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	hartrees
Energy at 0K	-2690.700221
Energy at 298.15K	-2690.710746
HF Energy	-2690.079974
Nuclear repulsion energy	249.721752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3004	22.55
2	A'	3147	2981	36.11
3	A'	3125	2960	1.21
4	A'	3061	2900	27.24
5	A'	1503	1424	5.26
6	A'	1492	1413	7.32
7	A'	1425	1350	2.63
8	A'	1273	1206	46.38
9	A'	1192	1130	19.91
10	A'	1068	1012	6.94
11	A'	917	868	5.35
12	A'	565	536	14.56
13	A'	406	384	1.18
14	A'	307	291	1.06
15	A'	273	259	0.50
16	A"	3167	3000	11.38
17	A"	3141	2975	2.07
18	A"	3058	2896	13.74
19	A"	1484	1406	0.53
20	A"	1481	1403	1.54
21	A"	1417	1342	6.49
22	A"	1364	1293	0.82
23	A"	1167	1105	0.72
24	A"	965	914	0.05
25	A"	940	890	0.86
26	A"	292	276	0.58
27	A"	255	241	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.909	-0.432	0.000
Br2	-0.675	0.758	0.000
H3	1.762	0.267	0.000
C4	0.909	-1.272	1.275
C5	0.909	-1.272	-1.275
H6	0.021	-1.929	1.308
H7	1.815	-1.907	1.293
H8	0.908	-0.636	2.176
H9	0.021	-1.929	-1.308
H10	1.815	-1.907	-1.293
H11	0.908	-0.636	-2.176

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9807	1.1025	1.5272	1.5272	2.1770	2.1613	2.1852	2.1770	2.1613	2.1852
Br2	1.9807		2.4859	2.8732	2.8732	3.0682	3.8699	3.0301	3.0682	3.8699	3.0301
H3	1.1025	2.4859		2.1729	2.1729	3.0919	2.5299	2.5054	3.0919	2.5299	2.5054
C4	1.5272	2.8732	2.1729		2.5501	1.1043	1.1069	1.1026	2.8091	2.7966	3.5088
C5	1.5272	2.8732	2.1729	2.5501		2.8091	2.7966	3.5088	1.1043	1.1069	1.1026
H6	2.1770	3.0682	3.0919	1.1043	2.8091		1.7941	1.7916	2.6161	3.1599	3.8200
H7	2.1613	3.8699	2.5299	1.1069	2.7966	1.7941		1.7938	3.1599	2.5865	3.8042
H8	2.1852	3.0301	2.5054	1.1026	3.5088	1.7916	1.7938		3.8200	3.8042	4.3512
H9	2.1770	3.0682	3.0919	2.8091	1.1043	2.6161	3.1599	3.8200		1.7941	1.7916
H10	2.1613	3.8699	2.5299	2.7966	1.1069	3.1599	2.5865	3.8042	1.7941		1.7938
H11	2.1852	3.0301	2.5054	3.5088	1.1026	3.8200	3.8042	4.3512	1.7916	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.614	C1	C4	H7	109.235
C1	C4	H8	111.366	C1	C5	H9	110.614
C1	C5	H10	109.235	C1	C5	H11	111.366
Br2	C1	H3	103.792	Br2	C1	C4	109.304
Br2	C1	C5	109.304	H3	C1	C4	110.398
H3	C1	C5	110.398	C4	C1	C5	113.214
H6	C4	H7	108.456	H6	C4	H8	108.542
H7	C4	H8	108.557	H9	C5	H10	108.456
H9	C5	H11	108.542	H10	C5	H11	108.557

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

using model chemistry: CCSD/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: CCSD/cc-pVDZ

States and conformations

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