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	hartrees
Energy at 0K	-2690.579859
Energy at 298.15K	-2690.590420
HF Energy	-2690.075483
Nuclear repulsion energy	236.602761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	2963	36.51
2	A'	3189	2951	19.13
3	A'	3148	2913	10.94
4	A'	3123	2889	26.57
5	A'	1581	1463	8.08
6	A'	1566	1449	1.27
7	A'	1559	1443	3.27
8	A'	1492	1380	2.80
9	A'	1445	1338	11.71
10	A'	1331	1232	41.75
11	A'	1168	1081	2.32
12	A'	1094	1012	1.09
13	A'	946	876	7.46
14	A'	699	647	24.38
15	A'	326	301	1.66
16	A'	225	209	1.34
17	A"	3254	3011	15.38
18	A"	3202	2963	43.02
19	A"	3180	2943	1.25
20	A"	1572	1455	10.07
21	A"	1389	1285	0.00
22	A"	1308	1210	0.62
23	A"	1125	1041	2.93
24	A"	897	830	0.02
25	A"	771	713	4.07
26	A"	247	229	0.05
27	A"	120	111	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.831	0.000
C2	1.508	0.660	0.000
C3	2.213	2.015	0.000
Br4	-0.927	-0.886	0.000
H5	-0.346	1.357	0.884
H6	-0.346	1.357	-0.884
H7	1.805	0.083	0.875
H8	1.805	0.083	-0.875
H9	3.294	1.886	0.000
H10	1.950	2.600	-0.881
H11	1.950	2.600	0.881

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5175	2.5101	1.9509	1.0850	1.0850	2.1404	2.1404	3.4592	2.7762	2.7762
C2	1.5175		1.5273	2.8841	2.1685	2.1685	1.0895	1.0895	2.1666	2.1757	2.1757
C3	2.5101	1.5273		4.2749	2.7862	2.7862	2.1600	2.1600	1.0887	1.0899	1.0899
Br4	1.9509	2.8841	4.2749		2.4796	2.4796	3.0273	3.0273	5.0500	4.6046	4.6046
H5	1.0850	2.1685	2.7862	2.4796		1.7671	2.4996	3.0562	3.7831	3.1510	2.6105
H6	1.0850	2.1685	2.7862	2.4796	1.7671		3.0562	2.4996	3.7831	2.6105	3.1510
H7	2.1404	1.0895	2.1600	3.0273	2.4996	3.0562		1.7498	2.4974	3.0725	2.5214
H8	2.1404	1.0895	2.1600	3.0273	3.0562	2.4996	1.7498		2.4974	2.5214	3.0725
H9	3.4592	2.1666	1.0887	5.0500	3.7831	3.7831	2.4974	2.4974		1.7588	1.7588
H10	2.7762	2.1757	1.0899	4.6046	3.1510	2.6105	3.0725	2.5214	1.7588		1.7619
H11	2.7762	2.1757	1.0899	4.6046	2.6105	3.1510	2.5214	3.0725	1.7588	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.055	C1	C2	H7	109.280
C1	C2	H8	109.280	C2	C1	Br4	111.913
C2	C1	H5	111.795	C2	C1	H6	111.795
C2	C3	H9	110.720	C2	C3	H10	111.376
C2	C3	H11	111.376	C3	C2	H7	110.141
C3	C2	H8	110.141	Br4	C1	H5	105.979
Br4	C1	H6	105.979	H5	C1	H6	109.047
H7	C2	H8	106.843	H9	C3	H10	107.670
H9	C3	H11	107.670	H10	C3	H11	107.859

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

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