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	hartrees
Energy at 0K	-2688.183841
Energy at 298.15K	-2688.194336
HF Energy	-2687.585361
Nuclear repulsion energy	235.804076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3007	27.89
2	A'	3173	2975	17.02
3	A'	3136	2941	10.09
4	A'	3116	2922	22.29
5	A'	1570	1472	3.47
6	A'	1555	1458	0.73
7	A'	1546	1449	1.76
8	A'	1475	1383	0.73
9	A'	1425	1336	5.27
10	A'	1300	1219	45.11
11	A'	1153	1081	0.95
12	A'	1084	1017	0.85
13	A'	935	877	5.72
14	A'	682	640	18.16
15	A'	318	298	1.40
16	A'	219	206	1.35
17	A"	3245	3042	13.32
18	A"	3202	3002	36.88
19	A"	3179	2981	0.28
20	A"	1561	1463	6.12
21	A"	1363	1278	0.02
22	A"	1289	1209	0.50
23	A"	1095	1027	1.74
24	A"	879	824	0.00
25	A"	759	712	2.42
26	A"	245	230	0.02
27	A"	116	109	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.844	0.000
C2	1.509	0.662	0.000
C3	2.230	2.011	0.000
Br4	-0.931	-0.888	0.000
H5	-0.348	1.367	0.887
H6	-0.348	1.367	-0.887
H7	1.797	0.080	0.876
H8	1.797	0.080	-0.876
H9	3.310	1.870	0.000
H10	1.968	2.597	-0.882
H11	1.968	2.597	0.882

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5196	2.5167	1.9658	1.0868	1.0868	2.1403	2.1403	3.4651	2.7790	2.7790
C2	1.5196		1.5294	2.8901	2.1748	2.1748	1.0909	1.0909	2.1683	2.1750	2.1750
C3	2.5167	1.5294		4.2884	2.8008	2.8008	2.1643	2.1643	1.0895	1.0908	1.0908
Br4	1.9658	2.8901	4.2884		2.4919	2.4919	3.0240	3.0240	5.0580	4.6173	4.6173
H5	1.0868	2.1748	2.8008	2.4919		1.7738	2.5014	3.0603	3.7970	3.1629	2.6218
H6	1.0868	2.1748	2.8008	2.4919	1.7738		3.0603	2.5014	3.7970	2.6218	3.1629
H7	2.1403	1.0909	2.1643	3.0240	2.5014	3.0603		1.7523	2.5017	3.0749	2.5224
H8	2.1403	1.0909	2.1643	3.0240	3.0603	2.5014	1.7523		2.5017	2.5224	3.0749
H9	3.4651	2.1683	1.0895	5.0580	3.7970	3.7970	2.5017	2.5017		1.7630	1.7630
H10	2.7790	2.1750	1.0908	4.6173	3.1629	2.6218	3.0749	2.5224	1.7630		1.7649
H11	2.7790	2.1750	1.0908	4.6173	2.6218	3.1629	2.5224	3.0749	1.7630	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.262	C1	C2	H7	109.041
C1	C2	H8	109.041	C2	C1	Br4	111.396
C2	C1	H5	112.037	C2	C1	H6	112.037
C2	C3	H9	110.652	C2	C3	H10	111.110
C2	C3	H11	111.110	C3	C2	H7	110.258
C3	C2	H8	110.258	Br4	C1	H5	105.813
Br4	C1	H6	105.813	H5	C1	H6	109.377
H7	C2	H8	106.867	H9	C3	H10	107.920
H9	C3	H11	107.920	H10	C3	H11	107.994

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

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

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