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	hartrees
Energy at 0K	-2692.948714
Energy at 298.15K	-2692.959137
HF Energy	-2692.948714
Nuclear repulsion energy	236.760736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3002	24.84
2	A'	3107	2980	15.76
3	A'	3067	2942	9.63
4	A'	3051	2926	22.04
5	A'	1509	1447	7.61
6	A'	1494	1433	1.14
7	A'	1485	1424	2.18
8	A'	1414	1357	2.52
9	A'	1366	1310	4.91
10	A'	1255	1203	36.60
11	A'	1124	1078	1.33
12	A'	1053	1010	1.44
13	A'	915	877	10.06
14	A'	665	638	23.47
15	A'	310	298	1.46
16	A'	210	201	1.32
17	A"	3169	3040	9.11
18	A"	3124	2997	32.02
19	A"	3098	2972	0.02
20	A"	1498	1437	8.47
21	A"	1322	1268	0.02
22	A"	1244	1193	0.26
23	A"	1063	1020	1.98
24	A"	857	822	0.01
25	A"	747	716	4.60
26	A"	233	223	0.03
27	A"	114	109	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.831	0.000
C2	1.502	0.671	0.000
C3	2.199	2.025	0.000
Br4	-0.921	-0.891	0.000
H5	-0.357	1.350	0.885
H6	-0.357	1.350	-0.885
H7	1.803	0.093	0.875
H8	1.803	0.093	-0.875
H9	3.281	1.902	0.000
H10	1.932	2.611	-0.881
H11	1.932	2.611	0.881

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5101	2.5020	1.9527	1.0868	1.0868	2.1352	2.1352	3.4516	2.7708	2.7708
C2	1.5101		1.5228	2.8826	2.1680	2.1680	1.0910	1.0910	2.1637	2.1733	2.1733
C3	2.5020	1.5228		4.2703	2.7879	2.7879	2.1576	2.1576	1.0897	1.0911	1.0911
Br4	1.9527	2.8826	4.2703		2.4747	2.4747	3.0252	3.0252	5.0457	4.6019	4.6019
H5	1.0868	2.1680	2.7879	2.4747		1.7706	2.4992	3.0568	3.7852	3.1546	2.6135
H6	1.0868	2.1680	2.7879	2.4747	1.7706		3.0568	2.4992	3.7852	2.6135	3.1546
H7	2.1352	1.0910	2.1576	3.0252	2.4992	3.0568		1.7497	2.4947	3.0723	2.5209
H8	2.1352	1.0910	2.1576	3.0252	3.0568	2.4992	1.7497		2.4947	2.5209	3.0723
H9	3.4516	2.1637	1.0897	5.0457	3.7852	3.7852	2.4947	2.4947		1.7605	1.7605
H10	2.7708	2.1733	1.0911	4.6019	3.1546	2.6135	3.0723	2.5209	1.7605		1.7625
H11	2.7708	2.1733	1.0911	4.6019	2.6135	3.1546	2.5209	3.0723	1.7605	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.173	C1	C2	H7	109.293
C1	C2	H8	109.293	C2	C1	Br4	112.073
C2	C1	H5	112.178	C2	C1	H6	112.178
C2	C3	H9	110.742	C2	C3	H10	111.425
C2	C3	H11	111.425	C3	C2	H7	110.176
C3	C2	H8	110.176	Br4	C1	H5	105.439
Br4	C1	H6	105.439	H5	C1	H6	109.100
H7	C2	H8	106.616	H9	C3	H10	107.664
H9	C3	H11	107.664	H10	C3	H11	107.745

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.129
2	C	-0.149
3	C	-0.266
4	Br	-0.152
5	H	0.113
6	H	0.113
7	H	0.101
8	H	0.101
9	H	0.095
10	H	0.087
11	H	0.087

	x	y	z	Total
	1.348	1.845	0.000	2.285
CHELPG
AIM
ESP

	x	y	z
x	8.918	1.969	0.000
y	1.969	9.253	0.000
z	0.000	0.000	6.655

<r²>	205.988
(<r²>)^1/2	14.352

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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