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	hartrees
Energy at 0K	-2690.087712
Energy at 298.15K	-2690.098410
HF Energy	-2690.087712
Nuclear repulsion energy	250.597564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	2993	40.63
2	A'	3254	2970	16.49
3	A'	3231	2949	28.56
4	A'	3168	2891	44.87
5	A'	1623	1481	5.52
6	A'	1610	1470	8.02
7	A'	1547	1412	3.30
8	A'	1372	1252	72.91
9	A'	1280	1168	32.13
10	A'	1153	1052	11.14
11	A'	942	860	11.70
12	A'	573	523	36.34
13	A'	431	394	2.72
14	A'	320	292	3.41
15	A'	283	258	0.95
16	A"	3259	2974	18.73
17	A"	3228	2946	5.37
18	A"	3160	2884	13.41
19	A"	1603	1463	0.77
20	A"	1599	1459	2.04
21	A"	1537	1402	6.27
22	A"	1473	1345	0.52
23	A"	1224	1117	0.53
24	A"	1028	938	0.01
25	A"	1017	928	1.19
26	A"	307	281	0.58
27	A"	261	239	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.908	-0.441	0.000
Br2	-0.674	0.759	0.000
H3	1.736	0.251	0.000
C4	0.908	-1.272	1.271
C5	0.908	-1.272	-1.271
H6	0.041	-1.922	1.311
H7	1.802	-1.891	1.288
H8	0.909	-0.644	2.154
H9	0.041	-1.922	-1.311
H10	1.802	-1.891	-1.288
H11	0.909	-0.644	-2.154

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9848	1.0792	1.5186	1.5186	2.1597	2.1357	2.1632	2.1597	2.1357	2.1632
Br2	1.9848		2.4626	2.8705	2.8705	3.0686	3.8481	3.0188	3.0686	3.8481	3.0188
H3	1.0792	2.4626		2.1496	2.1496	3.0519	2.5000	2.4746	3.0519	2.5000	2.4746
C4	1.5186	2.8705	2.1496		2.5420	1.0843	1.0878	1.0828	2.8000	2.7804	3.4816
C5	1.5186	2.8705	2.1496	2.5420		2.8000	2.7804	3.4816	1.0843	1.0878	1.0828
H6	2.1597	3.0686	3.0519	1.0843	2.8000		1.7616	1.7596	2.6217	3.1394	3.7932
H7	2.1357	3.8481	2.5000	1.0878	2.7804	1.7616		1.7606	3.1394	2.5756	3.7674
H8	2.1632	3.0188	2.4746	1.0828	3.4816	1.7596	1.7606		3.7932	3.7674	4.3072
H9	2.1597	3.0686	3.0519	2.8000	1.0843	2.6217	3.1394	3.7932		1.7616	1.7596
H10	2.1357	3.8481	2.5000	2.7804	1.0878	3.1394	2.5756	3.7674	1.7616		1.7606
H11	2.1632	3.0188	2.4746	3.4816	1.0828	3.7932	3.7674	4.3072	1.7596	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.037	C1	C4	H7	108.923
C1	C4	H8	111.418	C1	C5	H9	111.037
C1	C5	H10	108.923	C1	C5	H11	111.418
Br2	C1	H3	102.956	Br2	C1	C4	109.315
Br2	C1	C5	109.315	H3	C1	C4	110.534
H3	C1	C5	110.534	C4	C1	C5	113.638
H6	C4	H7	108.387	H6	C4	H8	108.583
H7	C4	H8	108.410	H9	C5	H10	108.387
H9	C5	H11	108.583	H10	C5	H11	108.410

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

using model chemistry: ROHF/6-311G**

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	-0.251
2	Br	-0.145
3	H	0.151
4	C	-0.200
5	C	-0.200
6	H	0.110
7	H	0.095
8	H	0.118
9	H	0.110
10	H	0.095
11	H	0.118

	x	y	z	Total
	2.024	-1.706	0.000	2.647
CHELPG
AIM
ESP

<r²>	157.525
(<r²>)^1/2	12.551

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

using model chemistry: ROHF/6-311G**

States and conformations

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