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	hartrees
Energy at 0K	-2690.700932
Energy at 298.15K	-2690.711452
HF Energy	-2690.079958
Nuclear repulsion energy	249.636125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3040	22.91
2	A'	3145	3017	36.66
3	A'	3122	2996	1.29
4	A'	3059	2935	27.53
5	A'	1503	1442	5.23
6	A'	1491	1431	7.27
7	A'	1424	1366	2.61
8	A'	1271	1219	46.43
9	A'	1191	1143	20.41
10	A'	1067	1024	6.89
11	A'	916	879	5.48
12	A'	563	540	15.05
13	A'	405	389	1.23
14	A'	307	294	1.10
15	A'	273	262	0.53
16	A"	3165	3036	11.55
17	A"	3139	3011	2.10
18	A"	3055	2931	13.97
19	A"	1484	1424	0.51
20	A"	1480	1420	1.55
21	A"	1416	1359	6.47
22	A"	1364	1308	0.85
23	A"	1166	1119	0.73
24	A"	964	925	0.05
25	A"	939	901	0.85
26	A"	291	279	0.59
27	A"	254	244	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.910	-0.432	0.000
Br2	-0.676	0.758	0.000
H3	1.763	0.268	0.000
C4	0.910	-1.272	1.275
C5	0.910	-1.272	-1.275
H6	0.023	-1.929	1.308
H7	1.817	-1.906	1.294
H8	0.909	-0.635	2.176
H9	0.023	-1.929	-1.308
H10	1.817	-1.906	-1.294
H11	0.909	-0.635	-2.176

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9822	1.1027	1.5273	1.5273	2.1772	2.1614	2.1854	2.1772	2.1614	2.1854
Br2	1.9822		2.4868	2.8741	2.8741	3.0687	3.8711	3.0308	3.0687	3.8711	3.0308
H3	1.1027	2.4868		2.1735	2.1735	3.0925	2.5308	2.5059	3.0925	2.5308	2.5059
C4	1.5273	2.8741	2.1735		2.5507	1.1045	1.1070	1.1027	2.8095	2.7974	3.5094
C5	1.5273	2.8741	2.1735	2.5507		2.8095	2.7974	3.5094	1.1045	1.1070	1.1027
H6	2.1772	3.0687	3.0925	1.1045	2.8095		1.7943	1.7918	2.6163	3.1606	3.8204
H7	2.1614	3.8711	2.5308	1.1070	2.7974	1.7943		1.7940	3.1606	2.5875	3.8051
H8	2.1854	3.0308	2.5059	1.1027	3.5094	1.7918	1.7940		3.8204	3.8051	4.3517
H9	2.1772	3.0687	3.0925	2.8095	1.1045	2.6163	3.1606	3.8204		1.7943	1.7918
H10	2.1614	3.8711	2.5308	2.7974	1.1070	3.1606	2.5875	3.8051	1.7943		1.7940
H11	2.1854	3.0308	2.5059	3.5094	1.1027	3.8204	3.8051	4.3517	1.7918	1.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.614	C1	C4	H7	109.227
C1	C4	H8	111.370	C1	C5	H9	110.614
C1	C5	H10	109.227	C1	C5	H11	111.370
Br2	C1	H3	103.753	Br2	C1	C4	109.278
Br2	C1	C5	109.278	H3	C1	C4	110.428
H3	C1	C5	110.428	C4	C1	C5	113.238
H6	C4	H7	108.458	H6	C4	H8	108.543
H7	C4	H8	108.558	H9	C5	H10	108.458
H9	C5	H11	108.543	H10	C5	H11	108.558

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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