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	hartrees
Energy at 0K	-2690.714357
Energy at 298.15K	-2690.724790
HF Energy	-2690.077194
Nuclear repulsion energy	234.554993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3131	2984
2	A'	3090	2945
3	A'	3059	2916
4	A'	3039	2897
5	A'	1496	1426
6	A'	1481	1412
7	A'	1474	1405
8	A'	1407	1341
9	A'	1363	1299
10	A'	1245	1186
11	A'	1118	1066
12	A'	1061	1011
13	A'	911	869
14	A'	666	635
15	A'	311	297
16	A'	213	203
17	A"	3159	3011
18	A"	3124	2978
19	A"	3102	2956
20	A"	1487	1417
21	A"	1311	1249
22	A"	1237	1179
23	A"	1054	1005
24	A"	849	810
25	A"	742	707
26	A"	244	232
27	A"	118	112

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.840	0.000
C2	1.519	0.663	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	3.332	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		1.5290	2.5283	1.9672	1.1039	1.1039	2.1615	2.1615	3.4931	2.7951	2.7951
C2	1.5290		1.5380	2.9035	2.1932	2.1932	1.1072	1.1072	2.1896	2.1951	2.1951
C3	2.5283	1.5380		4.3053	2.8116	2.8116	2.1844	2.1844	1.1057	1.1074	1.1074
Br4	1.9672	2.9035	4.3053		2.5082	2.5082	3.0461	3.0461	5.0925	4.6371	4.6371
H5	1.1039	2.1932	2.8116	2.5082		1.7983	2.5267	3.0957	3.8245	3.1796	2.6249
H6	1.1039	2.1932	2.8116	2.5082	1.7983		3.0957	2.5267	3.8245	2.6249	3.1796
H7	2.1615	1.1072	2.1844	3.0461	2.5267	3.0957		1.7788	2.5284	3.1107	2.5478
H8	2.1615	1.1072	2.1844	3.0461	3.0957	2.5267	1.7788		2.5284	2.5478	3.1107
H9	3.4931	2.1896	1.1057	5.0925	3.8245	3.8245	2.5284	2.5284		1.7893	1.7893
H10	2.7951	2.1951	1.1074	4.6371	3.1796	2.6249	3.1107	2.5478	1.7893		1.7905
H11	2.7951	2.1951	1.1074	4.6371	2.6249	3.1796	2.5478	3.1107	1.7893	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.047	C1	C2	H7	109.116
C1	C2	H8	109.116	C2	C1	Br4	111.688
C2	C1	H5	111.800	C2	C1	H6	111.800
C2	C3	H9	110.774	C2	C3	H10	111.114
C2	C3	H11	111.114	C3	C2	H7	110.283
C3	C2	H8	110.283	Br4	C1	H5	106.075
Br4	C1	H6	106.075	H5	C1	H6	109.081
H7	C2	H8	106.895	H9	C3	H10	107.902
H9	C3	H11	107.902	H10	C3	H11	107.893

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

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

States and conformations

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