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	hartrees
Energy at 0K	-2661.144116
Energy at 298.15K	-2661.154489
HF Energy	-2660.972660
Nuclear repulsion energy	233.887467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3100	2.24
2	A'	3411	2974	3.41
3	A'	3389	2955	2.53
4	A'	3375	2943	2.89
5	A'	1741	1518	0.56
6	A'	1717	1497	0.03
7	A'	1699	1481	1.67
8	A'	1622	1414	0.97
9	A'	1553	1354	1.14
10	A'	1421	1239	39.46
11	A'	1228	1071	0.15
12	A'	1166	1017	0.24
13	A'	1010	881	4.55
14	A'	811	707	7.61
15	A'	342	298	0.37
16	A'	228	199	0.94
17	A"	3556	3100	3.98
18	A"	3525	3073	3.07
19	A"	3505	3056	1.36
20	A"	1734	1512	1.93
21	A"	1463	1275	0.01
22	A"	1396	1218	0.14
23	A"	1199	1045	0.02
24	A"	951	829	0.72
25	A"	803	700	2.46
26	A"	235	205	0.01
27	A"	109	95	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.813	0.000
C2	1.554	0.625	0.000
C3	2.291	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	1.853	0.042	0.892
H8	1.853	0.042	-0.892
H9	3.384	1.850	0.000
H10	2.022	2.587	-0.894
H11	2.022	2.587	0.894

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5652	2.5797	1.9387	1.1083	1.1083	2.1960	2.1960	3.5389	2.8348	2.8348
C2	1.5652		1.5601	2.9250	2.2036	2.2036	1.1065	1.1065	2.2020	2.2072	2.2072
C3	2.5797	1.5601		4.3368	2.8162	2.8162	2.1956	2.1956	1.1033	1.1035	1.1035
Br4	1.9387	2.9250	4.3368		2.5171	2.5171	3.0884	3.0884	5.1253	4.6533	4.6533
H5	1.1083	2.2036	2.8162	2.5171		1.7897	2.5472	3.1114	3.8273	3.1731	2.6206
H6	1.1083	2.2036	2.8162	2.5171	1.7897		3.1114	2.5472	3.8273	2.6206	3.1731
H7	2.1960	1.1065	2.1956	3.0884	2.5472	3.1114		1.7839	2.5314	3.1144	2.5512
H8	2.1960	1.1065	2.1956	3.0884	3.1114	2.5472	1.7839		2.5314	2.5512	3.1144
H9	3.5389	2.2020	1.1033	5.1253	3.8273	3.8273	2.5314	2.5314		1.7886	1.7886
H10	2.8348	2.2072	1.1035	4.6533	3.1731	2.6206	3.1144	2.5512	1.7886		1.7888
H11	2.8348	2.2072	1.1035	4.6533	2.6206	3.1731	2.5512	3.1144	1.7886	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.264	C1	C2	H7	109.357
C1	C2	H8	109.357	C2	C1	Br4	112.750
C2	C1	H5	109.837	C2	C1	H6	109.837
C2	C3	H9	110.361	C2	C3	H10	110.759
C2	C3	H11	110.759	C3	C2	H7	109.676
C3	C2	H8	109.676	Br4	C1	H5	108.295
Br4	C1	H6	108.295	H5	C1	H6	107.681
H7	C2	H8	107.428	H9	C3	H10	108.291
H9	C3	H11	108.291	H10	C3	H11	108.295

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

using model chemistry: MP2/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/STO-3G

States and conformations

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