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	hartrees
Energy at 0K	-2692.954587
Energy at 298.15K	-2692.965002
HF Energy	-2692.954587
Nuclear repulsion energy	236.762108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3010	33.47
2	A'	3117	2988	21.09
3	A'	3079	2951	11.93
4	A'	3060	2933	28.06
5	A'	1525	1462	8.83
6	A'	1508	1446	1.59
7	A'	1498	1436	2.27
8	A'	1426	1367	3.32
9	A'	1374	1317	8.97
10	A'	1267	1215	40.58
11	A'	1129	1082	2.11
12	A'	1060	1016	1.55
13	A'	918	880	10.91
14	A'	663	635	24.54
15	A'	310	297	1.73
16	A'	208	200	1.46
17	A"	3181	3050	16.68
18	A"	3136	3006	42.58
19	A"	3111	2982	0.05
20	A"	1518	1455	10.90
21	A"	1334	1279	0.00
22	A"	1251	1199	0.60
23	A"	1074	1029	3.33
24	A"	861	825	0.01
25	A"	747	716	5.21
26	A"	236	226	0.05
27	A"	116	111	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.833	0.000
C2	1.501	0.668	0.000
C3	2.201	2.020	0.000
Br4	-0.922	-0.889	0.000
H5	-0.355	1.356	0.885
H6	-0.355	1.356	-0.885
H7	1.800	0.088	0.875
H8	1.800	0.088	-0.875
H9	3.284	1.896	0.000
H10	1.939	2.608	-0.881
H11	1.939	2.608	0.881

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5101	2.5007	1.9536	1.0872	1.0872	2.1358	2.1358	3.4519	2.7721	2.7721
C2	1.5101		1.5220	2.8804	2.1683	2.1683	1.0915	1.0915	2.1648	2.1748	2.1748
C3	2.5007	1.5220		4.2680	2.7857	2.7857	2.1580	2.1580	1.0901	1.0915	1.0915
Br4	1.9536	2.8804	4.2680		2.4786	2.4786	3.0218	3.0218	5.0446	4.6032	4.6032
H5	1.0872	2.1683	2.7857	2.4786		1.7694	2.5009	3.0577	3.7844	3.1541	2.6135
H6	1.0872	2.1683	2.7857	2.4786	1.7694		3.0577	2.5009	3.7844	2.6135	3.1541
H7	2.1358	1.0915	2.1580	3.0218	2.5009	3.0577		1.7494	2.4969	3.0744	2.5237
H8	2.1358	1.0915	2.1580	3.0218	3.0577	2.5009	1.7494		2.4969	2.5237	3.0744
H9	3.4519	2.1648	1.0901	5.0446	3.7844	3.7844	2.4969	2.4969		1.7591	1.7591
H10	2.7721	2.1748	1.0915	4.6032	3.1541	2.6135	3.0744	2.5237	1.7591		1.7621
H11	2.7721	2.1748	1.0915	4.6032	2.6135	3.1541	2.5237	3.0744	1.7591	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.126	C1	C2	H7	109.305
C1	C2	H8	109.305	C2	C1	Br4	111.890
C2	C1	H5	112.170	C2	C1	H6	112.170
C2	C3	H9	110.861	C2	C3	H10	111.583
C2	C3	H11	111.583	C3	C2	H7	110.235
C3	C2	H8	110.235	Br4	C1	H5	105.635
Br4	C1	H6	105.635	H5	C1	H6	108.926
H7	C2	H8	106.520	H9	C3	H10	107.482
H9	C3	H11	107.482	H10	C3	H11	107.645

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

using model chemistry: B1B95/6-311G*

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	-0.531
2	C	-0.440
3	C	-0.654
4	Br	-0.061
5	H	0.265
6	H	0.265
7	H	0.238
8	H	0.238
9	H	0.233
10	H	0.222
11	H	0.222

	x	y	z	Total
	1.324	1.837	0.000	2.264
CHELPG
AIM
ESP

	x	y	z
x	8.048	1.956	0.000
y	1.956	8.514	0.000
z	0.000	0.000	5.885

<r²>	205.945
(<r²>)^1/2	14.351

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

using model chemistry: B1B95/6-311G*

States and conformations

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