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	hartrees
Energy at 0K	-2679.933970
Energy at 298.15K	-2679.944474
HF Energy	-2679.933970
Nuclear repulsion energy	235.844980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2995	20.61
2	A'	3139	2975	11.80
3	A'	3102	2940	6.32
4	A'	3073	2913	17.40
5	A'	1571	1489	11.43
6	A'	1559	1477	4.70
7	A'	1541	1461	4.02
8	A'	1475	1398	13.90
9	A'	1402	1329	5.30
10	A'	1307	1239	24.45
11	A'	1144	1084	8.37
12	A'	1038	984	1.90
13	A'	921	873	9.51
14	A'	708	671	17.36
15	A'	328	311	1.17
16	A'	220	209	1.29
17	A"	3207	3039	8.32
18	A"	3156	2992	21.86
19	A"	3132	2968	3.23
20	A"	1570	1488	13.29
21	A"	1370	1299	0.01
22	A"	1286	1219	0.05
23	A"	1105	1047	3.12
24	A"	895	848	0.11
25	A"	774	734	8.48
26	A"	233	221	0.03
27	A"	116	110	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.844	0.000
C2	1.513	0.644	0.000
C3	2.235	2.003	0.000
Br4	-0.933	-0.881	0.000
H5	-0.337	1.371	0.894
H6	-0.337	1.371	-0.894
H7	1.800	0.064	0.884
H8	1.800	0.064	-0.884
H9	3.320	1.859	0.000
H10	1.967	2.586	-0.888
H11	1.967	2.586	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5262	2.5174	1.9614	1.0912	1.0912	2.1511	2.1511	3.4718	2.7738	2.7738
C2	1.5262		1.5388	2.8828	2.1793	2.1793	1.0949	1.0949	2.1777	2.1835	2.1835
C3	2.5174	1.5388		4.2842	2.7944	2.7944	2.1745	2.1745	1.0948	1.0958	1.0958
Br4	1.9614	2.8828	4.2842		2.4960	2.4960	3.0240	3.0240	5.0597	4.6070	4.6070
H5	1.0912	2.1793	2.7944	2.4960		1.7876	2.5045	3.0711	3.7956	3.1556	2.6043
H6	1.0912	2.1793	2.7944	2.4960	1.7876		3.0711	2.5045	3.7956	2.6043	3.1556
H7	2.1511	1.0949	2.1745	3.0240	2.5045	3.0711		1.7673	2.5127	3.0867	2.5274
H8	2.1511	1.0949	2.1745	3.0240	3.0711	2.5045	1.7673		2.5127	2.5274	3.0867
H9	3.4718	2.1777	1.0948	5.0597	3.7956	3.7956	2.5127	2.5127		1.7742	1.7742
H10	2.7738	2.1835	1.0958	4.6070	3.1556	2.6043	3.0867	2.5274	1.7742		1.7766
H11	2.7738	2.1835	1.0958	4.6070	2.6043	3.1556	2.5274	3.0867	1.7742	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.437	C1	C2	H7	109.204
C1	C2	H8	109.204	C2	C1	Br4	110.886
C2	C1	H5	111.663	C2	C1	H6	111.663
C2	C3	H9	110.423	C2	C3	H10	110.830
C2	C3	H11	110.830	C3	C2	H7	110.163
C3	C2	H8	110.163	Br4	C1	H5	106.176
Br4	C1	H6	106.176	H5	C1	H6	109.996
H7	C2	H8	107.614	H9	C3	H10	108.173
H9	C3	H11	108.173	H10	C3	H11	108.316

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

using model chemistry: wB97X-D/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	-0.460
2	C	-0.442
3	C	-0.616
4	Br	-0.092
5	H	0.252
6	H	0.252
7	H	0.232
8	H	0.232
9	H	0.221
10	H	0.211
11	H	0.211

	x	y	z	Total
	1.209	1.688	0.000	2.076
CHELPG
AIM
ESP

	x	y	z
x	7.103	1.634	0.000
y	1.634	7.505	0.000
z	0.000	0.000	5.477

<r²>	206.518
(<r²>)^1/2	14.371

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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