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	hartrees
Energy at 0K	-2692.699348
Energy at 298.15K	-2692.709743
HF Energy	-2692.699348
Nuclear repulsion energy	234.061525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3014	27.19
2	A'	3084	2992	16.81
3	A'	3045	2954	10.75
4	A'	3027	2937	25.65
5	A'	1482	1438	4.11
6	A'	1466	1422	0.98
7	A'	1460	1417	1.50
8	A'	1396	1354	0.52
9	A'	1348	1308	2.68
10	A'	1233	1196	47.49
11	A'	1109	1076	1.03
12	A'	1038	1007	1.19
13	A'	905	878	9.18
14	A'	642	622	26.77
15	A'	305	296	2.16
16	A'	212	205	1.47
17	A"	3151	3057	12.55
18	A"	3103	3010	37.02
19	A"	3078	2986	0.12
20	A"	1469	1424	6.94
21	A"	1305	1265	0.02
22	A"	1227	1190	0.17
23	A"	1043	1011	1.96
24	A"	850	825	0.02
25	A"	751	729	4.10
26	A"	242	235	0.05
27	A"	116	112	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.845	0.000
C2	1.514	0.691	0.000
C3	2.212	2.057	0.000
Br4	-0.927	-0.907	0.000
H5	-0.368	1.364	0.896
H6	-0.368	1.364	-0.896
H7	1.820	0.108	0.885
H8	1.820	0.108	-0.885
H9	3.306	1.933	0.000
H10	1.942	2.649	-0.891
H11	1.942	2.649	0.891

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5217	2.5217	1.9820	1.0985	1.0985	2.1535	2.1535	3.4805	2.7958	2.7958
C2	1.5217		1.5339	2.9172	2.1898	2.1898	1.1026	1.1026	2.1808	2.1931	2.1931
C3	2.5217	1.5339		4.3167	2.8167	2.8167	2.1755	2.1755	1.1015	1.1030	1.1030
Br4	1.9820	2.9172	4.3167		2.5044	2.5044	3.0592	3.0592	5.0976	4.6545	4.6545
H5	1.0985	2.1898	2.8167	2.5044		1.7915	2.5222	3.0874	3.8239	3.1898	2.6425
H6	1.0985	2.1898	2.8167	2.5044	1.7915		3.0874	2.5222	3.8239	2.6425	3.1898
H7	2.1535	1.1026	2.1755	3.0592	2.5222	3.0874		1.7695	2.5144	3.1018	2.5433
H8	2.1535	1.1026	2.1755	3.0592	3.0874	2.5222	1.7695		2.5144	2.5433	3.1018
H9	3.4805	2.1808	1.1015	5.0976	3.8239	3.8239	2.5144	2.5144		1.7796	1.7796
H10	2.7958	2.1931	1.1030	4.6545	3.1898	2.6425	3.1018	2.5433	1.7796		1.7817
H11	2.7958	2.1931	1.1030	4.6545	2.6425	3.1898	2.5433	3.1018	1.7796	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.235	C1	C2	H7	109.249
C1	C2	H8	109.249	C2	C1	Br4	112.066
C2	C1	H5	112.381	C2	C1	H6	112.381
C2	C3	H9	110.614	C2	C3	H10	111.504
C2	C3	H11	111.504	C3	C2	H7	110.134
C3	C2	H8	110.134	Br4	C1	H5	105.132
Br4	C1	H6	105.132	H5	C1	H6	109.259
H7	C2	H8	106.726	H9	C3	H10	107.655
H9	C3	H11	107.655	H10	C3	H11	107.730

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

using model chemistry: B3LYP/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	-0.086
2	C	-0.013
3	C	-0.029
4	Br	-0.130
5	H	0.065
6	H	0.065
7	H	0.027
8	H	0.027
9	H	0.026
10	H	0.024
11	H	0.024

	x	y	z	Total
	1.262	1.772	0.000	2.176
CHELPG
AIM
ESP

	x	y	z
x	7.957	1.950	0.000
y	1.950	8.471	0.000
z	0.000	0.000	5.857

<r²>	210.034
(<r²>)^1/2	14.493

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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