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	hartrees
Energy at 0K	-2661.145542
Energy at 298.15K	-2661.155916
HF Energy	-2660.972699
Nuclear repulsion energy	233.915140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3161	2.23
2	A'	3412	3033	3.41
3	A'	3390	3013	2.53
4	A'	3376	3001	2.89
5	A'	1741	1548	0.56
6	A'	1717	1526	0.03
7	A'	1699	1510	1.67
8	A'	1622	1442	0.97
9	A'	1553	1381	1.15
10	A'	1421	1263	39.39
11	A'	1229	1092	0.15
12	A'	1167	1037	0.24
13	A'	1011	898	4.55
14	A'	811	721	7.60
15	A'	342	304	0.37
16	A'	228	203	0.94
17	A"	3556	3161	3.96
18	A"	3525	3134	3.06
19	A"	3505	3116	1.36
20	A"	1734	1541	1.93
21	A"	1463	1301	0.01
22	A"	1397	1242	0.14
23	A"	1199	1066	0.02
24	A"	951	846	0.72
25	A"	803	714	2.46
26	A"	236	209	0.01
27	A"	109	97	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.813	0.000
C2	1.554	0.625	0.000
C3	2.290	2.000	0.000
Br4	-0.959	-0.872	0.000
H5	-0.309	1.389	0.895
H6	-0.309	1.389	-0.895
H7	1.852	0.042	0.892
H8	1.852	0.042	-0.892
H9	3.383	1.850	0.000
H10	2.021	2.587	-0.894
H11	2.021	2.587	0.894

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5649	2.5793	1.9385	1.1082	1.1082	2.1957	2.1957	3.5384	2.8344	2.8344
C2	1.5649		1.5597	2.9247	2.2032	2.2032	1.1064	1.1064	2.2017	2.2069	2.2069
C3	2.5793	1.5597		4.3362	2.8157	2.8157	2.1952	2.1952	1.1033	1.1034	1.1034
Br4	1.9385	2.9247	4.3362		2.5169	2.5169	3.0881	3.0881	5.1247	4.6528	4.6528
H5	1.1082	2.2032	2.8157	2.5169		1.7894	2.5469	3.1110	3.8267	3.1727	2.6202
H6	1.1082	2.2032	2.8157	2.5169	1.7894		3.1110	2.5469	3.8267	2.6202	3.1727
H7	2.1957	1.1064	2.1952	3.0881	2.5469	3.1110		1.7836	2.5310	3.1140	2.5509
H8	2.1957	1.1064	2.1952	3.0881	3.1110	2.5469	1.7836		2.5310	2.5509	3.1140
H9	3.5384	2.2017	1.1033	5.1247	3.8267	3.8267	2.5310	2.5310		1.7884	1.7884
H10	2.8344	2.2069	1.1034	4.6528	3.1727	2.6202	3.1140	2.5509	1.7884		1.7886
H11	2.8344	2.2069	1.1034	4.6528	2.6202	3.1727	2.5509	3.1140	1.7884	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.271	C1	C2	H7	109.358
C1	C2	H8	109.358	C2	C1	Br4	112.758
C2	C1	H5	109.835	C2	C1	H6	109.835
C2	C3	H9	110.366	C2	C3	H10	110.763
C2	C3	H11	110.763	C3	C2	H7	109.676
C3	C2	H8	109.676	Br4	C1	H5	108.297
Br4	C1	H6	108.297	H5	C1	H6	107.671
H7	C2	H8	107.419	H9	C3	H10	108.286
H9	C3	H11	108.286	H10	C3	H11	108.290

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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