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	hartrees
Energy at 0K	-2690.577421
Energy at 298.15K	-2690.587987
HF Energy	-2690.075482
Nuclear repulsion energy	236.698369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	2980	34.82
2	A'	3192	2966	19.23
3	A'	3152	2929	10.74
4	A'	3126	2905	25.85
5	A'	1582	1469	8.34
6	A'	1566	1455	1.30
7	A'	1560	1449	3.34
8	A'	1492	1387	2.93
9	A'	1447	1344	11.95
10	A'	1333	1239	40.79
11	A'	1169	1086	2.37
12	A'	1095	1018	1.11
13	A'	947	880	7.54
14	A'	702	652	23.78
15	A'	326	303	1.59
16	A'	226	210	1.33
17	A"	3258	3027	14.92
18	A"	3207	2979	41.64
19	A"	3185	2959	1.11
20	A"	1573	1461	10.25
21	A"	1390	1291	0.00
22	A"	1309	1216	0.61
23	A"	1127	1047	2.94
24	A"	898	834	0.02
25	A"	771	716	4.17
26	A"	247	230	0.05
27	A"	120	111	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.830	0.000
C2	1.508	0.659	0.000
C3	2.213	2.014	0.000
Br4	-0.927	-0.885	0.000
H5	-0.345	1.357	0.883
H6	-0.345	1.357	-0.883
H7	1.804	0.082	0.875
H8	1.804	0.082	-0.875
H9	3.294	1.885	0.000
H10	1.950	2.599	-0.881
H11	1.950	2.599	0.881

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5173	2.5100	1.9493	1.0848	1.0848	2.1401	2.1401	3.4589	2.7761	2.7761
C2	1.5173		1.5271	2.8830	2.1680	2.1680	1.0892	1.0892	2.1663	2.1754	2.1754
C3	2.5100	1.5271		4.2734	2.7854	2.7854	2.1596	2.1596	1.0884	1.0896	1.0896
Br4	1.9493	2.8830	4.2734		2.4785	2.4785	3.0264	3.0264	5.0485	4.6030	4.6030
H5	1.0848	2.1680	2.7854	2.4785		1.7665	2.4992	3.0555	3.7821	3.1501	2.6099
H6	1.0848	2.1680	2.7854	2.4785	1.7665		3.0555	2.4992	3.7821	2.6099	3.1501
H7	2.1401	1.0892	2.1596	3.0264	2.4992	3.0555		1.7493	2.4969	3.0719	2.5210
H8	2.1401	1.0892	2.1596	3.0264	3.0555	2.4992	1.7493		2.4969	2.5210	3.0719
H9	3.4589	2.1663	1.0884	5.0485	3.7821	3.7821	2.4969	2.4969		1.7584	1.7584
H10	2.7761	2.1754	1.0896	4.6030	3.1501	2.6099	3.0719	2.5210	1.7584		1.7615
H11	2.7761	2.1754	1.0896	4.6030	2.6099	3.1501	2.5210	3.0719	1.7584	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.068	C1	C2	H7	109.281
C1	C2	H8	109.281	C2	C1	Br4	111.934
C2	C1	H5	111.770	C2	C1	H6	111.770
C2	C3	H9	110.722	C2	C3	H10	111.378
C2	C3	H11	111.378	C3	C2	H7	110.138
C3	C2	H8	110.138	Br4	C1	H5	106.010
Br4	C1	H6	106.010	H5	C1	H6	109.017
H7	C2	H8	106.834	H9	C3	H10	107.667
H9	C3	H11	107.667	H10	C3	H11	107.859

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

using model chemistry: CID/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: CID/6-311G*

States and conformations

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