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	hartrees
Energy at 0K	-2661.146688
Energy at 298.15K	-2661.157037
HF Energy	-2660.973135
Nuclear repulsion energy	248.444929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3164	2.39
2	A'	3552	3158	1.97
3	A'	3422	3042	4.24
4	A'	3373	2998	1.82
5	A'	1730	1538	0.95
6	A'	1725	1533	1.93
7	A'	1617	1437	0.84
8	A'	1447	1286	44.22
9	A'	1318	1172	11.89
10	A'	1193	1061	6.50
11	A'	1000	889	1.62
12	A'	677	602	4.21
13	A'	427	380	0.38
14	A'	314	280	0.38
15	A'	249	221	0.08
16	A"	3559	3164	0.60
17	A"	3551	3157	0.42
18	A"	3373	2999	1.97
19	A"	1723	1532	0.40
20	A"	1721	1529	0.08
21	A"	1606	1428	0.04
22	A"	1508	1340	7.56
23	A"	1252	1113	3.47
24	A"	1074	955	0.16
25	A"	1044	928	0.67
26	A"	300	266	0.93
27	A"	236	210	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.870	-0.439	0.000
Br2	-0.648	0.787	0.000
H3	1.786	0.190	0.000
C4	0.870	-1.321	1.292
C5	0.870	-1.321	-1.292
H6	-0.032	-1.956	1.332
H7	1.760	-1.976	1.295
H8	0.895	-0.691	2.197
H9	-0.032	-1.956	-1.332
H10	1.760	-1.976	-1.295
H11	0.895	-0.691	-2.197

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9515	1.1109	1.5649	1.5649	2.2112	2.1981	2.2120	2.2112	2.1981	2.2120
Br2	1.9515		2.5071	2.9020	2.9020	3.1111	3.8871	3.0655	3.1111	3.8871	3.0655
H3	1.1109	2.5071		2.1891	2.1891	3.1116	2.5233	2.5295	3.1116	2.5233	2.5295
C4	1.5649	2.9020	2.1891		2.5843	1.1034	1.1041	1.1033	2.8461	2.8130	3.5461
C5	1.5649	2.9020	2.1891	2.5843		2.8461	2.8130	3.5461	1.1034	1.1041	1.1033
H6	2.2112	3.1111	3.1116	1.1034	2.8461		1.7915	1.7913	2.6633	3.1794	3.8618
H7	2.1981	3.8871	2.5233	1.1041	2.8130	1.7915		1.7919	3.1794	2.5903	3.8203
H8	2.2120	3.0655	2.5295	1.1033	3.5461	1.7913	1.7919		3.8618	3.8203	4.3948
H9	2.2112	3.1111	3.1116	2.8461	1.1034	2.6633	3.1794	3.8618		1.7915	1.7913
H10	2.1981	3.8871	2.5233	2.8130	1.1041	3.1794	2.5903	3.8203	1.7915		1.7919
H11	2.2120	3.0655	2.5295	3.5461	1.1033	3.8618	3.8203	4.3948	1.7913	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.737	C1	C4	H7	109.671
C1	C4	H8	110.808	C1	C5	H9	110.737
C1	C5	H10	109.671	C1	C5	H11	110.808
Br2	C1	H3	106.659	Br2	C1	C4	110.750
Br2	C1	C5	110.750	H3	C1	C4	108.604
H3	C1	C5	108.604	C4	C1	C5	111.315
H6	C4	H7	108.495	H6	C4	H8	108.531
H7	C4	H8	108.535	H9	C5	H10	108.495
H9	C5	H11	108.531	H10	C5	H11	108.535

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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