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	hartrees
Energy at 0K	-2691.146861
Energy at 298.15K	-2691.140387
HF Energy	-2687.659102
Nuclear repulsion energy	236.529083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3271	36.03
2	A'	3263	3263	33.55
3	A'	3216	3216	12.25
4	A'	3186	3186	33.01
5	A'	1644	1644	3.40
6	A'	1628	1628	0.39
7	A'	1623	1623	3.45
8	A'	1552	1552	0.52
9	A'	1500	1500	9.65
10	A'	1377	1377	60.56
11	A'	1200	1200	1.90
12	A'	1105	1105	0.92
13	A'	964	964	6.17
14	A'	709	709	39.05
15	A'	332	332	3.10
16	A'	232	232	1.66
17	A"	3338	3338	16.42
18	A"	3266	3266	52.42
19	A"	3242	3242	5.39
20	A"	1634	1634	6.53
21	A"	1436	1436	0.00
22	A"	1352	1352	0.50
23	A"	1157	1157	1.71
24	A"	921	921	0.00
25	A"	794	794	2.78
26	A"	254	254	0.03
27	A"	122	122	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.835	0.000
C2	1.510	0.648	0.000
C3	2.236	1.998	0.000
Br4	-0.933	-0.879	0.000
H5	-0.348	1.355	0.882
H6	-0.348	1.355	-0.882
H7	1.799	0.068	0.873
H8	1.799	0.068	-0.873
H9	3.314	1.852	0.000
H10	1.982	2.586	-0.880
H11	1.982	2.586	0.880

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5220	2.5204	1.9512	1.0818	1.0818	2.1421	2.1421	3.4666	2.7868	2.7868
C2	1.5220		1.5325	2.8813	2.1758	2.1758	1.0872	1.0872	2.1685	2.1799	2.1799
C3	2.5204	1.5325		4.2799	2.8058	2.8058	2.1622	2.1622	1.0877	1.0888	1.0888
Br4	1.9512	2.8813	4.2799		2.4716	2.4716	3.0211	3.0211	5.0492	4.6122	4.6122
H5	1.0818	2.1758	2.8058	2.4716		1.7648	2.5037	3.0580	3.8000	3.1702	2.6351
H6	1.0818	2.1758	2.8058	2.4716	1.7648		3.0580	2.5037	3.8000	2.6351	3.1702
H7	2.1421	1.0872	2.1622	3.0211	2.5037	3.0580		1.7468	2.4974	3.0732	2.5239
H8	2.1421	1.0872	2.1622	3.0211	3.0580	2.5037	1.7468		2.4974	2.5239	3.0732
H9	3.4666	2.1685	1.0877	5.0492	3.8000	3.8000	2.4974	2.4974		1.7576	1.7576
H10	2.7868	2.1799	1.0888	4.6122	3.1702	2.6351	3.0732	2.5239	1.7576		1.7602
H11	2.7868	2.1799	1.0888	4.6122	2.6351	3.1702	2.5239	3.0732	1.7576	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.208	C1	C2	H7	109.226
C1	C2	H8	109.226	C2	C1	Br4	111.511
C2	C1	H5	112.253	C2	C1	H6	112.253
C2	C3	H9	110.565	C2	C3	H10	111.408
C2	C3	H11	111.408	C3	C2	H7	110.088
C3	C2	H8	110.088	Br4	C1	H5	105.547
Br4	C1	H6	105.547	H5	C1	H6	109.306
H7	C2	H8	106.900	H9	C3	H10	107.714
H9	C3	H11	107.714	H10	C3	H11	107.867

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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