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	hartrees
Energy at 0K	-2690.740813
Energy at 298.15K	-2690.751273
HF Energy	-2690.084764
Nuclear repulsion energy	235.345711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3125	3030
2	A'	3088	2994
3	A'	3059	2966
4	A'	3038	2946
5	A'	1520	1474
6	A'	1503	1458
7	A'	1493	1448
8	A'	1426	1383
9	A'	1385	1343
10	A'	1274	1236
11	A'	1126	1092
12	A'	1060	1028
13	A'	915	887
14	A'	672	652
15	A'	312	302
16	A'	216	210
17	A"	3155	3059
18	A"	3120	3025
19	A"	3098	3004
20	A"	1510	1464
21	A"	1332	1292
22	A"	1257	1219
23	A"	1073	1040
24	A"	866	840
25	A"	753	730
26	A"	239	232
27	A"	118	114

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.837	0.000
C2	1.515	0.660	0.000
C3	2.227	2.022	0.000
Br4	-0.932	-0.889	0.000
H5	-0.341	1.370	0.893
H6	-0.341	1.370	-0.893
H7	1.810	0.079	0.883
H8	1.810	0.079	-0.883
H9	3.316	1.891	0.000
H10	1.955	2.607	-0.888
H11	1.955	2.607	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5257	2.5223	1.9615	1.0942	1.0942	2.1522	2.1522	3.4790	2.7826	2.7826
C2	1.5257		1.5359	2.8966	2.1788	2.1788	1.0976	1.0976	2.1805	2.1842	2.1842
C3	2.5223	1.5359		4.2953	2.7956	2.7956	2.1741	2.1741	1.0965	1.0979	1.0979
Br4	1.9615	2.8966	4.2953		2.4999	2.4999	3.0393	3.0393	5.0764	4.6199	4.6199
H5	1.0942	2.1788	2.7956	2.4999		1.7852	2.5092	3.0739	3.7999	3.1579	2.6079
H6	1.0942	2.1788	2.7956	2.4999	1.7852		3.0739	2.5092	3.7999	2.6079	3.1579
H7	2.1522	1.0976	2.1741	3.0393	2.5092	3.0739		1.7660	2.5156	3.0900	2.5319
H8	2.1522	1.0976	2.1741	3.0393	3.0739	2.5092	1.7660		2.5156	2.5319	3.0900
H9	3.4790	2.1805	1.0965	5.0764	3.7999	3.7999	2.5156	2.5156		1.7756	1.7756
H10	2.7826	2.1842	1.0979	4.6199	3.1579	2.6079	3.0900	2.5319	1.7756		1.7764
H11	2.7826	2.1842	1.0979	4.6199	2.6079	3.1579	2.5319	3.0900	1.7756	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.946	C1	C2	H7	109.162
C1	C2	H8	109.162	C2	C1	Br4	111.722
C2	C1	H5	111.469	C2	C1	H6	111.469
C2	C3	H9	110.751	C2	C3	H10	110.962
C2	C3	H11	110.962	C3	C2	H7	110.179
C3	C2	H8	110.179	Br4	C1	H5	106.297
Br4	C1	H6	106.297	H5	C1	H6	109.323
H7	C2	H8	107.124	H9	C3	H10	108.022
H9	C3	H11	108.022	H10	C3	H11	107.999

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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