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	hartrees
Energy at 0K	-2688.535981
Energy at 298.15K	-2688.546634
HF Energy	-2687.770744
Nuclear repulsion energy	255.649716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3032	9.84
2	A'	3205	3013	19.02
3	A'	3160	2970	2.45
4	A'	3111	2924	14.32
5	A'	1545	1452	7.51
6	A'	1535	1443	7.79
7	A'	1444	1358	5.58
8	A'	1294	1216	35.75
9	A'	1208	1135	17.24
10	A'	1087	1022	8.86
11	A'	938	882	3.65
12	A'	615	578	8.47
13	A'	416	391	0.68
14	A'	321	302	0.56
15	A'	287	270	0.43
16	A"	3223	3029	5.06
17	A"	3202	3009	0.73
18	A"	3108	2922	8.14
19	A"	1524	1432	0.12
20	A"	1523	1431	2.90
21	A"	1430	1344	10.33
22	A"	1378	1295	0.46
23	A"	1182	1111	0.60
24	A"	982	923	0.00
25	A"	957	899	1.65
26	A"	305	287	0.40
27	A"	271	255	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.886	-0.393	0.000
Br2	-0.658	0.732	0.000
H3	1.741	0.282	0.000
C4	0.886	-1.236	1.257
C5	0.886	-1.236	-1.257
H6	0.009	-1.881	1.280
H7	1.779	-1.864	1.278
H8	0.879	-0.615	2.150
H9	0.009	-1.881	-1.280
H10	1.779	-1.864	-1.278
H11	0.879	-0.615	-2.150

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9109	1.0885	1.5135	1.5135	2.1498	2.1428	2.1618	2.1498	2.1428	2.1618
Br2	1.9109		2.4405	2.7997	2.7997	2.9853	3.7827	2.9666	2.9853	3.7827	2.9666
H3	1.0885	2.4405		2.1478	2.1478	3.0517	2.4975	2.4841	3.0517	2.4975	2.4841
C4	1.5135	2.7997	2.1478		2.5142	1.0890	1.0912	1.0878	2.7609	2.7598	3.4636
C5	1.5135	2.7997	2.1478	2.5142		2.7609	2.7598	3.4636	1.0890	1.0912	1.0878
H6	2.1498	2.9853	3.0517	1.0890	2.7609		1.7694	1.7653	2.5601	3.1103	3.7585
H7	2.1428	3.7827	2.4975	1.0912	2.7598	1.7694		1.7692	3.1103	2.5558	3.7579
H8	2.1618	2.9666	2.4841	1.0878	3.4636	1.7653	1.7692		3.7585	3.7579	4.3007
H9	2.1498	2.9853	3.0517	2.7609	1.0890	2.5601	3.1103	3.7585		1.7694	1.7653
H10	2.1428	3.7827	2.4975	2.7598	1.0912	3.1103	2.5558	3.7579	1.7694		1.7692
H11	2.1618	2.9666	2.4841	3.4636	1.0878	3.7585	3.7579	4.3007	1.7653	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.326	C1	C4	H7	109.643
C1	C4	H8	111.361	C1	C5	H9	110.326
C1	C5	H10	109.643	C1	C5	H11	111.361
Br2	C1	H3	105.609	Br2	C1	C4	109.139
Br2	C1	C5	109.139	H3	C1	C4	110.198
H3	C1	C5	110.198	C4	C1	C5	112.326
H6	C4	H7	108.505	H6	C4	H8	108.373
H7	C4	H8	108.564	H9	C5	H10	108.505
H9	C5	H11	108.373	H10	C5	H11	108.564

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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