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	hartrees
Energy at 0K	-34.524339
Energy at 298.15K	-34.534679
HF Energy	-34.524339
Nuclear repulsion energy	67.671603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	2998	56.13
2	A'	3059	2981	23.69
3	A'	3015	2939	15.21
4	A'	2984	2908	42.20
5	A'	1532	1493	10.03
6	A'	1519	1480	2.24
7	A'	1492	1454	2.35
8	A'	1431	1394	5.05
9	A'	1364	1329	5.58
10	A'	1256	1224	54.05
11	A'	1118	1089	3.01
12	A'	1029	1003	3.76
13	A'	901	878	12.06
14	A'	615	600	36.30
15	A'	293	286	3.45
16	A'	202	197	2.28
17	A"	3146	3066	29.78
18	A"	3079	3001	62.53
19	A"	3053	2975	1.75
20	A"	1520	1481	10.14
21	A"	1316	1283	0.07
22	A"	1241	1210	0.66
23	A"	1053	1026	4.34
24	A"	863	841	0.07
25	A"	757	737	6.25
26	A"	222	216	0.06
27	A"	106	103	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.882	0.000
C2	1.530	0.726	0.000
C3	2.228	2.115	0.000
Br4	-0.934	-0.937	0.000
H5	-0.377	1.379	0.897
H6	-0.377	1.379	-0.897
H7	1.838	0.150	0.882
H8	1.838	0.150	-0.882
H9	3.319	1.992	0.000
H10	1.957	2.701	-0.889
H11	1.957	2.701	0.889

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5375	2.5469	2.0446	1.0930	1.0930	2.1664	2.1664	3.4998	2.8159	2.8159
C2	1.5375		1.5551	2.9724	2.2063	2.2063	1.0977	1.0977	2.1920	2.2079	2.2079
C3	2.5469	1.5551		4.3950	2.8526	2.8526	2.1887	2.1887	1.0978	1.0989	1.0989
Br4	2.0446	2.9724	4.3950		2.5450	2.5450	3.1062	3.1062	5.1641	4.7311	4.7311
H5	1.0930	2.2063	2.8526	2.5450		1.7949	2.5334	3.0961	3.8530	3.2231	2.6827
H6	1.0930	2.2063	2.8526	2.5450	1.7949		3.0961	2.5334	3.8530	2.6827	3.2231
H7	2.1664	1.0977	2.1887	3.1062	2.5334	3.0961		1.7648	2.5222	3.1077	2.5535
H8	2.1664	1.0977	2.1887	3.1062	3.0961	2.5334	1.7648		2.5222	2.5535	3.1077
H9	3.4998	2.1920	1.0978	5.1641	3.8530	3.8530	2.5222	2.5222		1.7748	1.7748
H10	2.8159	2.2079	1.0989	4.7311	3.2231	2.6827	3.1077	2.5535	1.7748		1.7779
H11	2.8159	2.2079	1.0989	4.7311	2.6827	3.2231	2.5535	3.1077	1.7748	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.878	C1	C2	H7	109.454
C1	C2	H8	109.454	C2	C1	Br4	111.367
C2	C1	H5	112.927	C2	C1	H6	112.927
C2	C3	H9	110.248	C2	C3	H10	111.434
C2	C3	H11	111.434	C3	C2	H7	109.988
C3	C2	H8	109.988	Br4	C1	H5	104.273
Br4	C1	H6	104.273	H5	C1	H6	110.393
H7	C2	H8	106.996	H9	C3	H10	107.793
H9	C3	H11	107.793	H10	C3	H11	107.987

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

using model chemistry: B3LYP/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	-0.541
2	C	-0.155
3	C	-0.476
4	Br	0.020
5	H	0.193
6	H	0.193
7	H	0.155
8	H	0.155
9	H	0.162
10	H	0.147
11	H	0.147

	x	y	z	Total
	1.482	2.178	0.000	2.634
CHELPG
AIM
ESP

	x	y	z
x	7.877	2.478	0.000
y	2.478	8.992	0.000
z	0.000	0.000	5.410

<r²>	139.581
(<r²>)^1/2	11.814

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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