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	hartrees
Energy at 0K	-2690.078476
Energy at 298.15K	-2690.089105
HF Energy	-2690.078476
Nuclear repulsion energy	235.723908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	2959	39.05
2	A'	3254	2955	24.85
3	A'	3203	2909	11.96
4	A'	3174	2882	35.72
5	A'	1608	1460	3.56
6	A'	1592	1445	0.37
7	A'	1590	1444	4.28
8	A'	1524	1384	0.15
9	A'	1480	1344	6.75
10	A'	1351	1226	63.15
11	A'	1194	1084	1.27
12	A'	1108	1006	0.78
13	A'	964	875	6.07
14	A'	691	627	41.82
15	A'	328	298	3.58
16	A'	230	209	1.55
17	A"	3329	3023	12.59
18	A"	3256	2957	52.44
19	A"	3233	2935	2.87
20	A"	1594	1448	7.19
21	A"	1418	1287	0.01
22	A"	1335	1212	0.31
23	A"	1139	1034	1.84
24	A"	916	831	0.00
25	A"	797	723	3.02
26	A"	258	234	0.06
27	A"	122	110	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.839	0.000
C2	1.509	0.671	0.000
C3	2.220	2.025	0.000
Br4	-0.928	-0.892	0.000
H5	-0.357	1.356	0.886
H6	-0.357	1.356	-0.886
H7	1.807	0.092	0.877
H8	1.807	0.092	-0.877
H9	3.303	1.888	0.000
H10	1.958	2.612	-0.884
H11	1.958	2.612	0.884

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5188	2.5165	1.9640	1.0865	1.0865	2.1424	2.1424	3.4651	2.7858	2.7858
C2	1.5188		1.5286	2.8957	2.1772	2.1772	1.0917	1.0917	2.1669	2.1798	2.1798
C3	2.5165	1.5286		4.2913	2.8062	2.8062	2.1616	2.1616	1.0916	1.0930	1.0930
Br4	1.9640	2.8957	4.2913		2.4825	2.4825	3.0361	3.0361	5.0621	4.6252	4.6252
H5	1.0865	2.1772	2.8062	2.4825		1.7729	2.5057	3.0640	3.8032	3.1742	2.6347
H6	1.0865	2.1772	2.8062	2.4825	1.7729		3.0640	2.5057	3.8032	2.6347	3.1742
H7	2.1424	1.0917	2.1616	3.0361	2.5057	3.0640		1.7539	2.4958	3.0778	2.5244
H8	2.1424	1.0917	2.1616	3.0361	3.0640	2.5057	1.7539		2.4958	2.5244	3.0778
H9	3.4651	2.1669	1.0916	5.0621	3.8032	3.8032	2.4958	2.4958		1.7645	1.7645
H10	2.7858	2.1798	1.0930	4.6252	3.1742	2.6347	3.0778	2.5244	1.7645		1.7676
H11	2.7858	2.1798	1.0930	4.6252	2.6347	3.1742	2.5244	3.0778	1.7645	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.332	C1	C2	H7	109.212
C1	C2	H8	109.212	C2	C1	Br4	111.859
C2	C1	H5	112.307	C2	C1	H6	112.307
C2	C3	H9	110.468	C2	C3	H10	111.411
C2	C3	H11	111.411	C3	C2	H7	110.046
C3	C2	H8	110.046	Br4	C1	H5	105.282
Br4	C1	H6	105.282	H5	C1	H6	109.342
H7	C2	H8	106.883	H9	C3	H10	107.741
H9	C3	H11	107.741	H10	C3	H11	107.908

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

using model chemistry: HF/cc-pVDZ

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	-0.098
2	C	-0.066
3	C	-0.055
4	Br	-0.157
5	H	0.085
6	H	0.085
7	H	0.047
8	H	0.047
9	H	0.042
10	H	0.034
11	H	0.034

	x	y	z	Total
	1.430	2.019	0.000	2.474
CHELPG
AIM
ESP

	x	y	z
x	7.491	1.841	0.000
y	1.841	8.166	0.000
z	0.000	0.000	5.626

<r²>	207.882
(<r²>)^1/2	14.418

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

using model chemistry: HF/cc-pVDZ

States and conformations

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