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	hartrees
Energy at 0K	-2689.662774
Energy at 298.15K	-2689.673089
HF Energy	-2689.662774
Nuclear repulsion energy	234.309409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3023	24.20
2	A'	3036	2992	16.75
3	A'	2999	2956	11.29
4	A'	2985	2943	22.05
5	A'	1490	1468	5.74
6	A'	1473	1452	1.26
7	A'	1463	1442	1.06
8	A'	1389	1369	1.95
9	A'	1330	1311	4.51
10	A'	1219	1201	42.15
11	A'	1095	1080	1.64
12	A'	1026	1011	1.91
13	A'	891	878	11.94
14	A'	637	627	23.40
15	A'	301	297	1.87
16	A'	207	204	1.61
17	A"	3102	3058	13.49
18	A"	3062	3018	32.23
19	A"	3035	2991	0.43
20	A"	1481	1460	8.62
21	A"	1289	1271	0.01
22	A"	1214	1196	0.22
23	A"	1031	1016	2.33
24	A"	835	823	0.06
25	A"	734	724	5.20
26	A"	236	232	0.03
27	A"	118	116	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.849	0.000
C2	1.513	0.674	0.000
C3	2.230	2.033	0.000
Br4	-0.932	-0.897	0.000
H5	-0.361	1.372	0.898
H6	-0.361	1.372	-0.898
H7	1.809	0.085	0.886
H8	1.809	0.085	-0.886
H9	3.324	1.894	0.000
H10	1.967	2.628	-0.892
H11	1.967	2.628	0.892

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5230	2.5246	1.9788	1.1001	1.1001	2.1546	2.1546	3.4844	2.7984	2.7984
C2	1.5230		1.5364	2.9059	2.1922	2.1922	1.1043	1.1043	2.1836	2.1957	2.1957
C3	2.5246	1.5364		4.3103	2.8206	2.8206	2.1808	2.1808	1.1029	1.1042	1.1042
Br4	1.9788	2.9059	4.3103		2.5059	2.5059	3.0435	3.0435	5.0892	4.6503	4.6503
H5	1.1001	2.1922	2.8206	2.5059		1.7955	2.5236	3.0903	3.8287	3.1941	2.6455
H6	1.1001	2.1922	2.8206	2.5059	1.7955		3.0903	2.5236	3.8287	2.6455	3.1941
H7	2.1546	1.1043	2.1808	3.0435	2.5236	3.0903		1.7717	2.5201	3.1071	2.5481
H8	2.1546	1.1043	2.1808	3.0435	3.0903	2.5236	1.7717		2.5201	2.5481	3.1071
H9	3.4844	2.1836	1.1029	5.0892	3.8287	3.8287	2.5201	2.5201		1.7821	1.7821
H10	2.7984	2.1957	1.1042	4.6503	3.1941	2.6455	3.1071	2.5481	1.7821		1.7843
H11	2.7984	2.1957	1.1042	4.6503	2.6455	3.1941	2.5481	3.1071	1.7821	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.218	C1	C2	H7	109.146
C1	C2	H8	109.146	C2	C1	Br4	111.496
C2	C1	H5	112.383	C2	C1	H6	112.383
C2	C3	H9	110.580	C2	C3	H10	111.458
C2	C3	H11	111.458	C3	C2	H7	110.272
C3	C2	H8	110.272	Br4	C1	H5	105.366
Br4	C1	H6	105.366	H5	C1	H6	109.387
H7	C2	H8	106.669	H9	C3	H10	107.690
H9	C3	H11	107.690	H10	C3	H11	107.792

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

using model chemistry: PBEPBE/6-31G*

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	-0.324
2	C	-0.283
3	C	-0.494
4	Br	-0.139
5	H	0.197
6	H	0.197
7	H	0.173
8	H	0.173
9	H	0.172
10	H	0.164
11	H	0.164

	x	y	z	Total
	1.308	1.792	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	8.055	1.832	0.000
y	1.832	8.295	0.000
z	0.000	0.000	6.069

<r²>	209.187
(<r²>)^1/2	14.463

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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