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	hartrees
Energy at 0K	-2688.135233
Energy at 298.15K	-2688.145768
HF Energy	-2687.576687
Nuclear repulsion energy	249.917790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3020	24.03
2	A'	3148	2998	30.48
3	A'	3133	2984	1.38
4	A'	3068	2921	25.63
5	A'	1553	1479	7.96
6	A'	1543	1470	7.24
7	A'	1473	1403	4.87
8	A'	1297	1235	48.79
9	A'	1222	1163	24.52
10	A'	1086	1035	6.49
11	A'	921	877	5.67
12	A'	558	531	16.50
13	A'	414	394	1.61
14	A'	308	294	1.71
15	A'	276	263	0.74
16	A"	3167	3016	10.74
17	A"	3140	2990	2.31
18	A"	3063	2917	10.84
19	A"	1535	1461	0.47
20	A"	1532	1459	2.73
21	A"	1462	1392	10.43
22	A"	1403	1336	0.33
23	A"	1184	1128	0.55
24	A"	986	939	0.02
25	A"	968	921	1.39
26	A"	297	282	0.62
27	A"	257	245	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	-0.911	0.000
Br2	-0.066	1.013	0.000
H3	1.549	-0.877	0.000
C4	-0.066	-1.560	1.273
C5	-0.066	-1.560	-1.273
H6	-1.161	-1.526	1.301
H7	0.251	-2.612	1.301
H8	0.320	-1.055	2.164
H9	-1.161	-1.526	-1.301
H10	0.251	-2.612	-1.301
H11	0.320	-1.055	-2.164

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9934	1.0935	1.5208	1.5208	2.1642	2.1512	2.1727	2.1642	2.1512	2.1727
Br2	1.9934		2.4854	2.8703	2.8703	3.0554	3.8642	3.0176	3.0554	3.8642	3.0176
H3	1.0935	2.4854		2.1666	2.1666	3.0752	2.5276	2.4946	3.0752	2.5276	2.4946
C4	1.5208	2.8703	2.1666		2.5452	1.0960	1.0990	1.0947	2.7967	2.7984	3.4946
C5	1.5208	2.8703	2.1666	2.5452		2.7967	2.7984	3.4946	1.0960	1.0990	1.0947
H6	2.1642	3.0554	3.0752	1.0960	2.7967		1.7815	1.7779	2.6011	3.1532	3.7970
H7	2.1512	3.8642	2.5276	1.0990	2.7984	1.7815		1.7814	3.1532	2.6023	3.7993
H8	2.1727	3.0176	2.4946	1.0947	3.4946	1.7779	1.7814		3.7970	3.7993	4.3274
H9	2.1642	3.0554	3.0752	2.7967	1.0960	2.6011	3.1532	3.7970		1.7815	1.7779
H10	2.1512	3.8642	2.5276	2.7984	1.0990	3.1532	2.6023	3.7993	1.7815		1.7814
H11	2.1727	3.0176	2.4946	3.4946	1.0947	3.7970	3.7993	4.3274	1.7779	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.543	C1	C4	H7	109.341
C1	C4	H8	111.299	C1	C5	H9	110.543
C1	C5	H10	109.341	C1	C5	H11	111.299
Br2	C1	H3	103.365	Br2	C1	C4	108.782
Br2	C1	C5	108.782	H3	C1	C4	110.882
H3	C1	C5	110.882	C4	C1	C5	113.604
H6	C4	H7	108.503	H6	C4	H8	108.498
H7	C4	H8	108.591	H9	C5	H10	108.503
H9	C5	H11	108.498	H10	C5	H11	108.591

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

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

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