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	hartrees
Energy at 0K	-2692.771001
Energy at 298.15K	-2692.781406
HF Energy	-2692.771001
Nuclear repulsion energy	248.790122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3023	24.87
2	A'	3109	3001	13.97
3	A'	3089	2982	10.42
4	A'	3029	2925	33.72
5	A'	1509	1457	6.92
6	A'	1494	1443	10.87
7	A'	1429	1379	4.85
8	A'	1257	1213	46.56
9	A'	1182	1141	37.23
10	A'	1060	1023	10.15
11	A'	884	853	10.17
12	A'	523	505	22.03
13	A'	406	392	2.38
14	A'	291	281	3.14
15	A'	256	248	0.92
16	A"	3124	3016	12.06
17	A"	3091	2984	3.75
18	A"	3023	2919	8.86
19	A"	1489	1437	0.41
20	A"	1482	1431	2.79
21	A"	1413	1364	10.96
22	A"	1365	1318	1.56
23	A"	1143	1104	1.70
24	A"	954	921	1.10
25	A"	949	917	0.61
26	A"	281	271	0.56
27	A"	236	228	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	-0.925	0.000
Br2	-0.065	1.023	0.000
H3	1.533	-0.877	0.000
C4	-0.065	-1.573	1.272
C5	-0.065	-1.573	-1.272
H6	-1.155	-1.557	1.311
H7	0.261	-2.617	1.297
H8	0.320	-1.074	2.161
H9	-1.155	-1.557	-1.311
H10	0.261	-2.617	-1.297
H11	0.320	-1.074	-2.161

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0138	1.0878	1.5163	1.5163	2.1642	2.1405	2.1694	2.1642	2.1405	2.1694
Br2	2.0138		2.4828	2.8904	2.8904	3.0921	3.8782	3.0350	3.0921	3.8782	3.0350
H3	1.0878	2.4828		2.1576	2.1576	3.0673	2.5155	2.4855	3.0673	2.5155	2.4855
C4	1.5163	2.8904	2.1576		2.5443	1.0911	1.0949	1.0894	2.8043	2.7930	3.4902
C5	1.5163	2.8904	2.1576	2.5443		2.8043	2.7930	3.4902	1.0911	1.0949	1.0894
H6	2.1642	3.0921	3.0673	1.0911	2.8043		1.7700	1.7696	2.6229	3.1526	3.8034
H7	2.1405	3.8782	2.5155	1.0949	2.7930	1.7700		1.7697	3.1526	2.5949	3.7875
H8	2.1694	3.0350	2.4855	1.0894	3.4902	1.7696	1.7697		3.8034	3.7875	4.3213
H9	2.1642	3.0921	3.0673	2.8043	1.0911	2.6229	3.1526	3.8034		1.7700	1.7696
H10	2.1405	3.8782	2.5155	2.7930	1.0949	3.1526	2.5949	3.7875	1.7700		1.7697
H11	2.1694	3.0350	2.4855	3.4902	1.0894	3.8034	3.7875	4.3213	1.7696	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.153	C1	C4	H7	109.048
C1	C4	H8	111.678	C1	C5	H9	111.153
C1	C5	H10	109.048	C1	C5	H11	111.678
Br2	C1	H3	102.201	Br2	C1	C4	109.114
Br2	C1	C5	109.114	H3	C1	C4	110.829
H3	C1	C5	110.829	C4	C1	C5	114.066
H6	C4	H7	108.132	H6	C4	H8	108.493
H7	C4	H8	108.230	H9	C5	H10	108.132
H9	C5	H11	108.493	H10	C5	H11	108.230

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

using model chemistry: B3LYP/TZVP

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	-0.058
2	Br	-0.183
3	H	0.152
4	C	-0.338
5	C	-0.338
6	H	0.127
7	H	0.114
8	H	0.142
9	H	0.127
10	H	0.114
11	H	0.142

	x	y	z	Total
	0.489	-2.390	0.000	2.440
CHELPG
AIM
ESP

	x	y	z
x	6.609	-0.440	0.000
y	-0.440	10.437	0.000
z	0.000	0.000	7.577

<r²>	159.427
(<r²>)^1/2	12.626

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

using model chemistry: B3LYP/TZVP

States and conformations

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