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	hartrees
Energy at 0K	-2677.761002
Energy at 298.15K	-2677.771562
HF Energy	-2677.306879
Nuclear repulsion energy	249.303792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3000	24.61
2	A'	3115	2979	18.61
3	A'	3101	2966	4.45
4	A'	3040	2908	20.29
5	A'	1585	1516	8.83
6	A'	1575	1507	7.95
7	A'	1491	1426	5.67
8	A'	1318	1261	43.15
9	A'	1231	1178	18.47
10	A'	1109	1060	6.12
11	A'	878	840	4.99
12	A'	581	556	10.23
13	A'	413	395	0.80
14	A'	304	291	1.25
15	A'	274	262	0.49
16	A"	3127	2991	9.81
17	A"	3104	2969	2.79
18	A"	3036	2904	8.43
19	A"	1568	1500	0.98
20	A"	1564	1496	3.18
21	A"	1475	1411	11.26
22	A"	1405	1344	0.96
23	A"	1148	1098	1.01
24	A"	1000	957	2.23
25	A"	978	935	0.16
26	A"	293	280	0.59
27	A"	263	251	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.471	-0.901	0.000
Br2	-0.068	1.012	0.000
H3	1.566	-0.883	0.000
C4	-0.068	-1.562	1.285
C5	-0.068	-1.562	-1.285
H6	-1.164	-1.513	1.295
H7	0.244	-2.617	1.310
H8	0.319	-1.054	2.176
H9	-1.164	-1.513	-1.295
H10	0.244	-2.617	-1.310
H11	0.319	-1.054	-2.176

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9869	1.0949	1.5422	1.5422	2.1746	2.1711	2.1868	2.1746	2.1711	2.1868
Br2	1.9869		2.5014	2.8766	2.8766	3.0423	3.8707	3.0248	3.0423	3.8707	3.0248
H3	1.0949	2.5014		2.1868	2.1868	3.0872	2.5442	2.5141	3.0872	2.5442	2.5141
C4	1.5422	2.8766	2.1868		2.5693	1.0976	1.1006	1.0967	2.8038	2.8180	3.5192
C5	1.5422	2.8766	2.1868	2.5693		2.8038	2.8180	3.5192	1.0976	1.1006	1.0967
H6	2.1746	3.0423	3.0872	1.0976	2.8038		1.7895	1.7850	2.5909	3.1605	3.8029
H7	2.1711	3.8707	2.5442	1.1006	2.8180	1.7895		1.7895	3.1605	2.6193	3.8212
H8	2.1868	3.0248	2.5141	1.0967	3.5192	1.7850	1.7895		3.8029	3.8212	4.3522
H9	2.1746	3.0423	3.0872	2.8038	1.0976	2.5909	3.1605	3.8029		1.7895	1.7850
H10	2.1711	3.8707	2.5442	2.8180	1.1006	3.1605	2.6193	3.8212	1.7895		1.7895
H11	2.1868	3.0248	2.5141	3.5192	1.0967	3.8029	3.8212	4.3522	1.7850	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	109.778	C1	C4	H7	109.332
C1	C4	H8	110.791	C1	C5	H9	109.778
C1	C5	H10	109.332	C1	C5	H11	110.791
Br2	C1	H3	104.785	Br2	C1	C4	108.536
Br2	C1	C5	108.536	H3	C1	C4	110.901
H3	C1	C5	110.901	C4	C1	C5	112.812
H6	C4	H7	108.992	H6	C4	H8	108.866
H7	C4	H8	109.052	H9	C5	H10	108.992
H9	C5	H11	108.866	H10	C5	H11	109.052

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

using model chemistry: CCD/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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All results from a given calculation for CH3CHBrCH3 (i-propyl bromide)

using model chemistry: CCD/3-21G*

States and conformations

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