	2.8148		1.7632	1.7635	2.6383	3.1427	3.8134
H7	2.1673	3.8360	2.4886	1.0868	2.7817	1.7632		1.7634	3.1427	2.5652	3.7715
H8	2.1804	3.0247	2.4905	1.0858	3.5007	1.7635	1.7634		3.8134	3.7715	4.3330
H9	2.1810	3.0707	3.0649	2.8148	1.0858	2.6383	3.1427	3.8134		1.7632	1.7635
H10	2.1673	3.8360	2.4886	2.7817	1.0868	3.1427	2.5652	3.7715	1.7632		1.7634
H11	2.1804	3.0247	2.4905	3.5007	1.0858	3.8134	3.7715	4.3330	1.7635	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.779	C1	C4	H7	109.642
C1	C4	H8	110.740	C1	C5	H9	110.779
C1	C5	H10	109.642	C1	C5	H11	110.740
Br2	C1	H3	106.494	Br2	C1	C4	110.629
Br2	C1	C5	110.629	H3	C1	C4	108.644
H3	C1	C5	108.644	C4	C1	C5	111.624
H6	C4	H7	108.497	H6	C4	H8	108.601
H7	C4	H8	108.519	H9	C5	H10	108.497
H9	C5	H11	108.601	H10	C5	H11	108.519

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

using model chemistry: HF/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	-0.055
2	Br	-0.067
3	H	0.074
4	C	-0.178
5	C	-0.178
6	H	0.068
7	H	0.065
8	H	0.070
9	H	0.068
10	H	0.065
11	H	0.070

	x	y	z	Total
	1.400	-1.236	0.000	1.867
CHELPG
AIM
ESP

	x	y	z
x	3.586	-1.121	0.000
y	-1.121	3.417	0.000
z	0.000	0.000	2.605

<r²>	155.094
(<r²>)^1/2	12.454

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

using model chemistry: HF/STO-3G

States and conformations

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