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	hartrees
Energy at 0K	-2692.733585
Energy at 298.15K	-2692.743856
HF Energy	-2692.733585
Nuclear repulsion energy	232.349766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3020	3011	37.45
2	A'	3014	3005	9.53
3	A'	2970	2961	12.11
4	A'	2957	2948	24.40
5	A'	1477	1472	5.46
6	A'	1461	1457	1.21
7	A'	1449	1444	1.07
8	A'	1379	1374	1.32
9	A'	1318	1314	2.12
10	A'	1211	1207	44.28
11	A'	1076	1073	1.37
12	A'	982	979	2.54
13	A'	872	869	9.80
14	A'	607	605	27.84
15	A'	291	290	2.26
16	A'	203	202	1.63
17	A"	3071	3062	11.78
18	A"	3016	3007	40.09
19	A"	2991	2982	0.02
20	A"	1465	1460	6.81
21	A"	1284	1281	0.04
22	A"	1208	1204	0.35
23	A"	1022	1019	1.71
24	A"	835	832	0.00
25	A"	732	730	3.82
26	A"	226	225	0.03
27	A"	109	108	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.857	0.000
C2	1.519	0.717	0.000
C3	2.208	2.098	0.000
Br4	-0.927	-0.926	0.000
H5	-0.376	1.362	0.893
H6	-0.376	1.362	-0.893
H7	1.832	0.143	0.881
H8	1.832	0.143	-0.881
H9	3.299	1.982	0.000
H10	1.935	2.684	-0.887
H11	1.935	2.684	0.887

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5251	2.5330	2.0096	1.0922	1.0922	2.1550	2.1550	3.4849	2.8052	2.8052
C2	1.5251		1.5439	2.9460	2.1914	2.1914	1.0973	1.0973	2.1836	2.1979	2.1979
C3	2.5330	1.5439		4.3558	2.8313	2.8313	2.1777	2.1777	1.0966	1.0977	1.0977
Br4	2.0096	2.9460	4.3558		2.5167	2.5167	3.0870	3.0870	5.1291	4.6914	4.6914
H5	1.0922	2.1914	2.8313	2.5167		1.7857	2.5224	3.0835	3.8318	3.2027	2.6625
H6	1.0922	2.1914	2.8313	2.5167	1.7857		3.0835	2.5224	3.8318	2.6625	3.2027
H7	2.1550	1.0973	2.1777	3.0870	2.5224	3.0835		1.7617	2.5117	3.0978	2.5438
H8	2.1550	1.0973	2.1777	3.0870	3.0835	2.5224	1.7617		2.5117	2.5438	3.0978
H9	3.4849	2.1836	1.0966	5.1291	3.8318	3.8318	2.5117	2.5117		1.7718	1.7718
H10	2.8052	2.1979	1.0977	4.6914	3.2027	2.6625	3.0978	2.5438	1.7718		1.7743
H11	2.8052	2.1979	1.0977	4.6914	2.6625	3.2027	2.5438	3.0978	1.7718	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.241	C1	C2	H7	109.437
C1	C2	H8	109.437	C2	C1	Br4	112.183
C2	C1	H5	112.654	C2	C1	H6	112.654
C2	C3	H9	110.425	C2	C3	H10	111.498
C2	C3	H11	111.498	C3	C2	H7	109.920
C3	C2	H8	109.920	Br4	C1	H5	104.544
Br4	C1	H6	104.544	H5	C1	H6	109.664
H7	C2	H8	106.782	H9	C3	H10	107.702
H9	C3	H11	107.702	H10	C3	H11	107.846

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

using model chemistry: BLYP/cc-pVTZ

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	-0.142
2	C	-0.123
3	C	-0.281
4	Br	-0.153
5	H	0.115
6	H	0.115
7	H	0.097
8	H	0.097
9	H	0.098
10	H	0.089
11	H	0.089

	x	y	z	Total
	1.363	1.886	0.000	2.327
CHELPG
AIM
ESP

	x	y	z
x	9.442	2.242	0.000
y	2.242	9.867	0.000
z	0.000	0.000	6.915

<r²>	213.651
(<r²>)^1/2	14.617

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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