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	hartrees
Energy at 0K	-2688.478239
Energy at 298.15K	-2688.488795
HF Energy	-2687.771218
Nuclear repulsion energy	252.816509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3018	16.63
2	A'	3164	2998	28.19
3	A'	3139	2974	0.65
4	A'	3083	2921	19.53
5	A'	1535	1454	5.82
6	A'	1524	1444	7.11
7	A'	1451	1374	4.05
8	A'	1289	1221	39.77
9	A'	1205	1142	18.37
10	A'	1082	1025	7.71
11	A'	919	871	4.50
12	A'	585	554	11.69
13	A'	408	387	0.86
14	A'	310	293	0.84
15	A'	275	260	0.37
16	A"	3181	3013	8.18
17	A"	3158	2992	1.05
18	A"	3079	2917	9.88
19	A"	1515	1435	0.73
20	A"	1513	1433	1.83
21	A"	1436	1361	7.80
22	A"	1380	1308	0.61
23	A"	1168	1107	0.57
24	A"	974	923	0.01
25	A"	952	902	1.18
26	A"	296	281	0.47
27	A"	254	240	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.897	-0.411	0.000
Br2	-0.666	0.744	0.000
H3	1.747	0.271	0.000
C4	0.897	-1.253	1.268
C5	0.897	-1.253	-1.268
H6	0.018	-1.901	1.298
H7	1.792	-1.883	1.289
H8	0.893	-0.626	2.161
H9	0.018	-1.901	-1.298
H10	1.792	-1.883	-1.289
H11	0.893	-0.626	-2.161

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9435	1.0904	1.5225	1.5225	2.1629	2.1515	2.1713	2.1629	2.1515	2.1713
Br2	1.9435		2.4590	2.8358	2.8358	3.0248	3.8218	2.9960	3.0248	3.8218	2.9960
H3	1.0904	2.4590		2.1580	2.1580	3.0654	2.5112	2.4907	3.0654	2.5112	2.4907
C4	1.5225	2.8358	2.1580		2.5365	1.0925	1.0947	1.0910	2.7891	2.7812	3.4859
C5	1.5225	2.8358	2.1580	2.5365		2.7891	2.7812	3.4859	1.0925	1.0947	1.0910
H6	2.1629	3.0248	3.0654	1.0925	2.7891		1.7745	1.7709	2.5964	3.1369	3.7889
H7	2.1515	3.8218	2.5112	1.0947	2.7812	1.7745		1.7749	3.1369	2.5771	3.7798
H8	2.1713	2.9960	2.4907	1.0910	3.4859	1.7709	1.7749		3.7889	3.7798	4.3213
H9	2.1629	3.0248	3.0654	2.7891	1.0925	2.5964	3.1369	3.7889		1.7745	1.7709
H10	2.1515	3.8218	2.5112	2.7812	1.0947	3.1369	2.5771	3.7798	1.7745		1.7749
H11	2.1713	2.9960	2.4907	3.4859	1.0910	3.7889	3.7798	4.3213	1.7709	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.528	C1	C4	H7	109.504
C1	C4	H8	111.294	C1	C5	H9	110.528
C1	C5	H10	109.504	C1	C5	H11	111.294
Br2	C1	H3	104.768	Br2	C1	C4	109.204
Br2	C1	C5	109.204	H3	C1	C4	110.260
H3	C1	C5	110.260	C4	C1	C5	112.821
H6	C4	H7	108.452	H6	C4	H8	108.398
H7	C4	H8	108.595	H9	C5	H10	108.452
H9	C5	H11	108.398	H10	C5	H11	108.595

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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)

States and conformations

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