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	hartrees
Energy at 0K	-2687.404562
Energy at 298.15K	-2687.415263
HF Energy	-2687.404562
Nuclear repulsion energy	248.946362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	2979	28.78
2	A'	3295	2950	12.35
3	A'	3269	2926	21.24
4	A'	3195	2861	41.78
5	A'	1659	1486	11.02
6	A'	1652	1479	8.90
7	A'	1598	1430	5.49
8	A'	1385	1240	64.26
9	A'	1313	1176	59.05
10	A'	1173	1050	7.14
11	A'	956	856	12.66
12	A'	554	496	44.61
13	A'	437	391	4.40
14	A'	312	279	5.81
15	A'	286	256	1.11
16	A"	3299	2954	14.66
17	A"	3266	2924	6.62
18	A"	3189	2855	13.01
19	A"	1642	1470	2.02
20	A"	1640	1468	3.98
21	A"	1582	1416	12.46
22	A"	1506	1348	1.12
23	A"	1251	1120	1.77
24	A"	1067	955	2.35
25	A"	1061	950	0.30
26	A"	312	279	0.87
27	A"	262	235	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.466	-0.942	0.000
Br2	-0.067	1.020	0.000
H3	1.542	-0.889	0.000
C4	-0.067	-1.564	1.275
C5	-0.067	-1.564	-1.275
H6	-1.148	-1.529	1.299
H7	0.242	-2.604	1.326
H8	0.310	-1.055	2.150
H9	-1.148	-1.529	-1.299
H10	0.242	-2.604	-1.326
H11	0.310	-1.055	-2.150

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		2.0323	1.0766	1.5156	1.5156	2.1540	2.1383	2.1589	2.1540	2.1383	2.1589
Br2	2.0323		2.4958	2.8811	2.8811	3.0581	3.8710	3.0113	3.0581	3.8710	3.0113
H3	1.0766	2.4958		2.1608	2.1608	3.0550	2.5275	2.4837	3.0550	2.5275	2.4837
C4	1.5156	2.8811	2.1608		2.5493	1.0821	1.0861	1.0809	2.7920	2.8178	3.4831
C5	1.5156	2.8811	2.1608	2.5493		2.7920	2.8178	3.4831	1.0821	1.0861	1.0809
H6	2.1540	3.0581	3.0550	1.0821	2.7920		1.7580	1.7535	2.5984	3.1593	3.7748
H7	2.1383	3.8710	2.5275	1.0861	2.8178	1.7580		1.7564	3.1593	2.6518	3.8064
H8	2.1589	3.0113	2.4837	1.0809	3.4831	1.7535	1.7564		3.7748	3.8064	4.3005
H9	2.1540	3.0581	3.0550	2.7920	1.0821	2.5984	3.1593	3.7748		1.7580	1.7535
H10	2.1383	3.8710	2.5275	2.8178	1.0861	3.1593	2.6518	3.8064	1.7580		1.7564
H11	2.1589	3.0113	2.4837	3.4831	1.0809	3.7748	3.8064	4.3005	1.7535	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.933	C1	C4	H7	109.440
C1	C4	H8	111.402	C1	C5	H9	110.933
C1	C5	H10	109.440	C1	C5	H11	111.402
Br2	C1	H3	102.402	Br2	C1	C4	107.708
Br2	C1	C5	107.708	H3	C1	C4	111.815
H3	C1	C5	111.815	C4	C1	C5	114.498
H6	C4	H7	108.352	H6	C4	H8	108.330
H7	C4	H8	108.294	H9	C5	H10	108.352
H9	C5	H11	108.330	H10	C5	H11	108.294

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

using model chemistry: ROHF/6-31G

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	-0.376
2	Br	-0.073
3	H	0.231
4	C	-0.423
5	C	-0.423
6	H	0.181
7	H	0.165
8	H	0.186
9	H	0.181
10	H	0.165
11	H	0.186

	x	y	z	Total
	0.614	-2.948	0.000	3.011
CHELPG
AIM
ESP

<r²>	158.871
(<r²>)^1/2	12.604

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

using model chemistry: ROHF/6-31G

States and conformations

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