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	hartrees
Energy at 0K	-2690.974858
Energy at 298.15K	-2690.985404
HF Energy	-2690.193243
Nuclear repulsion energy	253.252289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3027	12.44
2	A'	3154	3006	24.84
3	A'	3125	2978	0.41
4	A'	3064	2920	21.38
5	A'	1522	1450	7.58
6	A'	1509	1438	9.75
7	A'	1423	1356	5.34
8	A'	1269	1209	37.65
9	A'	1194	1137	21.72
10	A'	1070	1020	7.32
11	A'	917	874	5.39
12	A'	586	559	11.92
13	A'	405	386	0.89
14	A'	306	292	0.75
15	A'	274	261	0.50
16	A"	3173	3024	8.06
17	A"	3149	3000	0.55
18	A"	3062	2918	10.22
19	A"	1500	1430	0.05
20	A"	1497	1427	3.30
21	A"	1408	1341	10.80
22	A"	1364	1300	0.51
23	A"	1167	1112	0.74
24	A"	968	922	0.12
25	A"	944	900	1.02
26	A"	290	276	0.38
27	A"	253	241	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	-0.884	0.000
Br2	-0.066	0.991	0.000
H3	1.542	-0.843	0.000
C4	-0.066	-1.530	1.263
C5	-0.066	-1.530	-1.263
H6	-1.155	-1.497	1.284
H7	0.253	-2.574	1.287
H8	0.316	-1.026	2.148
H9	-1.155	-1.497	-1.284
H10	0.253	-2.574	-1.287
H11	0.316	-1.026	-2.148

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9465	1.0874	1.5110	1.5110	2.1488	2.1337	2.1574	2.1488	2.1337	2.1574
Br2	1.9465		2.4398	2.8195	2.8195	3.0040	3.8037	2.9718	3.0040	3.8037	2.9718
H3	1.0874	2.4398		2.1567	2.1567	3.0575	2.5126	2.4802	3.0575	2.5126	2.4802
C4	1.5110	2.8195	2.1567		2.5254	1.0893	1.0921	1.0879	2.7700	2.7733	3.4689
C5	1.5110	2.8195	2.1567	2.5254		2.7700	2.7733	3.4689	1.0893	1.0921	1.0879
H6	2.1488	3.0040	3.0575	1.0893	2.7700		1.7722	1.7694	2.5684	3.1225	3.7637
H7	2.1337	3.8037	2.5126	1.0921	2.7733	1.7722		1.7724	3.1225	2.5733	3.7680
H8	2.1574	2.9718	2.4802	1.0879	3.4689	1.7694	1.7724		3.7637	3.7680	4.2964
H9	2.1488	3.0040	3.0575	2.7700	1.0893	2.5684	3.1225	3.7637		1.7722	1.7694
H10	2.1337	3.8037	2.5126	2.7733	1.0921	3.1225	2.5733	3.7680	1.7722		1.7724
H11	2.1574	2.9718	2.4802	3.4689	1.0879	3.7637	3.7680	4.2964	1.7694	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.397	C1	C4	H7	109.041
C1	C4	H8	111.181	C1	C5	H9	110.397
C1	C5	H10	109.041	C1	C5	H11	111.181
Br2	C1	H3	103.406	Br2	C1	C4	108.611
Br2	C1	C5	108.611	H3	C1	C4	111.153
H3	C1	C5	111.153	C4	C1	C5	113.368
H6	C4	H7	108.661	H6	C4	H8	108.720
H7	C4	H8	108.789	H9	C5	H10	108.661
H9	C5	H11	108.720	H10	C5	H11	108.789

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

using model chemistry: MP2/aug-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/aug-cc-pVTZ

States and conformations

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