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	hartrees
Energy at 0K	-2690.693582
Energy at 298.15K	-2690.704061
HF Energy	-2690.077502
Nuclear repulsion energy	235.180288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3020	25.84
2	A'	3117	2982	19.21
3	A'	3086	2953	10.54
4	A'	3065	2932	24.84
5	A'	1509	1444	3.92
6	A'	1494	1430	0.57
7	A'	1489	1425	1.86
8	A'	1424	1362	0.33
9	A'	1383	1323	4.54
10	A'	1266	1212	40.74
11	A'	1131	1082	0.59
12	A'	1074	1027	0.53
13	A'	922	883	6.10
14	A'	687	658	16.17
15	A'	317	303	1.01
16	A'	217	208	1.04
17	A"	3185	3047	16.02
18	A"	3151	3015	32.66
19	A"	3129	2993	0.32
20	A"	1499	1434	6.70
21	A"	1325	1268	0.01
22	A"	1251	1197	0.42
23	A"	1070	1024	1.96
24	A"	860	823	0.00
25	A"	749	717	2.64
26	A"	245	234	0.04
27	A"	118	113	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.834	0.000
C2	1.517	0.657	0.000
C3	2.233	2.016	0.000
Br4	-0.934	-0.886	0.000
H5	-0.348	1.372	0.896
H6	-0.348	1.372	-0.896
H7	1.814	0.069	0.887
H8	1.814	0.069	-0.887
H9	3.329	1.881	0.000
H10	1.965	2.609	-0.894
H11	1.965	2.609	0.894

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5272	2.5268	1.9573	1.1019	1.1019	2.1590	2.1590	3.4897	2.7946	2.7946
C2	1.5272		1.5358	2.8968	2.1889	2.1889	1.1052	1.1052	2.1863	2.1924	2.1924
C3	2.5268	1.5358		4.2960	2.8068	2.8068	2.1802	2.1802	1.1039	1.1055	1.1055
Br4	1.9573	2.8968	4.2960		2.4998	2.4998	3.0416	3.0416	5.0824	4.6279	4.6279
H5	1.1019	2.1889	2.8068	2.4998		1.7926	2.5237	3.0904	3.8181	3.1749	2.6222
H6	1.1019	2.1889	2.8068	2.4998	1.7926		3.0904	2.5237	3.8181	2.6222	3.1749
H7	2.1590	1.1052	2.1802	3.0416	2.5237	3.0904		1.7749	2.5230	3.1055	2.5439
H8	2.1590	1.1052	2.1802	3.0416	3.0904	2.5237	1.7749		2.5230	2.5439	3.1055
H9	3.4897	2.1863	1.1039	5.0824	3.8181	3.8181	2.5230	2.5230		1.7857	1.7857
H10	2.7946	2.1924	1.1055	4.6279	3.1749	2.6222	3.1055	2.5439	1.7857		1.7874
H11	2.7946	2.1924	1.1055	4.6279	2.6222	3.1749	2.5439	3.1055	1.7857	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.168	C1	C2	H7	109.151
C1	C2	H8	109.151	C2	C1	Br4	111.877
C2	C1	H5	111.701	C2	C1	H6	111.701
C2	C3	H9	110.774	C2	C3	H10	111.165
C2	C3	H11	111.165	C3	C2	H7	110.215
C3	C2	H8	110.215	Br4	C1	H5	106.199
Br4	C1	H6	106.199	H5	C1	H6	108.853
H7	C2	H8	106.833	H9	C3	H10	107.851
H9	C3	H11	107.851	H10	C3	H11	107.888

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

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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