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	hartrees
Energy at 0K	-33.632711
Energy at 298.15K	-33.643299
HF Energy	-33.632711
Nuclear repulsion energy	68.308042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	2963	44.52
2	A'	3236	2953	52.61
3	A'	3186	2908	15.84
4	A'	3141	2866	48.77
5	A'	1650	1506	7.60
6	A'	1636	1493	2.55
7	A'	1612	1471	3.54
8	A'	1555	1419	3.80
9	A'	1499	1368	8.88
10	A'	1374	1254	78.28
11	A'	1211	1105	3.18
12	A'	1114	1016	2.13
13	A'	968	883	6.98
14	A'	662	604	54.55
15	A'	317	289	5.73
16	A'	223	203	2.40
17	A"	3338	3046	23.73
18	A"	3247	2963	68.82
19	A"	3217	2935	13.96
20	A"	1636	1493	9.31
21	A"	1432	1306	0.15
22	A"	1354	1235	0.81
23	A"	1156	1055	3.68
24	A"	937	855	0.02
25	A"	811	740	3.81
26	A"	239	218	0.06
27	A"	112	103	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.870	0.000
C2	1.522	0.705	0.000
C3	2.222	2.081	0.000
Br4	-0.931	-0.920	0.000
H5	-0.368	1.364	0.886
H6	-0.368	1.364	-0.886
H7	1.824	0.136	0.873
H8	1.824	0.136	-0.873
H9	3.301	1.956	0.000
H10	1.955	2.662	-0.880
H11	1.955	2.662	0.880

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5310	2.5310	2.0182	1.0792	1.0792	2.1517	2.1517	3.4752	2.7942	2.7942
C2	1.5310		1.5441	2.9428	2.1890	2.1890	1.0851	1.0851	2.1749	2.1889	2.1889
C3	2.5310	1.5441		4.3537	2.8304	2.8304	2.1692	2.1692	1.0862	1.0874	1.0874
Br4	2.0182	2.9428	4.3537		2.5138	2.5138	3.0774	3.0774	5.1172	4.6839	4.6839
H5	1.0792	2.1890	2.8304	2.5138		1.7729	2.5130	3.0675	3.8210	3.1942	2.6615
H6	1.0792	2.1890	2.8304	2.5138	1.7729		3.0675	2.5130	3.8210	2.6615	3.1942
H7	2.1517	1.0851	2.1692	3.0774	2.5130	3.0675		1.7455	2.5011	3.0774	2.5298
H8	2.1517	1.0851	2.1692	3.0774	3.0675	2.5130	1.7455		2.5011	2.5298	3.0774
H9	3.4752	2.1749	1.0862	5.1172	3.8210	3.8210	2.5011	2.5011		1.7562	1.7562
H10	2.7942	2.1889	1.0874	4.6839	3.1942	2.6615	3.0774	2.5298	1.7562		1.7593
H11	2.7942	2.1889	1.0874	4.6839	2.6615	3.1942	2.5298	3.0774	1.7562	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.783	C1	C2	H7	109.495
C1	C2	H8	109.495	C2	C1	Br4	111.285
C2	C1	H5	112.849	C2	C1	H6	112.849
C2	C3	H9	110.339	C2	C3	H10	111.381
C2	C3	H11	111.381	C3	C2	H7	109.953
C3	C2	H8	109.953	Br4	C1	H5	104.376
Br4	C1	H6	104.376	H5	C1	H6	110.452
H7	C2	H8	107.086	H9	C3	H10	107.801
H9	C3	H11	107.801	H10	C3	H11	107.987

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

using model chemistry: HF/CEP-121G

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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Number	Element	Mulliken
1	C	-0.522
2	C	-0.166
3	C	-0.457
4	Br	0.019
5	H	0.188
6	H	0.188
7	H	0.151
8	H	0.151
9	H	0.162
10	H	0.143
11	H	0.143

	x	y	z	Total
	1.644	2.424	0.000	2.928
CHELPG
AIM
ESP

	x	y	z
x	7.206	2.356	0.000
y	2.356	8.544	0.000
z	0.000	0.000	5.062

<r²>	137.535
(<r²>)^1/2	11.728

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

using model chemistry: HF/CEP-121G

States and conformations

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