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	hartrees
Energy at 0K	-2690.953839
Energy at 298.15K	-2690.964387
HF Energy	-2690.192241
Nuclear repulsion energy	253.053686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3023	13.77
2	A'	3161	3001	26.35
3	A'	3132	2974	0.74
4	A'	3071	2916	20.99
5	A'	1518	1441	6.93
6	A'	1507	1431	9.36
7	A'	1420	1348	5.37
8	A'	1273	1209	38.03
9	A'	1191	1131	20.69
10	A'	1070	1016	8.41
11	A'	918	871	5.37
12	A'	585	556	11.60
13	A'	405	384	0.90
14	A'	307	291	0.71
15	A'	277	263	0.51
16	A"	3180	3020	8.59
17	A"	3155	2996	0.68
18	A"	3069	2914	10.30
19	A"	1497	1421	0.41
20	A"	1494	1419	2.63
21	A"	1406	1335	10.46
22	A"	1361	1292	0.48
23	A"	1166	1107	0.84
24	A"	964	915	0.08
25	A"	941	893	1.15
26	A"	290	276	0.42
27	A"	254	241	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.903	-0.413	0.000
Br2	-0.669	0.743	0.000
H3	1.740	0.281	0.000
C4	0.903	-1.250	1.261
C5	0.903	-1.250	-1.261
H6	0.027	-1.897	1.286
H7	1.796	-1.876	1.280
H8	0.896	-0.627	2.152
H9	0.027	-1.897	-1.286
H10	1.796	-1.876	-1.280
H11	0.896	-0.627	-2.152

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9513	1.0873	1.5137	1.5137	2.1497	2.1391	2.1629	2.1497	2.1391	2.1629
Br2	1.9513		2.4528	2.8344	2.8344	3.0180	3.8177	2.9933	3.0180	3.8177	2.9933
H3	1.0873	2.4528		2.1530	2.1530	3.0543	2.5086	2.4836	3.0543	2.5086	2.4836
C4	1.5137	2.8344	2.1530		2.5230	1.0888	1.0912	1.0870	2.7702	2.7656	3.4702
C5	1.5137	2.8344	2.1530	2.5230		2.7702	2.7656	3.4702	1.0888	1.0912	1.0870
H6	2.1497	3.0180	3.0543	1.0888	2.7702		1.7689	1.7660	2.5717	3.1163	3.7668
H7	2.1391	3.8177	2.5086	1.0912	2.7656	1.7689		1.7695	3.1163	2.5596	3.7616
H8	2.1629	2.9933	2.4836	1.0870	3.4702	1.7660	1.7695		3.7668	3.7616	4.3046
H9	2.1497	3.0180	3.0543	2.7702	1.0888	2.5717	3.1163	3.7668		1.7689	1.7660
H10	2.1391	3.8177	2.5086	2.7656	1.0912	3.1163	2.5596	3.7616	1.7689		1.7695
H11	2.1629	2.9933	2.4836	3.4702	1.0870	3.7668	3.7616	4.3046	1.7660	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.315	C1	C4	H7	109.336
C1	C4	H8	111.481	C1	C5	H9	110.315
C1	C5	H10	109.336	C1	C5	H11	111.481
Br2	C1	H3	103.995	Br2	C1	C4	109.116
Br2	C1	C5	109.116	H3	C1	C4	110.662
H3	C1	C5	110.662	C4	C1	C5	112.890
H6	C4	H7	108.474	H6	C4	H8	108.507
H7	C4	H8	108.660	H9	C5	H10	108.474
H9	C5	H11	108.507	H10	C5	H11	108.660

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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