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	hartrees
Energy at 0K	-2688.143490
Energy at 298.15K	-2688.153941
HF Energy	-2687.573309
Nuclear repulsion energy	234.790637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3146	3004
2	A'	3107	2967
3	A'	3073	2934
4	A'	3058	2919
5	A'	1554	1483
6	A'	1540	1470
7	A'	1529	1460
8	A'	1457	1391
9	A'	1402	1338
10	A'	1276	1218
11	A'	1141	1090
12	A'	1072	1023
13	A'	925	883
14	A'	663	633
15	A'	312	298
16	A'	218	208
17	A"	3176	3033
18	A"	3138	2996
19	A"	3114	2973
20	A"	1546	1476
21	A"	1346	1285
22	A"	1274	1216
23	A"	1079	1030
24	A"	873	833
25	A"	756	722
26	A"	244	233
27	A"	121	115

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.851	0.000
C2	1.511	0.671	0.000
C3	2.226	2.027	0.000
Br4	-0.930	-0.895	0.000
H5	-0.355	1.374	0.894
H6	-0.355	1.374	-0.894
H7	1.803	0.085	0.882
H8	1.803	0.085	-0.882
H9	3.315	1.892	0.000
H10	1.960	2.615	-0.889
H11	1.960	2.615	0.889

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5215	2.5175	1.9783	1.0948	1.0948	2.1482	2.1482	3.4741	2.7826	2.7826
C2	1.5215		1.5331	2.9000	2.1850	2.1850	1.0985	1.0985	2.1781	2.1841	2.1841
C3	2.5175	1.5331		4.3010	2.8081	2.8081	2.1747	2.1747	1.0969	1.0983	1.0983
Br4	1.9783	2.9000	4.3010		2.5059	2.5059	3.0341	3.0341	5.0777	4.6327	4.6327
H5	1.0948	2.1850	2.8081	2.5059		1.7875	2.5135	3.0775	3.8120	3.1741	2.6264
H6	1.0948	2.1850	2.8081	2.5059	1.7875		3.0775	2.5135	3.8120	2.6264	3.1741
H7	2.1482	1.0985	2.1747	3.0341	2.5135	3.0775		1.7640	2.5158	3.0922	2.5350
H8	2.1482	1.0985	2.1747	3.0341	3.0775	2.5135	1.7640		2.5158	2.5350	3.0922
H9	3.4741	2.1781	1.0969	5.0777	3.8120	3.8120	2.5158	2.5158		1.7741	1.7741
H10	2.7826	2.1841	1.0983	4.6327	3.1741	2.6264	3.0922	2.5350	1.7741		1.7775
H11	2.7826	2.1841	1.0983	4.6327	2.6264	3.1741	2.5350	3.0922	1.7741	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.014	C1	C2	H7	109.085
C1	C2	H8	109.085	C2	C1	Br4	111.244
C2	C1	H5	112.236	C2	C1	H6	112.236
C2	C3	H9	110.732	C2	C3	H10	111.131
C2	C3	H11	111.131	C3	C2	H7	110.366
C3	C2	H8	110.366	Br4	C1	H5	105.633
Br4	C1	H6	105.633	H5	C1	H6	109.450
H7	C2	H8	106.819	H9	C3	H10	107.837
H9	C3	H11	107.837	H10	C3	H11	108.031

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

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

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