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	hartrees
Energy at 0K	-2690.258837
Energy at 298.15K	-2690.269223
HF Energy	-2690.258837
Nuclear repulsion energy	234.443178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2999	29.27
2	A'	3103	2982	15.53
3	A'	3060	2940	11.21
4	A'	3043	2924	23.48
5	A'	1523	1463	4.24
6	A'	1507	1448	1.02
7	A'	1498	1439	1.27
8	A'	1427	1371	0.99
9	A'	1370	1316	4.09
10	A'	1254	1205	48.60
11	A'	1117	1073	1.57
12	A'	1036	995	1.74
13	A'	905	870	8.92
14	A'	643	618	26.40
15	A'	305	293	2.31
16	A'	211	203	1.61
17	A"	3171	3047	12.26
18	A"	3117	2994	39.06
19	A"	3093	2972	0.03
20	A"	1513	1454	6.87
21	A"	1322	1270	0.01
22	A"	1246	1197	0.23
23	A"	1057	1016	1.89
24	A"	855	821	0.02
25	A"	749	720	4.08
26	A"	238	229	0.03
27	A"	116	111	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.852	0.000
C2	1.511	0.680	0.000
C3	2.229	2.037	0.000
Br4	-0.931	-0.900	0.000
H5	-0.362	1.367	0.891
H6	-0.362	1.367	-0.891
H7	1.806	0.097	0.878
H8	1.806	0.097	-0.878
H9	3.314	1.898	0.000
H10	1.970	2.628	-0.885
H11	1.970	2.628	0.885

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5207	2.5245	1.9833	1.0905	1.0905	2.1457	2.1457	3.4755	2.7959	2.7959
C2	1.5207		1.5345	2.9086	2.1843	2.1843	1.0953	1.0953	2.1757	2.1876	2.1876
C3	2.5245	1.5345		4.3136	2.8204	2.8204	2.1712	2.1712	1.0942	1.0955	1.0955
Br4	1.9833	2.9086	4.3136		2.5006	2.5006	3.0424	3.0424	5.0841	4.6518	4.6518
H5	1.0905	2.1843	2.8204	2.5006		1.7811	2.5126	3.0728	3.8196	3.1903	2.6506
H6	1.0905	2.1843	2.8204	2.5006	1.7811		3.0728	2.5126	3.8196	2.6506	3.1903
H7	2.1457	1.0953	2.1712	3.0424	2.5126	3.0728		1.7569	2.5080	3.0892	2.5365
H8	2.1457	1.0953	2.1712	3.0424	3.0728	2.5126	1.7569		2.5080	2.5365	3.0892
H9	3.4755	2.1757	1.0942	5.0841	3.8196	3.8196	2.5080	2.5080		1.7677	1.7677
H10	2.7959	2.1876	1.0955	4.6518	3.1903	2.6506	3.0892	2.5365	1.7677		1.7700
H11	2.7959	2.1876	1.0955	4.6518	2.6506	3.1903	2.5365	3.0892	1.7677	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.439	C1	C2	H7	109.130
C1	C2	H8	109.130	C2	C1	Br4	111.535
C2	C1	H5	112.506	C2	C1	H6	112.506
C2	C3	H9	110.602	C2	C3	H10	111.472
C2	C3	H11	111.472	C3	C2	H7	110.185
C3	C2	H8	110.185	Br4	C1	H5	105.147
Br4	C1	H6	105.147	H5	C1	H6	109.498
H7	C2	H8	106.644	H9	C3	H10	107.670
H9	C3	H11	107.670	H10	C3	H11	107.781

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

using model chemistry: B3LYP/6-31G**

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	-0.198
2	C	-0.175
3	C	-0.329
4	Br	-0.165
5	H	0.146
6	H	0.146
7	H	0.120
8	H	0.120
9	H	0.116
10	H	0.110
11	H	0.110

	x	y	z	Total
	1.326	1.853	0.000	2.279
CHELPG
AIM
ESP

	x	y	z
x	7.895	1.804	0.000
y	1.804	8.246	0.000
z	0.000	0.000	6.012

<r²>	209.337
(<r²>)^1/2	14.468

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

using model chemistry: B3LYP/6-31G**

States and conformations

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