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	hartrees
Energy at 0K	-2690.714082
Energy at 298.15K	-2690.724515
HF Energy	-2690.077205
Nuclear repulsion energy	234.570306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3132	3065
2	A'	3091	3025
3	A'	3060	2996
4	A'	3040	2976
5	A'	1496	1465
6	A'	1481	1450
7	A'	1474	1443
8	A'	1408	1378
9	A'	1364	1335
10	A'	1245	1219
11	A'	1119	1095
12	A'	1061	1038
13	A'	912	892
14	A'	666	652
15	A'	311	305
16	A'	213	209
17	A"	3160	3093
18	A"	3125	3059
19	A"	3102	3037
20	A"	1487	1455
21	A"	1311	1283
22	A"	1237	1211
23	A"	1054	1032
24	A"	850	832
25	A"	742	727
26	A"	244	238
27	A"	118	115

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.840	0.000
C2	1.519	0.662	0.000
C3	2.234	2.024	0.000
Br4	-0.934	-0.891	0.000
H5	-0.350	1.376	0.899
H6	-0.350	1.376	-0.899
H7	1.815	0.073	0.889
H8	1.815	0.073	-0.889
H9	3.331	1.890	0.000
H10	1.963	2.617	-0.895
H11	1.963	2.617	0.895

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5289	2.5282	1.9669	1.1038	1.1038	2.1615	2.1615	3.4930	2.7951	2.7951
C2	1.5289		1.5379	2.9033	2.1931	2.1931	1.1071	1.1071	2.1895	2.1951	2.1951
C3	2.5282	1.5379		4.3050	2.8114	2.8114	2.1843	2.1843	1.1056	1.1073	1.1073
Br4	1.9669	2.9033	4.3050		2.5080	2.5080	3.0460	3.0460	5.0923	4.6369	4.6369
H5	1.1038	2.1931	2.8114	2.5080		1.7981	2.5267	3.0955	3.8243	3.1795	2.6248
H6	1.1038	2.1931	2.8114	2.5080	1.7981		3.0955	2.5267	3.8243	2.6248	3.1795
H7	2.1615	1.1071	2.1843	3.0460	2.5267	3.0955		1.7787	2.5284	3.1106	2.5477
H8	2.1615	1.1071	2.1843	3.0460	3.0955	2.5267	1.7787		2.5284	2.5477	3.1106
H9	3.4930	2.1895	1.1056	5.0923	3.8243	3.8243	2.5284	2.5284		1.7891	1.7891
H10	2.7951	2.1951	1.1073	4.6369	3.1795	2.6248	3.1106	2.5477	1.7891		1.7905
H11	2.7951	2.1951	1.1073	4.6369	2.6248	3.1795	2.5477	3.1106	1.7891	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.047	C1	C2	H7	109.118
C1	C2	H8	109.118	C2	C1	Br4	111.692
C2	C1	H5	111.802	C2	C1	H6	111.802
C2	C3	H9	110.776	C2	C3	H10	111.117
C2	C3	H11	111.117	C3	C2	H7	110.282
C3	C2	H8	110.282	Br4	C1	H5	106.077
Br4	C1	H6	106.077	H5	C1	H6	109.068
H7	C2	H8	106.892	H9	C3	H10	107.896
H9	C3	H11	107.896	H10	C3	H11	107.897

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

using model chemistry: CCSD(T)/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: CCSD(T)/cc-pVDZ

States and conformations

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