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	hartrees
Energy at 0K	-2690.313192
Energy at 298.15K	-2690.323578
HF Energy	-2690.313192
Nuclear repulsion energy	236.776349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3002	30.50
2	A'	3081	2973	18.24
3	A'	3050	2943	10.22
4	A'	3032	2926	26.63
5	A'	1520	1466	3.13
6	A'	1503	1450	0.57
7	A'	1492	1439	1.01
8	A'	1417	1367	0.66
9	A'	1359	1311	1.60
10	A'	1248	1204	41.22
11	A'	1111	1072	1.10
12	A'	1033	997	1.02
13	A'	899	867	8.50
14	A'	655	633	22.40
15	A'	306	295	1.56
16	A'	206	199	1.41
17	A"	3144	3034	16.35
18	A"	3107	2999	36.06
19	A"	3082	2974	0.00
20	A"	1511	1458	5.86
21	A"	1319	1273	0.08
22	A"	1243	1199	0.30
23	A"	1056	1019	1.55
24	A"	850	820	0.02
25	A"	739	713	3.29
26	A"	235	227	0.02
27	A"	119	115	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.835	0.000
C2	1.508	0.633	0.000
C3	2.247	1.980	0.000
Br4	-0.935	-0.870	0.000
H5	-0.348	1.359	0.891
H6	-0.348	1.359	-0.891
H7	1.791	0.046	0.880
H8	1.791	0.046	-0.880
H9	3.330	1.822	0.000
H10	1.994	2.573	-0.886
H11	1.994	2.573	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5217	2.5216	1.9453	1.0906	1.0906	2.1462	2.1462	3.4730	2.7894	2.7894
C2	1.5217		1.5360	2.8689	2.1837	2.1837	1.0949	1.0949	2.1755	2.1872	2.1872
C3	2.5216	1.5360		4.2720	2.8134	2.8134	2.1727	2.1727	1.0942	1.0955	1.0955
Br4	1.9453	2.8689	4.2720		2.4716	2.4716	3.0081	3.0081	5.0439	4.6068	4.6068
H5	1.0906	2.1837	2.8134	2.4716		1.7817	2.5107	3.0722	3.8129	3.1809	2.6386
H6	1.0906	2.1837	2.8134	2.4716	1.7817		3.0722	2.5107	3.8129	2.6386	3.1809
H7	2.1462	1.0949	2.1727	3.0081	2.5107	3.0722		1.7596	2.5091	3.0892	2.5350
H8	2.1462	1.0949	2.1727	3.0081	3.0722	2.5107	1.7596		2.5091	2.5350	3.0892
H9	3.4730	2.1755	1.0942	5.0439	3.8129	3.8129	2.5091	2.5091		1.7696	1.7696
H10	2.7894	2.1872	1.0955	4.6068	3.1809	2.6386	3.0892	2.5350	1.7696		1.7714
H11	2.7894	2.1872	1.0955	4.6068	2.6386	3.1809	2.5350	3.0892	1.7696	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.107	C1	C2	H7	109.126
C1	C2	H8	109.126	C2	C1	Br4	111.093
C2	C1	H5	112.371	C2	C1	H6	112.371
C2	C3	H9	110.477	C2	C3	H10	111.333
C2	C3	H11	111.333	C3	C2	H7	110.218
C3	C2	H8	110.218	Br4	C1	H5	105.515
Br4	C1	H6	105.515	H5	C1	H6	109.538
H7	C2	H8	106.943	H9	C3	H10	107.826
H9	C3	H11	107.826	H10	C3	H11	107.895

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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