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	hartrees
Energy at 0K	-2687.399494
Energy at 298.15K	-2687.410109
HF Energy	-2687.399494
Nuclear repulsion energy	234.040652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	2977	21.42
2	A'	3265	2948	39.19
3	A'	3218	2906	10.29
4	A'	3188	2878	34.38
5	A'	1667	1505	8.99
6	A'	1653	1493	2.63
7	A'	1636	1477	4.92
8	A'	1581	1427	6.58
9	A'	1518	1370	5.51
10	A'	1387	1252	66.15
11	A'	1227	1108	3.81
12	A'	1115	1007	2.82
13	A'	978	883	7.37
14	A'	666	601	52.10
15	A'	323	292	6.59
16	A'	230	208	2.32
17	A"	3376	3048	9.06
18	A"	3271	2953	51.81
19	A"	3245	2930	5.26
20	A"	1656	1496	9.99
21	A"	1456	1315	0.01
22	A"	1374	1241	0.20
23	A"	1162	1049	1.85
24	A"	944	852	0.03
25	A"	820	740	4.98
26	A"	247	223	0.06
27	A"	120	109	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.000
C2	1.504	0.686	0.000
C3	2.234	2.034	0.000
Br4	-0.930	-0.905	0.000
H5	-0.362	1.372	0.884
H6	-0.362	1.372	-0.884
H7	1.791	0.108	0.870
H8	1.791	0.108	-0.870
H9	3.307	1.886	0.000
H10	1.981	2.620	-0.877
H11	1.981	2.620	0.877

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5164	2.5151	2.0116	1.0758	1.0758	2.1354	2.1354	3.4573	2.7796	2.7796
C2	1.5164		1.5333	2.9081	2.1764	2.1764	1.0832	1.0832	2.1660	2.1766	2.1766
C3	2.5151	1.5333		4.3187	2.8213	2.8213	2.1594	2.1594	1.0836	1.0847	1.0847
Br4	2.0116	2.9081	4.3187		2.5083	2.5083	3.0317	3.0317	5.0741	4.6551	4.6551
H5	1.0758	2.1764	2.8213	2.5083		1.7688	2.4973	3.0520	3.8093	3.1860	2.6546
H6	1.0758	2.1764	2.8213	2.5083	1.7688		3.0520	2.4973	3.8093	2.6546	3.1860
H7	2.1354	1.0832	2.1594	3.0317	2.4973	3.0520		1.7403	2.4931	3.0656	2.5188
H8	2.1354	1.0832	2.1594	3.0317	3.0520	2.4973	1.7403		2.4931	2.5188	3.0656
H9	3.4573	2.1660	1.0836	5.0741	3.8093	3.8093	2.4931	2.4931		1.7513	1.7513
H10	2.7796	2.1766	1.0847	4.6551	3.1860	2.6546	3.0656	2.5188	1.7513		1.7548
H11	2.7796	2.1766	1.0847	4.6551	2.6546	3.1860	2.5188	3.0656	1.7513	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.119	C1	C2	H7	109.319
C1	C2	H8	109.319	C2	C1	Br4	110.244
C2	C1	H5	113.097	C2	C1	H6	113.097
C2	C3	H9	110.549	C2	C3	H10	111.330
C2	C3	H11	111.330	C3	C2	H7	110.048
C3	C2	H8	110.048	Br4	C1	H5	104.558
Br4	C1	H6	104.558	H5	C1	H6	110.594
H7	C2	H8	106.887	H9	C3	H10	107.746
H9	C3	H11	107.746	H10	C3	H11	107.985

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

using model chemistry: HF/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	-0.501
2	C	-0.288
3	C	-0.460
4	Br	-0.053
5	H	0.224
6	H	0.224
7	H	0.184
8	H	0.184
9	H	0.170
10	H	0.158
11	H	0.158

	x	y	z	Total
	1.640	2.398	0.000	2.905
CHELPG
AIM
ESP

	x	y	z
x	6.603	2.131	0.000
y	2.131	7.865	0.000
z	0.000	0.000	4.807

<r²>	210.318
(<r²>)^1/2	14.502

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

using model chemistry: HF/6-31G

States and conformations

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