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	hartrees
Energy at 0K	-2679.705252
Energy at 298.15K	-2679.715698
HF Energy	-2679.705252
Nuclear repulsion energy	232.684359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3012	34.37
2	A'	3117	3008	7.70
3	A'	3074	2966	7.22
4	A'	3050	2943	19.65
5	A'	1571	1516	8.57
6	A'	1556	1502	2.85
7	A'	1532	1478	3.40
8	A'	1463	1412	7.69
9	A'	1386	1338	4.15
10	A'	1292	1247	39.56
11	A'	1130	1091	5.19
12	A'	1013	977	4.26
13	A'	909	877	10.87
14	A'	662	639	23.15
15	A'	309	298	1.89
16	A'	212	205	1.55
17	A"	3184	3073	13.96
18	A"	3124	3015	30.06
19	A"	3099	2990	1.77
20	A"	1566	1511	9.98
21	A"	1362	1315	0.01
22	A"	1280	1235	0.05
23	A"	1089	1051	2.52
24	A"	876	846	0.07
25	A"	767	740	7.51
26	A"	242	233	0.06
27	A"	114	110	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.862	0.000
C2	1.518	0.705	0.000
C3	2.199	2.093	0.000
Br4	-0.925	-0.923	0.000
H5	-0.355	1.376	0.893
H6	-0.355	1.376	-0.893
H7	1.825	0.136	0.884
H8	1.825	0.136	-0.884
H9	3.289	1.985	0.000
H10	1.912	2.667	-0.888
H11	1.912	2.667	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5266	2.5203	2.0106	1.0899	1.0899	2.1539	2.1539	3.4754	2.7754	2.7754
C2	1.5266		1.5465	2.9355	2.1817	2.1817	1.0950	1.0950	2.1851	2.1899	2.1899
C3	2.5203	1.5465		4.3423	2.7998	2.7998	2.1802	2.1802	1.0952	1.0959	1.0959
Br4	2.0106	2.9355	4.3423		2.5312	2.5312	3.0760	3.0760	5.1197	4.6611	4.6611
H5	1.0899	2.1817	2.7998	2.5312		1.7863	2.5084	3.0741	3.8015	3.1596	2.6095
H6	1.0899	2.1817	2.7998	2.5312	1.7863		3.0741	2.5084	3.8015	2.6095	3.1596
H7	2.1539	1.0950	2.1802	3.0760	2.5084	3.0741		1.7682	2.5190	3.0914	2.5329
H8	2.1539	1.0950	2.1802	3.0760	3.0741	2.5084	1.7682		2.5190	2.5329	3.0914
H9	3.4754	2.1851	1.0952	5.1197	3.8015	3.8015	2.5190	2.5190		1.7749	1.7749
H10	2.7754	2.1899	1.0959	4.6611	3.1596	2.6095	3.0914	2.5329	1.7749		1.7767
H11	2.7754	2.1899	1.0959	4.6611	2.6095	3.1596	2.5329	3.0914	1.7749	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.188	C1	C2	H7	109.389
C1	C2	H8	109.389	C2	C1	Br4	111.447
C2	C1	H5	111.907	C2	C1	H6	111.907
C2	C3	H9	110.453	C2	C3	H10	110.789
C2	C3	H11	110.789	C3	C2	H7	110.074
C3	C2	H8	110.074	Br4	C1	H5	105.575
Br4	C1	H6	105.575	H5	C1	H6	110.064
H7	C2	H8	107.682	H9	C3	H10	108.203
H9	C3	H11	108.203	H10	C3	H11	108.312

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

using model chemistry: B3LYP/3-21G

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	-0.575
2	C	-0.380
3	C	-0.555
4	Br	0.015
5	H	0.244
6	H	0.244
7	H	0.211
8	H	0.211
9	H	0.200
10	H	0.192
11	H	0.192

	x	y	z	Total
	1.226	1.804	0.000	2.181
CHELPG
AIM
ESP

	x	y	z
x	6.553	2.061	0.000
y	2.061	7.545	0.000
z	0.000	0.000	4.683

<r²>	211.926
(<r²>)^1/2	14.558

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

using model chemistry: B3LYP/3-21G

States and conformations

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