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	hartrees
Energy at 0K	-2690.843952
Energy at 298.15K	-2690.837385
HF Energy	-2687.574359
Nuclear repulsion energy	236.129944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3102	27.59
2	A'	3274	3085	40.53
3	A'	3230	3044	11.26
4	A'	3202	3017	33.64
5	A'	1653	1557	3.29
6	A'	1638	1543	0.15
7	A'	1635	1541	3.40
8	A'	1565	1475	0.61
9	A'	1510	1423	8.17
10	A'	1381	1301	66.01
11	A'	1208	1138	2.02
12	A'	1108	1044	0.89
13	A'	968	912	5.68
14	A'	695	655	41.16
15	A'	329	310	3.71
16	A'	231	218	1.77
17	A"	3359	3165	13.42
18	A"	3277	3088	52.97
19	A"	3253	3065	6.32
20	A"	1643	1548	6.59
21	A"	1443	1359	0.02
22	A"	1359	1281	0.51
23	A"	1159	1092	1.70
24	A"	927	873	0.01
25	A"	800	753	2.55
26	A"	253	238	0.04
27	A"	121	114	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.843	0.000
C2	1.504	0.660	0.000
C3	2.217	2.011	0.000
Br4	-0.926	-0.887	0.000
H5	-0.350	1.366	0.890
H6	-0.350	1.366	-0.890
H7	1.794	0.077	0.879
H8	1.794	0.077	-0.879
H9	3.302	1.875	0.000
H10	1.953	2.596	-0.885
H11	1.953	2.596	0.885

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5154	2.5060	1.9617	1.0905	1.0905	2.1399	2.1399	3.4594	2.7696	2.7696
C2	1.5154		1.5271	2.8811	2.1748	2.1748	1.0941	1.0941	2.1694	2.1755	2.1755
C3	2.5060	1.5271		4.2750	2.7925	2.7925	2.1660	2.1660	1.0930	1.0937	1.0937
Br4	1.9617	2.8811	4.2750		2.4900	2.4900	3.0172	3.0172	5.0501	4.6045	4.6045
H5	1.0905	2.1748	2.7925	2.4900		1.7804	2.5024	3.0645	3.7929	3.1569	2.6104
H6	1.0905	2.1748	2.7925	2.4900	1.7804		3.0645	2.5024	3.7929	2.6104	3.1569
H7	2.1399	1.0941	2.1660	3.0172	2.5024	3.0645		1.7578	2.5057	3.0798	2.5246
H8	2.1399	1.0941	2.1660	3.0172	3.0645	2.5024	1.7578		2.5057	2.5246	3.0798
H9	3.4594	2.1694	1.0930	5.0501	3.7929	3.7929	2.5057	2.5057		1.7675	1.7675
H10	2.7696	2.1755	1.0937	4.6045	3.1569	2.6104	3.0798	2.5246	1.7675		1.7700
H11	2.7696	2.1755	1.0937	4.6045	2.6104	3.1569	2.5246	3.0798	1.7675	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.158	C1	C2	H7	109.211
C1	C2	H8	109.211	C2	C1	Br4	111.459
C2	C1	H5	112.346	C2	C1	H6	112.346
C2	C3	H9	110.515	C2	C3	H10	111.397
C2	C3	H11	111.397	C3	C2	H7	110.112
C3	C2	H8	110.112	Br4	C1	H5	105.365
Br4	C1	H6	105.365	H5	C1	H6	109.507
H7	C2	H8	106.936	H9	C3	H10	107.728
H9	C3	H11	107.728	H10	C3	H11	107.913

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

using model chemistry: G2

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: G2

States and conformations

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