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	hartrees
Energy at 0K	-2692.844369
Energy at 298.15K	-2692.854806
HF Energy	-2692.844369
Nuclear repulsion energy	236.199563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2992	34.11
2	A'	3115	2973	20.28
3	A'	3075	2935	11.81
4	A'	3056	2916	27.98
5	A'	1526	1457	9.51
6	A'	1511	1442	1.66
7	A'	1500	1432	2.46
8	A'	1430	1365	3.68
9	A'	1379	1316	9.49
10	A'	1274	1216	40.17
11	A'	1131	1079	2.37
12	A'	1058	1010	1.68
13	A'	919	877	10.86
14	A'	664	634	25.09
15	A'	312	298	1.77
16	A'	213	204	1.49
17	A"	3180	3035	16.03
18	A"	3131	2989	42.39
19	A"	3107	2965	0.04
20	A"	1520	1451	11.18
21	A"	1339	1278	0.00
22	A"	1256	1198	0.50
23	A"	1078	1029	3.31
24	A"	865	826	0.00
25	A"	751	717	5.51
26	A"	239	228	0.06
27	A"	117	112	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.835	0.000
C2	1.504	0.673	0.000
C3	2.204	2.028	0.000
Br4	-0.923	-0.893	0.000
H5	-0.357	1.356	0.886
H6	-0.357	1.356	-0.886
H7	1.806	0.093	0.876
H8	1.806	0.093	-0.876
H9	3.289	1.903	0.000
H10	1.941	2.617	-0.883
H11	1.941	2.617	0.883

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5128	2.5064	1.9589	1.0886	1.0886	2.1397	2.1397	3.4579	2.7791	2.7791
C2	1.5128		1.5250	2.8889	2.1719	2.1719	1.0930	1.0930	2.1674	2.1790	2.1790
C3	2.5064	1.5250		4.2794	2.7924	2.7924	2.1608	2.1608	1.0918	1.0930	1.0930
Br4	1.9589	2.8889	4.2794		2.4828	2.4828	3.0314	3.0314	5.0557	4.6156	4.6156
H5	1.0886	2.1719	2.7924	2.4828		1.7724	2.5048	3.0626	3.7918	3.1624	2.6216
H6	1.0886	2.1719	2.7924	2.4828	1.7724		3.0626	2.5048	3.7918	2.6216	3.1624
H7	2.1397	1.0930	2.1608	3.0314	2.5048	3.0626		1.7523	2.4984	3.0789	2.5272
H8	2.1397	1.0930	2.1608	3.0314	3.0626	2.5048	1.7523		2.4984	2.5272	3.0789
H9	3.4579	2.1674	1.0918	5.0557	3.7918	3.7918	2.4984	2.4984		1.7618	1.7618
H10	2.7791	2.1790	1.0930	4.6156	3.1624	2.6216	3.0789	2.5272	1.7618		1.7650
H11	2.7791	2.1790	1.0930	4.6156	2.6216	3.1624	2.5272	3.0789	1.7618	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.187	C1	C2	H7	109.332
C1	C2	H8	109.332	C2	C1	Br4	111.994
C2	C1	H5	112.181	C2	C1	H6	112.181
C2	C3	H9	110.752	C2	C3	H10	111.610
C2	C3	H11	111.610	C3	C2	H7	110.155
C3	C2	H8	110.155	Br4	C1	H5	105.533
Br4	C1	H6	105.533	H5	C1	H6	108.992
H7	C2	H8	106.564	H9	C3	H10	107.488
H9	C3	H11	107.488	H10	C3	H11	107.689

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

using model chemistry: mPW1PW91/6-311G*

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	-0.533
2	C	-0.444
3	C	-0.661
4	Br	-0.063
5	H	0.267
6	H	0.267
7	H	0.240
8	H	0.240
9	H	0.236
10	H	0.225
11	H	0.225

	x	y	z	Total
	1.341	1.867	0.000	2.298
CHELPG
AIM
ESP

	x	y	z
x	8.028	1.964	0.000
y	1.964	8.500	0.000
z	0.000	0.000	5.862

<r²>	206.882
(<r²>)^1/2	14.383

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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