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	hartrees
Energy at 0K	-2677.308270
Energy at 298.15K	-2677.319005
HF Energy	-2677.308270
Nuclear repulsion energy	251.228584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3009	24.55
2	A'	3283	2982	10.02
3	A'	3263	2965	17.29
4	A'	3202	2909	30.36
5	A'	1676	1523	10.59
6	A'	1666	1513	8.33
7	A'	1589	1444	6.67
8	A'	1397	1269	58.98
9	A'	1307	1187	27.80
10	A'	1186	1078	9.39
11	A'	921	837	8.75
12	A'	605	550	22.04
13	A'	435	396	1.31
14	A'	321	292	2.16
15	A'	287	261	0.62
16	A"	3288	2987	11.85
17	A"	3261	2963	4.37
18	A"	3196	2904	10.82
19	A"	1656	1505	1.20
20	A"	1654	1503	4.15
21	A"	1572	1429	12.36
22	A"	1487	1351	0.60
23	A"	1214	1103	0.91
24	A"	1062	965	2.90
25	A"	1036	941	0.11
26	A"	309	281	0.55
27	A"	270	245	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.925	-0.402	0.000
Br2	-0.685	0.740	0.000
H3	1.749	0.292	0.000
C4	0.925	-1.250	1.273
C5	0.925	-1.250	-1.273
H6	0.060	-1.901	1.289
H7	1.821	-1.862	1.297
H8	0.906	-0.626	2.156
H9	0.060	-1.901	-1.289
H10	1.821	-1.862	-1.297
H11	0.906	-0.626	-2.156

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9734	1.0777	1.5296	1.5296	2.1580	2.1489	2.1675	2.1580	2.1489	2.1675
Br2	1.9734		2.4744	2.8587	2.8587	3.0317	3.8384	3.0076	3.0317	3.8384	3.0076
H3	1.0777	2.4744		2.1632	2.1632	3.0539	2.5157	2.4902	3.0539	2.5157	2.4902
C4	1.5296	2.8587	2.1632		2.5453	1.0824	1.0857	1.0816	2.7810	2.7893	3.4848
C5	1.5296	2.8587	2.1632	2.5453		2.7810	2.7893	3.4848	1.0824	1.0857	1.0816
H6	2.1580	3.0317	3.0539	1.0824	2.7810		1.7622	1.7587	2.5782	3.1292	3.7695
H7	2.1489	3.8384	2.5157	1.0857	2.7893	1.7622		1.7613	3.1292	2.5935	3.7794
H8	2.1675	3.0076	2.4902	1.0816	3.4848	1.7587	1.7613		3.7695	3.7794	4.3115
H9	2.1580	3.0317	3.0539	2.7810	1.0824	2.5782	3.1292	3.7695		1.7622	1.7587
H10	2.1489	3.8384	2.5157	2.7893	1.0857	3.1292	2.5935	3.7794	1.7622		1.7613
H11	2.1675	3.0076	2.4902	3.4848	1.0816	3.7695	3.7794	4.3115	1.7587	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.244	C1	C4	H7	109.328
C1	C4	H8	111.048	C1	C5	H9	110.244
C1	C5	H10	109.328	C1	C5	H11	111.048
Br2	C1	H3	104.529	Br2	C1	C4	108.727
Br2	C1	C5	108.727	H3	C1	C4	110.942
H3	C1	C5	110.942	C4	C1	C5	112.611
H6	C4	H7	108.736	H6	C4	H8	108.722
H7	C4	H8	108.715	H9	C5	H10	108.736
H9	C5	H11	108.722	H10	C5	H11	108.715

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

using model chemistry: ROHF/3-21G*

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	-0.319
2	Br	-0.117
3	H	0.264
4	C	-0.572
5	C	-0.572
6	H	0.223
7	H	0.208
8	H	0.227
9	H	0.223
10	H	0.208
11	H	0.227

	x	y	z	Total
	1.770	-1.439	0.000	2.281
CHELPG
AIM
ESP

<r²>	156.365
(<r²>)^1/2	12.505

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

using model chemistry: ROHF/3-21G*

States and conformations

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