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	hartrees
Energy at 0K	-2690.665433
Energy at 298.15K	-2690.675994
HF Energy	-2690.080250
Nuclear repulsion energy	250.997574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3050	14.89
2	A'	3186	3028	26.73
3	A'	3143	2987	4.73
4	A'	3087	2933	21.26
5	A'	1504	1429	6.51
6	A'	1491	1417	8.65
7	A'	1414	1344	3.86
8	A'	1271	1208	42.64
9	A'	1190	1131	20.27
10	A'	1067	1014	8.13
11	A'	924	878	5.06
12	A'	581	552	11.94
13	A'	407	386	1.02
14	A'	313	297	0.78
15	A'	279	265	0.62
16	A"	3206	3047	8.25
17	A"	3182	3024	1.25
18	A"	3084	2931	12.29
19	A"	1483	1410	0.52
20	A"	1479	1406	2.01
21	A"	1405	1335	9.15
22	A"	1357	1290	0.58
23	A"	1172	1114	0.94
24	A"	963	915	0.03
25	A"	937	890	1.21
26	A"	294	279	0.56
27	A"	261	248	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	-0.426	0.000
Br2	-0.671	0.753	0.000
H3	1.757	0.270	0.000
C4	0.904	-1.265	1.269
C5	0.904	-1.265	-1.269
H6	0.018	-1.919	1.299
H7	1.807	-1.899	1.287
H8	0.901	-0.633	2.169
H9	0.018	-1.919	-1.299
H10	1.807	-1.899	-1.287
H11	0.901	-0.633	-2.169

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9669	1.1013	1.5218	1.5218	2.1684	2.1547	2.1792	2.1684	2.1547	2.1792
Br2	1.9669		2.4755	2.8574	2.8574	3.0504	3.8510	3.0163	3.0504	3.8510	3.0163
H3	1.1013	2.4755		2.1673	2.1673	3.0831	2.5224	2.5010	3.0831	2.5224	2.5010
C4	1.5218	2.8574	2.1673		2.5387	1.1014	1.1037	1.0997	2.7942	2.7845	3.4962
C5	1.5218	2.8574	2.1673	2.5387		2.7942	2.7845	3.4962	1.1014	1.1037	1.0997
H6	2.1684	3.0504	3.0831	1.1014	2.7942		1.7895	1.7864	2.5975	3.1447	3.8027
H7	2.1547	3.8510	2.5224	1.1037	2.7845	1.7895		1.7892	3.1447	2.5743	3.7908
H8	2.1792	3.0163	2.5010	1.0997	3.4962	1.7864	1.7892		3.8027	3.7908	4.3385
H9	2.1684	3.0504	3.0831	2.7942	1.1014	2.5975	3.1447	3.8027		1.7895	1.7864
H10	2.1547	3.8510	2.5224	2.7845	1.1037	3.1447	2.5743	3.7908	1.7895		1.7892
H11	2.1792	3.0163	2.5010	3.4962	1.0997	3.8027	3.7908	4.3385	1.7864	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.477	C1	C4	H7	109.272
C1	C4	H8	111.439	C1	C5	H9	110.477
C1	C5	H10	109.272	C1	C5	H11	111.439
Br2	C1	H3	103.975	Br2	C1	C4	109.314
Br2	C1	C5	109.314	H3	C1	C4	110.398
H3	C1	C5	110.398	C4	C1	C5	113.043
H6	C4	H7	108.491	H6	C4	H8	108.503
H7	C4	H8	108.590	H9	C5	H10	108.491
H9	C5	H11	108.503	H10	C5	H11	108.590

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

using model chemistry: MP2=FULL/cc-pVDZ

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: MP2=FULL/cc-pVDZ

States and conformations

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