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	hartrees
Energy at 0K	-2692.776638
Energy at 298.15K	-2692.787027
HF Energy	-2692.776638
Nuclear repulsion energy	234.996926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2981	30.33
2	A'	3086	2971	13.79
3	A'	3043	2929	10.26
4	A'	3028	2914	23.47
5	A'	1511	1455	6.78
6	A'	1496	1440	1.09
7	A'	1486	1430	1.73
8	A'	1417	1364	2.11
9	A'	1363	1312	3.41
10	A'	1253	1206	41.48
11	A'	1112	1071	1.39
12	A'	1028	989	1.60
13	A'	903	869	8.83
14	A'	642	618	26.46
15	A'	305	293	2.00
16	A'	211	203	1.44
17	A"	3147	3029	9.38
18	A"	3093	2977	36.57
19	A"	3068	2954	0.03
20	A"	1500	1444	7.89
21	A"	1320	1271	0.07
22	A"	1243	1196	0.34
23	A"	1059	1019	1.75
24	A"	859	827	0.00
25	A"	750	722	3.68
26	A"	236	227	0.03
27	A"	113	109	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.844	0.000
C2	1.511	0.690	0.000
C3	2.208	2.054	0.000
Br4	-0.925	-0.905	0.000
H5	-0.359	1.359	0.886
H6	-0.359	1.359	-0.886
H7	1.813	0.115	0.876
H8	1.813	0.115	-0.876
H9	3.291	1.931	0.000
H10	1.940	2.638	-0.882
H11	1.940	2.638	0.882

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5183	2.5180	1.9785	1.0862	1.0862	2.1416	2.1416	3.4665	2.7861	2.7861
C2	1.5183		1.5318	2.9119	2.1743	2.1743	1.0909	1.0909	2.1707	2.1812	2.1812
C3	2.5180	1.5318		4.3098	2.8032	2.8032	2.1640	2.1640	1.0903	1.0915	1.0915
Br4	1.9785	2.9119	4.3098		2.4962	2.4962	3.0510	3.0510	5.0821	4.6416	4.6416
H5	1.0862	2.1743	2.8032	2.4962		1.7726	2.5032	3.0613	3.7998	3.1702	2.6311
H6	1.0862	2.1743	2.8032	2.4962	1.7726		3.0613	2.5032	3.7998	2.6311	3.1702
H7	2.1416	1.0909	2.1640	3.0510	2.5032	3.0613		1.7520	2.5003	3.0780	2.5265
H8	2.1416	1.0909	2.1640	3.0510	3.0613	2.5032	1.7520		2.5003	2.5265	3.0780
H9	3.4665	2.1707	1.0903	5.0821	3.7998	3.7998	2.5003	2.5003		1.7618	1.7618
H10	2.7861	2.1812	1.0915	4.6416	3.1702	2.6311	3.0780	2.5265	1.7618		1.7643
H11	2.7861	2.1812	1.0915	4.6416	2.6311	3.1702	2.5265	3.0780	1.7618	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.285	C1	C2	H7	109.230
C1	C2	H8	109.230	C2	C1	Br4	112.092
C2	C1	H5	112.132	C2	C1	H6	112.132
C2	C3	H9	110.629	C2	C3	H10	111.397
C2	C3	H11	111.397	C3	C2	H7	110.070
C3	C2	H8	110.070	Br4	C1	H5	105.341
Br4	C1	H6	105.341	H5	C1	H6	109.371
H7	C2	H8	106.846	H9	C3	H10	107.704
H9	C3	H11	107.704	H10	C3	H11	107.844

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.149
2	C	-0.080
3	C	-0.259
4	Br	-0.160
5	H	0.126
6	H	0.126
7	H	0.072
8	H	0.072
9	H	0.091
10	H	0.080
11	H	0.080

	x	y	z
x	9.319	2.003	0.000
y	2.003	9.674	0.000
z	0.000	0.000	7.082

<r²>	209.153
(<r²>)^1/2	14.462

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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