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	hartrees
Energy at 0K	-2690.428516
Energy at 298.15K	-2690.438925
HF Energy	-2690.428516
Nuclear repulsion energy	236.235872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3002	26.50
2	A'	3083	2975	16.79
3	A'	3047	2940	10.64
4	A'	3034	2927	21.45
5	A'	1509	1456	3.85
6	A'	1492	1440	0.59
7	A'	1482	1430	1.25
8	A'	1413	1363	0.91
9	A'	1363	1315	1.80
10	A'	1254	1210	40.17
11	A'	1112	1073	1.15
12	A'	1035	999	1.12
13	A'	903	871	7.68
14	A'	658	635	22.03
15	A'	310	299	1.53
16	A'	213	206	1.25
17	A"	3143	3033	13.68
18	A"	3104	2995	32.62
19	A"	3078	2970	0.20
20	A"	1499	1446	6.18
21	A"	1318	1272	0.04
22	A"	1242	1198	0.23
23	A"	1060	1023	1.55
24	A"	857	827	0.01
25	A"	746	720	3.43
26	A"	237	229	0.02
27	A"	118	114	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.833	0.000
C2	1.510	0.647	0.000
C3	2.244	1.993	0.000
Br4	-0.936	-0.877	0.000
H5	-0.345	1.366	0.887
H6	-0.345	1.366	-0.887
H7	1.799	0.059	0.878
H8	1.799	0.059	-0.878
H9	3.328	1.842	0.000
H10	1.990	2.587	-0.885
H11	1.990	2.587	0.885

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5217	2.5266	1.9492	1.0910	1.0910	2.1464	2.1464	3.4775	2.7969	2.7969
C2	1.5217		1.5336	2.8818	2.1785	2.1785	1.0952	1.0952	2.1755	2.1860	2.1860
C3	2.5266	1.5336		4.2839	2.8077	2.8077	2.1701	2.1701	1.0939	1.0954	1.0954
Br4	1.9492	2.8818	4.2839		2.4839	2.4839	3.0212	3.0212	5.0569	4.6203	4.6203
H5	1.0910	2.1785	2.8077	2.4839		1.7737	2.5115	3.0694	3.8080	3.1752	2.6351
H6	1.0910	2.1785	2.8077	2.4839	1.7737		3.0694	2.5115	3.8080	2.6351	3.1752
H7	2.1464	1.0952	2.1701	3.0212	2.5115	3.0694		1.7556	2.5073	3.0877	2.5353
H8	2.1464	1.0952	2.1701	3.0212	3.0694	2.5115	1.7556		2.5073	2.5353	3.0877
H9	3.4775	2.1755	1.0939	5.0569	3.8080	3.8080	2.5073	2.5073		1.7679	1.7679
H10	2.7969	2.1860	1.0954	4.6203	3.1752	2.6351	3.0877	2.5353	1.7679		1.7693
H11	2.7969	2.1860	1.0954	4.6203	2.6351	3.1752	2.5353	3.0877	1.7679	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.575	C1	C2	H7	109.127
C1	C2	H8	109.127	C2	C1	Br4	111.665
C2	C1	H5	111.932	C2	C1	H6	111.932
C2	C3	H9	110.670	C2	C3	H10	111.418
C2	C3	H11	111.418	C3	C2	H7	110.164
C3	C2	H8	110.164	Br4	C1	H5	106.111
Br4	C1	H6	106.111	H5	C1	H6	108.750
H7	C2	H8	106.547	H9	C3	H10	107.716
H9	C3	H11	107.716	H10	C3	H11	107.732

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.305
2	C	-0.138
3	C	-0.397
4	Br	-0.056
5	H	0.146
6	H	0.146
7	H	0.119
8	H	0.119
9	H	0.124
10	H	0.121
11	H	0.121

	x	y	z	Total
	1.305	1.746	0.000	2.180
CHELPG
AIM
ESP

	x	y	z
x	8.580	1.721	0.000
y	1.721	8.689	0.000
z	0.000	0.000	6.636

<r²>	206.666
(<r²>)^1/2	14.376

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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