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	hartrees
Energy at 0K	-2680.077043
Energy at 298.15K	-2680.087543
HF Energy	-2680.077043
Nuclear repulsion energy	236.127845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2992	21.69
2	A'	3126	2968	13.77
3	A'	3097	2941	5.19
4	A'	3071	2916	18.32
5	A'	1570	1491	10.35
6	A'	1555	1477	4.32
7	A'	1535	1458	3.21
8	A'	1467	1393	11.81
9	A'	1391	1321	4.45
10	A'	1296	1230	26.53
11	A'	1140	1082	7.38
12	A'	1039	987	2.12
13	A'	919	873	10.77
14	A'	692	657	18.43
15	A'	322	306	1.35
16	A'	215	204	1.37
17	A"	3195	3034	10.81
18	A"	3154	2995	22.05
19	A"	3129	2971	1.58
20	A"	1568	1489	12.59
21	A"	1366	1297	0.01
22	A"	1283	1218	0.06
23	A"	1099	1043	3.24
24	A"	888	843	0.12
25	A"	771	732	8.64
26	A"	244	231	0.05
27	A"	122	116	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.844	0.000
C2	1.511	0.636	0.000
C3	2.240	1.990	0.000
Br4	-0.934	-0.876	0.000
H5	-0.333	1.374	0.893
H6	-0.333	1.374	-0.893
H7	1.792	0.054	0.884
H8	1.792	0.054	-0.884
H9	3.324	1.841	0.000
H10	1.976	2.574	-0.888
H11	1.976	2.574	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5252	2.5165	1.9574	1.0911	1.0911	2.1488	2.1488	3.4707	2.7728	2.7728
C2	1.5252		1.5381	2.8751	2.1781	2.1781	1.0948	1.0948	2.1773	2.1824	2.1824
C3	2.5165	1.5381		4.2771	2.7927	2.7927	2.1748	2.1748	1.0944	1.0954	1.0954
Br4	1.9574	2.8751	4.2771		2.4949	2.4949	3.0135	3.0135	5.0517	4.6006	4.6006
H5	1.0911	2.1781	2.7927	2.4949		1.7867	2.5023	3.0690	3.7938	3.1537	2.6024
H6	1.0911	2.1781	2.7927	2.4949	1.7867		3.0690	2.5023	3.7938	2.6024	3.1537
H7	2.1488	1.0948	2.1748	3.0135	2.5023	3.0690		1.7671	2.5141	3.0863	2.5271
H8	2.1488	1.0948	2.1748	3.0135	3.0690	2.5023	1.7671		2.5141	2.5271	3.0863
H9	3.4707	2.1773	1.0944	5.0517	3.7938	3.7938	2.5141	2.5141		1.7733	1.7733
H10	2.7728	2.1824	1.0954	4.6006	3.1537	2.6024	3.0863	2.5271	1.7733		1.7763
H11	2.7728	2.1824	1.0954	4.6006	2.6024	3.1537	2.5271	3.0863	1.7733	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.464	C1	C2	H7	109.097
C1	C2	H8	109.097	C2	C1	Br4	110.675
C2	C1	H5	111.639	C2	C1	H6	111.639
C2	C3	H9	110.465	C2	C3	H10	110.808
C2	C3	H11	110.808	C3	C2	H7	110.248
C3	C2	H8	110.248	Br4	C1	H5	106.350
Br4	C1	H6	106.350	H5	C1	H6	109.923
H7	C2	H8	107.627	H9	C3	H10	108.157
H9	C3	H11	108.157	H10	C3	H11	108.349

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

using model chemistry: mPW1PW91/3-21G*

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	-0.477
2	C	-0.460
3	C	-0.632
4	Br	-0.085
5	H	0.257
6	H	0.257
7	H	0.240
8	H	0.240
9	H	0.227
10	H	0.217
11	H	0.217

	x	y	z	Total
	1.209	1.679	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	7.184	1.681	0.000
y	1.681	7.533	0.000
z	0.000	0.000	5.452

<r²>	205.959
(<r²>)^1/2	14.351

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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