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	hartrees
Energy at 0K	-2679.690308
Energy at 298.15K	-2679.700888
HF Energy	-2679.690308
Nuclear repulsion energy	233.824385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3026	18.94
2	A'	3130	3000	5.24
3	A'	3105	2977	5.79
4	A'	3089	2961	14.81
5	A'	1579	1514	10.49
6	A'	1565	1501	3.67
7	A'	1533	1469	4.87
8	A'	1475	1414	10.75
9	A'	1401	1343	5.47
10	A'	1297	1244	38.74
11	A'	1147	1100	5.43
12	A'	1043	1000	3.79
13	A'	930	892	11.03
14	A'	703	674	22.60
15	A'	323	310	1.45
16	A'	215	206	1.46
17	A"	3191	3060	22.87
18	A"	3169	3038	3.35
19	A"	3156	3026	1.09
20	A"	1573	1508	12.17
21	A"	1368	1312	0.00
22	A"	1286	1232	0.03
23	A"	1095	1050	2.34
24	A"	890	853	0.23
25	A"	779	747	7.59
26	A"	280	268	0.08
27	A"	126	121	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.860	0.000
C2	1.515	0.684	0.000
C3	2.201	2.066	0.000
Br4	-0.924	-0.911	0.000
H5	-0.346	1.380	0.893
H6	-0.346	1.380	-0.893
H7	1.813	0.111	0.884
H8	1.813	0.111	-0.884
H9	3.289	1.956	0.000
H10	1.913	2.639	-0.888
H11	1.913	2.639	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5255	2.5094	1.9972	1.0899	1.0899	2.1515	2.1515	3.4667	2.7593	2.7593
C2	1.5255		1.5426	2.9143	2.1788	2.1788	1.0944	1.0944	2.1828	2.1838	2.1838
C3	2.5094	1.5426		4.3155	2.7846	2.7846	2.1797	2.1797	1.0936	1.0950	1.0950
Br4	1.9972	2.9143	4.3155		2.5256	2.5256	3.0526	3.0526	5.0959	4.6302	4.6302
H5	1.0899	2.1788	2.7846	2.5256		1.7861	2.5043	3.0707	3.7871	3.1401	2.5865
H6	1.0899	2.1788	2.7846	2.5256	1.7861		3.0707	2.5043	3.7871	2.5865	3.1401
H7	2.1515	1.0944	2.1797	3.0526	2.5043	3.0707		1.7679	2.5225	3.0882	2.5296
H8	2.1515	1.0944	2.1797	3.0526	3.0707	2.5043	1.7679		2.5225	2.5296	3.0882
H9	3.4667	2.1828	1.0936	5.0959	3.7871	3.7871	2.5225	2.5225		1.7737	1.7737
H10	2.7593	2.1838	1.0950	4.6302	3.1401	2.5865	3.0882	2.5296	1.7737		1.7752
H11	2.7593	2.1838	1.0950	4.6302	2.5865	3.1401	2.5296	3.0882	1.7737	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.748	C1	C2	H7	109.308
C1	C2	H8	109.308	C2	C1	Br4	110.934
C2	C1	H5	111.749	C2	C1	H6	111.749
C2	C3	H9	110.632	C2	C3	H10	110.633
C2	C3	H11	110.633	C3	C2	H7	110.347
C3	C2	H8	110.347	Br4	C1	H5	106.029
Br4	C1	H6	106.029	H5	C1	H6	110.047
H7	C2	H8	107.746	H9	C3	H10	108.272
H9	C3	H11	108.272	H10	C3	H11	108.311

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

using model chemistry: M06-2X/3-21G

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	-0.610
2	C	-0.405
3	C	-0.572
4	Br	0.026
5	H	0.254
6	H	0.254
7	H	0.222
8	H	0.222
9	H	0.210
10	H	0.200
11	H	0.200

	x	y	z	Total
	1.264	1.839	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	6.457	2.061	0.000
y	2.061	7.522	0.000
z	0.000	0.000	4.613

<r²>	209.916
(<r²>)^1/2	14.488

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

using model chemistry: M06-2X/3-21G

States and conformations

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