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	hartrees
Energy at 0K	-2690.720947
Energy at 298.15K	-2690.731529
HF Energy	-2690.087047
Nuclear repulsion energy	250.914106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3024	27.52
2	A'	3145	3004	36.38
3	A'	3127	2986	1.04
4	A'	3063	2925	25.99
5	A'	1528	1459	6.26
6	A'	1520	1452	7.06
7	A'	1453	1388	3.93
8	A'	1306	1247	49.72
9	A'	1212	1157	17.21
10	A'	1089	1040	7.34
11	A'	922	880	4.94
12	A'	581	554	13.09
13	A'	411	393	1.04
14	A'	312	298	0.79
15	A'	279	267	0.39
16	A"	3160	3019	12.55
17	A"	3136	2995	1.81
18	A"	3059	2921	12.26
19	A"	1509	1441	1.18
20	A"	1508	1440	1.16
21	A"	1441	1376	8.01
22	A"	1382	1320	0.65
23	A"	1173	1120	0.52
24	A"	979	935	0.07
25	A"	957	914	0.91
26	A"	297	283	0.43
27	A"	254	242	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	-0.430	0.000
Br2	-0.668	0.758	0.000
H3	1.753	0.252	0.000
C4	0.900	-1.272	1.271
C5	0.900	-1.272	-1.271
H6	0.016	-1.917	1.304
H7	1.795	-1.907	1.283
H8	0.906	-0.643	2.165
H9	0.016	-1.917	-1.304
H10	1.795	-1.907	-1.283
H11	0.906	-0.643	-2.165

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9678	1.0923	1.5244	1.5244	2.1663	2.1511	2.1757	2.1663	2.1511	2.1757
Br2	1.9678		2.4737	2.8629	2.8629	3.0536	3.8492	3.0213	3.0536	3.8492	3.0213
H3	1.0923	2.4737		2.1600	2.1600	3.0696	2.5116	2.4915	3.0696	2.5116	2.4915
C4	1.5244	2.8629	2.1600		2.5420	1.0948	1.0974	1.0933	2.7982	2.7799	3.4933
C5	1.5244	2.8629	2.1600	2.5420		2.7982	2.7799	3.4933	1.0948	1.0974	1.0933
H6	2.1663	3.0536	3.0696	1.0948	2.7982		1.7794	1.7762	2.6087	3.1403	3.8016
H7	2.1511	3.8492	2.5116	1.0974	2.7799	1.7794		1.7794	3.1403	2.5664	3.7789
H8	2.1757	3.0213	2.4915	1.0933	3.4933	1.7762	1.7794		3.8016	3.7789	4.3305
H9	2.1663	3.0536	3.0696	2.7982	1.0948	2.6087	3.1403	3.8016		1.7794	1.7762
H10	2.1511	3.8492	2.5116	2.7799	1.0974	3.1403	2.5664	3.7789	1.7794		1.7794
H11	2.1757	3.0213	2.4915	3.4933	1.0933	3.8016	3.7789	4.3305	1.7762	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.527	C1	C4	H7	109.183
C1	C4	H8	111.368	C1	C5	H9	110.527
C1	C5	H10	109.183	C1	C5	H11	111.368
Br2	C1	H3	104.193	Br2	C1	C4	109.478
Br2	C1	C5	109.478	H3	C1	C4	110.175
H3	C1	C5	110.175	C4	C1	C5	112.974
H6	C4	H7	108.528	H6	C4	H8	108.536
H7	C4	H8	108.634	H9	C5	H10	108.528
H9	C5	H11	108.536	H10	C5	H11	108.634

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

using model chemistry: CCD/6-311G**

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: CCD/6-311G**

States and conformations

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