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	hartrees
Energy at 0K	-2692.711566
Energy at 298.15K	-2692.721986
HF Energy	-2692.711566
Nuclear repulsion energy	235.963074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2995	29.19
2	A'	3108	2973	18.20
3	A'	3063	2930	12.43
4	A'	3042	2910	26.13
5	A'	1509	1444	7.84
6	A'	1496	1431	1.55
7	A'	1492	1427	3.05
8	A'	1423	1361	2.90
9	A'	1375	1316	8.32
10	A'	1266	1210	40.21
11	A'	1127	1078	2.16
12	A'	1053	1007	1.42
13	A'	919	879	9.05
14	A'	675	646	24.10
15	A'	316	303	1.67
16	A'	219	209	1.34
17	A"	3174	3036	12.35
18	A"	3120	2985	40.15
19	A"	3098	2963	0.28
20	A"	1501	1436	9.91
21	A"	1329	1271	0.00
22	A"	1245	1191	0.32
23	A"	1071	1024	2.80
24	A"	868	830	0.00
25	A"	754	721	4.67
26	A"	222	213	0.04
27	A"	104	100	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.835	0.000
C2	1.509	0.671	0.000
C3	2.208	2.031	0.000
Br4	-0.925	-0.893	0.000
H5	-0.354	1.355	0.889
H6	-0.354	1.355	-0.889
H7	1.809	0.094	0.879
H8	1.809	0.094	-0.879
H9	3.293	1.905	0.000
H10	1.939	2.615	-0.885
H11	1.939	2.615	0.885

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5181	2.5111	1.9598	1.0890	1.0890	2.1437	2.1437	3.4622	2.7767	2.7767
C2	1.5181		1.5293	2.8933	2.1746	2.1746	1.0932	1.0932	2.1689	2.1789	2.1789
C3	2.5111	1.5293		4.2855	2.7946	2.7946	2.1637	2.1637	1.0922	1.0937	1.0937
Br4	1.9598	2.8933	4.2855		2.4837	2.4837	3.0375	3.0375	5.0614	4.6141	4.6141
H5	1.0890	2.1746	2.7946	2.4837		1.7785	2.5034	3.0650	3.7933	3.1608	2.6160
H6	1.0890	2.1746	2.7946	2.4837	1.7785		3.0650	2.5034	3.7933	2.6160	3.1608
H7	2.1437	1.0932	2.1637	3.0375	2.5034	3.0650		1.7583	2.5000	3.0791	2.5238
H8	2.1437	1.0932	2.1637	3.0375	3.0650	2.5034	1.7583		2.5000	2.5238	3.0791
H9	3.4622	2.1689	1.0922	5.0614	3.7933	3.7933	2.5000	2.5000		1.7665	1.7665
H10	2.7767	2.1789	1.0937	4.6141	3.1608	2.6160	3.0791	2.5238	1.7665		1.7695
H11	2.7767	2.1789	1.0937	4.6141	2.6160	3.1608	2.5238	3.0791	1.7665	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.975	C1	C2	H7	109.274
C1	C2	H8	109.274	C2	C1	Br4	111.961
C2	C1	H5	111.989	C2	C1	H6	111.989
C2	C3	H9	110.545	C2	C3	H10	111.253
C2	C3	H11	111.253	C3	C2	H7	110.079
C3	C2	H8	110.079	Br4	C1	H5	105.512
Br4	C1	H6	105.512	H5	C1	H6	109.484
H7	C2	H8	107.073	H9	C3	H10	107.830
H9	C3	H11	107.830	H10	C3	H11	107.985

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

using model chemistry: wB97X-D/6-311G**

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	-0.323
2	C	-0.250
3	C	-0.331
4	Br	-0.086
5	H	0.171
6	H	0.171
7	H	0.141
8	H	0.141
9	H	0.131
10	H	0.119
11	H	0.119

	x	y	z	Total
	1.322	1.842	0.000	2.267
CHELPG
AIM
ESP

	x	y	z
x	8.102	1.952	0.000
y	1.952	8.615	0.000
z	0.000	0.000	5.985

<r²>	207.286
(<r²>)^1/2	14.397

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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