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	hartrees
Energy at 0K	-2688.047162
Energy at 298.15K	-2688.057712
HF Energy	-2687.574175
Nuclear repulsion energy	236.304269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	2986	28.65
2	A'	3218	2972	14.36
3	A'	3171	2929	9.47
4	A'	3149	2909	22.69
5	A'	1598	1476	5.49
6	A'	1583	1462	1.20
7	A'	1577	1457	2.61
8	A'	1507	1392	1.78
9	A'	1455	1344	8.15
10	A'	1329	1227	44.94
11	A'	1178	1088	1.93
12	A'	1103	1018	1.09
13	A'	953	880	7.13
14	A'	693	640	25.26
15	A'	325	300	2.01
16	A'	226	209	1.52
17	A"	3286	3035	9.73
18	A"	3229	2983	37.88
19	A"	3208	2963	0.04
20	A"	1588	1467	8.28
21	A"	1390	1284	0.01
22	A"	1314	1214	0.38
23	A"	1121	1035	1.98
24	A"	899	831	0.00
25	A"	777	717	3.56
26	A"	249	230	0.03
27	A"	119	110	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.841	0.000
C2	1.506	0.660	0.000
C3	2.222	2.009	0.000
Br4	-0.928	-0.886	0.000
H5	-0.350	1.362	0.886
H6	-0.350	1.362	-0.886
H7	1.796	0.079	0.875
H8	1.796	0.079	-0.875
H9	3.302	1.870	0.000
H10	1.961	2.595	-0.882
H11	1.961	2.595	0.882

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5166	2.5101	1.9602	1.0854	1.0854	2.1385	2.1385	3.4592	2.7748	2.7748
C2	1.5166		1.5270	2.8834	2.1723	2.1723	1.0902	1.0902	2.1662	2.1744	2.1744
C3	2.5101	1.5270		4.2779	2.7953	2.7953	2.1615	2.1615	1.0897	1.0907	1.0907
Br4	1.9602	2.8834	4.2779		2.4842	2.4842	3.0198	3.0198	5.0491	4.6085	4.6085
H5	1.0854	2.1723	2.7953	2.4842		1.7713	2.5000	3.0580	3.7920	3.1595	2.6186
H6	1.0854	2.1723	2.7953	2.4842	1.7713		3.0580	2.5000	3.7920	2.6186	3.1595
H7	2.1385	1.0902	2.1615	3.0198	2.5000	3.0580		1.7509	2.4988	3.0735	2.5213
H8	2.1385	1.0902	2.1615	3.0198	3.0580	2.5000	1.7509		2.4988	2.5213	3.0735
H9	3.4592	2.1662	1.0897	5.0491	3.7920	3.7920	2.4988	2.4988		1.7617	1.7617
H10	2.7748	2.1744	1.0907	4.6085	3.1595	2.6186	3.0735	2.5213	1.7617		1.7643
H11	2.7748	2.1744	1.0907	4.6085	2.6186	3.1595	2.5213	3.0735	1.7617	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.120	C1	C2	H7	109.145
C1	C2	H8	109.145	C2	C1	Br4	111.423
C2	C1	H5	112.140	C2	C1	H6	112.140
C2	C3	H9	110.644	C2	C3	H10	111.243
C2	C3	H11	111.243	C3	C2	H7	110.244
C3	C2	H8	110.244	Br4	C1	H5	105.690
Br4	C1	H6	105.690	H5	C1	H6	109.365
H7	C2	H8	106.836	H9	C3	H10	107.802
H9	C3	H11	107.802	H10	C3	H11	107.956

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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