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	hartrees
Energy at 0K	-2688.203354
Energy at 298.15K	-2688.213932
HF Energy	-2687.603446
Nuclear repulsion energy	236.865125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3023	23.21
2	A'	3168	2976	17.09
3	A'	3139	2948	8.92
4	A'	3118	2929	24.95
5	A'	1552	1458	6.89
6	A'	1539	1445	1.43
7	A'	1532	1439	1.70
8	A'	1459	1370	2.75
9	A'	1410	1324	9.76
10	A'	1302	1223	43.64
11	A'	1155	1085	1.19
12	A'	1083	1017	1.37
13	A'	938	881	8.09
14	A'	695	653	19.12
15	A'	323	303	1.42
16	A'	214	201	1.36
17	A"	3245	3048	9.07
18	A"	3215	3020	30.13
19	A"	3192	2998	0.47
20	A"	1546	1452	9.28
21	A"	1350	1268	0.03
22	A"	1284	1206	0.80
23	A"	1099	1032	2.39
24	A"	885	831	0.02
25	A"	768	722	2.63
26	A"	247	232	0.01
27	A"	157	147	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.826	0.000
C2	1.505	0.675	0.000
C3	2.173	2.046	0.000
Br4	-0.915	-0.896	0.000
H5	-0.351	1.348	0.886
H6	-0.351	1.348	-0.886
H7	1.811	0.104	0.877
H8	1.811	0.104	-0.877
H9	3.257	1.946	0.000
H10	1.891	2.620	-0.882
H11	1.891	2.620	0.882

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5123	2.4924	1.9500	1.0869	1.0869	2.1374	2.1374	3.4447	2.7519	2.7519
C2	1.5123		1.5252	2.8852	2.1642	2.1642	1.0899	1.0899	2.1652	2.1704	2.1704
C3	2.4924	1.5252		4.2654	2.7654	2.7654	2.1607	2.1607	1.0885	1.0896	1.0896
Br4	1.9500	2.8852	4.2654		2.4777	2.4777	3.0334	3.0334	5.0487	4.5844	4.5844
H5	1.0869	2.1642	2.7654	2.4777		1.7721	2.4945	3.0545	3.7639	3.1260	2.5782
H6	1.0869	2.1642	2.7654	2.4777	1.7721		3.0545	2.4945	3.7639	2.5782	3.1260
H7	2.1374	1.0899	2.1607	3.0334	2.4945	3.0545		1.7537	2.5006	3.0705	2.5170
H8	2.1374	1.0899	2.1607	3.0334	3.0545	2.4945	1.7537		2.5006	2.5170	3.0705
H9	3.4447	2.1652	1.0885	5.0487	3.7639	3.7639	2.5006	2.5006		1.7603	1.7603
H10	2.7519	2.1704	1.0896	4.5844	3.1260	2.5782	3.0705	2.5170	1.7603		1.7633
H11	2.7519	2.1704	1.0896	4.5844	2.5782	3.1260	2.5170	3.0705	1.7603	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.276	C1	C2	H7	109.371
C1	C2	H8	109.371	C2	C1	Br4	112.262
C2	C1	H5	111.697	C2	C1	H6	111.697
C2	C3	H9	110.756	C2	C3	H10	111.116
C2	C3	H11	111.116	C3	C2	H7	110.319
C3	C2	H8	110.319	Br4	C1	H5	105.813
Br4	C1	H6	105.813	H5	C1	H6	109.220
H7	C2	H8	107.124	H9	C3	H10	107.840
H9	C3	H11	107.840	H10	C3	H11	108.031

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

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

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