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	hartrees
Energy at 0K	-2687.754737
Energy at 298.15K	-2687.765177
HF Energy	-2687.397237
Nuclear repulsion energy	231.798032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2974	40.70
2	A'	3096	2971	11.37
3	A'	3035	2912	11.84
4	A'	3016	2894	25.76
5	A'	1563	1500	6.96
6	A'	1550	1487	2.12
7	A'	1533	1471	2.53
8	A'	1475	1415	4.89
9	A'	1421	1363	3.34
10	A'	1301	1248	36.48
11	A'	1147	1100	1.87
12	A'	1060	1017	2.38
13	A'	921	884	6.53
14	A'	647	621	16.12
15	A'	309	297	1.53
16	A'	214	205	1.48
17	A"	3168	3040	15.67
18	A"	3093	2968	48.03
19	A"	3068	2944	0.49
20	A"	1553	1490	7.80
21	A"	1358	1303	0.01
22	A"	1293	1240	0.29
23	A"	1081	1038	2.06
24	A"	880	844	0.00
25	A"	761	730	4.23
26	A"	237	228	0.04
27	A"	116	111	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.000
C2	1.520	0.680	0.000
C3	2.272	2.036	0.000
Br4	-0.945	-0.906	0.000
H5	-0.353	1.399	0.899
H6	-0.353	1.399	-0.899
H7	1.808	0.089	0.885
H8	1.808	0.089	-0.885
H9	3.363	1.874	0.000
H10	2.016	2.630	-0.893
H11	2.016	2.630	0.893

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5338	2.5488	2.0212	1.0963	1.0963	2.1639	2.1639	3.5059	2.8141	2.8141
C2	1.5338		1.5501	2.9310	2.1992	2.1992	1.1030	1.1030	2.1950	2.2014	2.2014
C3	2.5488	1.5501		4.3589	2.8474	2.8474	2.1887	2.1887	1.1020	1.1033	1.1033
Br4	2.0212	2.9310	4.3589		2.5438	2.5438	3.0579	3.0579	5.1260	4.6971	4.6971
H5	1.0963	2.1992	2.8474	2.5438		1.7988	2.5278	3.0944	3.8523	3.2155	2.6696
H6	1.0963	2.1992	2.8474	2.5438	1.7988		3.0944	2.5278	3.8523	2.6696	3.2155
H7	2.1639	1.1030	2.1887	3.0579	2.5278	3.0944		1.7709	2.5272	3.1091	2.5502
H8	2.1639	1.1030	2.1887	3.0579	3.0944	2.5278	1.7709		2.5272	2.5502	3.1091
H9	3.5059	2.1950	1.1020	5.1260	3.8523	3.8523	2.5272	2.5272		1.7843	1.7843
H10	2.8141	2.2014	1.1033	4.6971	3.2155	2.6696	3.1091	2.5502	1.7843		1.7861
H11	2.8141	2.2014	1.1033	4.6971	2.6696	3.2155	2.5502	3.1091	1.7843	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.477	C1	C2	H7	109.212
C1	C2	H8	109.212	C2	C1	Br4	110.320
C2	C1	H5	112.416	C2	C1	H6	112.416
C2	C3	H9	110.578	C2	C3	H10	111.007
C2	C3	H11	111.007	C3	C2	H7	110.018
C3	C2	H8	110.018	Br4	C1	H5	105.490
Br4	C1	H6	105.490	H5	C1	H6	110.256
H7	C2	H8	106.782	H9	C3	H10	108.023
H9	C3	H11	108.023	H10	C3	H11	108.084

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)

using model chemistry: CCD/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 CH3CH2CH2Br (n-propyl bromide)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)