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	hartrees
Energy at 0K	-2689.758732
Energy at 298.15K	-2689.769159
HF Energy	-2689.758732
Nuclear repulsion energy	236.413269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3011	22.83
2	A'	3120	2978	16.10
3	A'	3081	2940	10.38
4	A'	3064	2924	21.80
5	A'	1517	1448	6.04
6	A'	1502	1434	1.23
7	A'	1493	1425	1.77
8	A'	1424	1359	2.07
9	A'	1371	1309	6.55
10	A'	1256	1199	38.92
11	A'	1129	1077	1.73
12	A'	1062	1014	1.48
13	A'	917	876	10.63
14	A'	665	635	23.30
15	A'	312	298	1.81
16	A'	213	203	1.50
17	A"	3191	3046	10.16
18	A"	3146	3003	32.13
19	A"	3121	2979	0.18
20	A"	1509	1440	8.77
21	A"	1323	1263	0.01
22	A"	1246	1189	0.23
23	A"	1064	1015	2.22
24	A"	856	817	0.06
25	A"	749	714	4.93
26	A"	241	230	0.03
27	A"	119	113	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.839	0.000
C2	1.503	0.659	0.000
C3	2.222	2.004	0.000
Br4	-0.928	-0.884	0.000
H5	-0.354	1.362	0.890
H6	-0.354	1.362	-0.890
H7	1.793	0.072	0.878
H8	1.793	0.072	-0.878
H9	3.307	1.865	0.000
H10	1.964	2.596	-0.884
H11	1.964	2.596	0.884

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5139	2.5096	1.9566	1.0912	1.0912	2.1388	2.1388	3.4625	2.7801	2.7801
C2	1.5139		1.5253	2.8794	2.1761	2.1761	1.0953	1.0953	2.1695	2.1787	2.1787
C3	2.5096	1.5253		4.2739	2.8006	2.8006	2.1655	2.1655	1.0936	1.0951	1.0951
Br4	1.9566	2.8794	4.2739		2.4829	2.4829	3.0146	3.0146	5.0486	4.6105	4.6105
H5	1.0912	2.1761	2.8006	2.4829		1.7793	2.5053	3.0660	3.8012	3.1694	2.6264
H6	1.0912	2.1761	2.8006	2.4829	1.7793		3.0660	2.5053	3.8012	2.6264	3.1694
H7	2.1388	1.0953	2.1655	3.0146	2.5053	3.0660		1.7557	2.5052	3.0834	2.5302
H8	2.1388	1.0953	2.1655	3.0146	3.0660	2.5053	1.7557		2.5052	2.5302	3.0834
H9	3.4625	2.1695	1.0936	5.0486	3.8012	3.8012	2.5052	2.5052		1.7666	1.7666
H10	2.7801	2.1787	1.0951	4.6105	3.1694	2.6264	3.0834	2.5302	1.7666		1.7689
H11	2.7801	2.1787	1.0951	4.6105	2.6264	3.1694	2.5302	3.0834	1.7666	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.326	C1	C2	H7	109.058
C1	C2	H8	109.058	C2	C1	Br4	111.493
C2	C1	H5	112.280	C2	C1	H6	112.280
C2	C3	H9	110.794	C2	C3	H10	111.433
C2	C3	H11	111.433	C3	C2	H7	110.367
C3	C2	H8	110.367	Br4	C1	H5	105.566
Br4	C1	H6	105.566	H5	C1	H6	109.230
H7	C2	H8	106.534	H9	C3	H10	107.637
H9	C3	H11	107.637	H10	C3	H11	107.727

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	-0.261
2	C	-0.242
3	C	-0.402
4	Br	-0.152
5	H	0.173
6	H	0.173
7	H	0.149
8	H	0.149
9	H	0.143
10	H	0.135
11	H	0.135

	x	y	z	Total
	1.317	1.818	0.000	2.245
CHELPG
AIM
ESP

	x	y	z
x	7.846	1.716	0.000
y	1.716	8.133	0.000
z	0.000	0.000	6.021

<r²>	205.984
(<r²>)^1/2	14.352

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)