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	hartrees
Energy at 0K	-2689.590283
Energy at 298.15K	-2689.600748
HF Energy	-2689.590283
Nuclear repulsion energy	234.238681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3022	28.93
2	A'	3142	3006	13.69
3	A'	3084	2950	11.37
4	A'	3064	2931	26.33
5	A'	1553	1486	11.83
6	A'	1541	1474	2.76
7	A'	1522	1456	3.43
8	A'	1463	1399	8.78
9	A'	1399	1338	4.77
10	A'	1285	1229	35.29
11	A'	1157	1107	2.59
12	A'	1076	1029	3.73
13	A'	936	896	13.24
14	A'	648	620	28.01
15	A'	313	299	2.85
16	A'	216	207	2.05
17	A"	3223	3083	11.45
18	A"	3153	3017	39.64
19	A"	3125	2990	0.15
20	A"	1545	1478	11.94
21	A"	1350	1292	0.01
22	A"	1275	1219	0.08
23	A"	1078	1031	2.64
24	A"	880	841	0.11
25	A"	772	739	7.55
26	A"	237	226	0.05
27	A"	123	117	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.000
C2	1.500	0.676	0.000
C3	2.239	2.017	0.000
Br4	-0.931	-0.898	0.000
H5	-0.359	1.386	0.895
H6	-0.359	1.386	-0.895
H7	1.785	0.086	0.879
H8	1.785	0.086	-0.879
H9	3.322	1.861	0.000
H10	1.987	2.610	-0.886
H11	1.987	2.610	0.886

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5137	2.5126	2.0035	1.0904	1.0904	2.1410	2.1410	3.4654	2.7820	2.7820
C2	1.5137		1.5309	2.8961	2.1824	2.1824	1.0963	1.0963	2.1739	2.1829	2.1829
C3	2.5126	1.5309		4.3061	2.8193	2.8193	2.1695	2.1695	1.0947	1.0960	1.0960
Br4	2.0035	2.8961	4.3061		2.5184	2.5184	3.0196	3.0196	5.0701	4.6483	4.6483
H5	1.0904	2.1824	2.8193	2.5184		1.7890	2.5077	3.0715	3.8186	3.1897	2.6464
H6	1.0904	2.1824	2.8193	2.5184	1.7890		3.0715	2.5077	3.8186	2.6464	3.1897
H7	2.1410	1.0963	2.1695	3.0196	2.5077	3.0715		1.7583	2.5078	3.0871	2.5326
H8	2.1410	1.0963	2.1695	3.0196	3.0715	2.5077	1.7583		2.5078	2.5326	3.0871
H9	3.4654	2.1739	1.0947	5.0701	3.8186	3.8186	2.5078	2.5078		1.7693	1.7693
H10	2.7820	2.1829	1.0960	4.6483	3.1897	2.6464	3.0871	2.5326	1.7693		1.7721
H11	2.7820	2.1829	1.0960	4.6483	2.6464	3.1897	2.5326	3.0871	1.7693	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.227	C1	C2	H7	109.189
C1	C2	H8	109.189	C2	C1	Br4	110.077
C2	C1	H5	112.865	C2	C1	H6	112.865
C2	C3	H9	110.687	C2	C3	H10	111.322
C2	C3	H11	111.322	C3	C2	H7	110.242
C3	C2	H8	110.242	Br4	C1	H5	105.111
Br4	C1	H6	105.111	H5	C1	H6	110.241
H7	C2	H8	106.635	H9	C3	H10	107.734
H9	C3	H11	107.734	H10	C3	H11	107.882

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

using model chemistry: HSEh1PBE/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	-0.546
2	C	-0.288
3	C	-0.491
4	Br	-0.010
5	H	0.226
6	H	0.226
7	H	0.186
8	H	0.186
9	H	0.177
10	H	0.167
11	H	0.167

	x	y	z	Total
	1.434	2.053	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	6.868	2.031	0.000
y	2.031	7.765	0.000
z	0.000	0.000	4.954

<r²>	209.019
(<r²>)^1/2	14.457

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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