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	hartrees
Energy at 0K	-2692.122912
Energy at 298.15K	-2692.133228
HF Energy	-2692.122912
Nuclear repulsion energy	234.218722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3014	31.56
2	A'	3019	2988	21.24
3	A'	2984	2953	12.34
4	A'	2969	2938	26.44
5	A'	1476	1460	9.11
6	A'	1459	1444	1.90
7	A'	1446	1431	1.73
8	A'	1375	1361	4.09
9	A'	1320	1306	7.10
10	A'	1222	1209	39.23
11	A'	1090	1078	2.16
12	A'	1019	1008	2.06
13	A'	887	878	12.75
14	A'	632	625	24.42
15	A'	300	297	1.78
16	A'	206	204	1.60
17	A"	3082	3050	18.37
18	A"	3041	3010	39.61
19	A"	3015	2984	0.05
20	A"	1469	1453	11.07
21	A"	1290	1277	0.00
22	A"	1210	1197	0.54
23	A"	1036	1025	3.41
24	A"	836	827	0.00
25	A"	730	723	5.65
26	A"	233	230	0.06
27	A"	115	114	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.845	0.000
C2	1.513	0.688	0.000
C3	2.210	2.054	0.000
Br4	-0.927	-0.905	0.000
H5	-0.365	1.366	0.895
H6	-0.365	1.366	-0.895
H7	1.819	0.104	0.884
H8	1.819	0.104	-0.884
H9	3.304	1.932	0.000
H10	1.943	2.647	-0.890
H11	1.943	2.647	0.890

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5208	2.5198	1.9804	1.0979	1.0979	2.1536	2.1536	3.4783	2.7958	2.7958
C2	1.5208		1.5346	2.9135	2.1877	2.1877	1.1021	1.1021	2.1810	2.1946	2.1946
C3	2.5198	1.5346		4.3131	2.8118	2.8118	2.1762	2.1762	1.1005	1.1018	1.1018
Br4	1.9804	2.9135	4.3131		2.5052	2.5052	3.0563	3.0563	5.0940	4.6529	4.6529
H5	1.0979	2.1877	2.8118	2.5052		1.7893	2.5223	3.0861	3.8185	3.1863	2.6398
H6	1.0979	2.1877	2.8118	2.5052	1.7893		3.0861	2.5223	3.8185	2.6398	3.1863
H7	2.1536	1.1021	2.1762	3.0563	2.5223	3.0861		1.7671	2.5148	3.1023	2.5456
H8	2.1536	1.1021	2.1762	3.0563	3.0861	2.5223	1.7671		2.5148	2.5456	3.1023
H9	3.4783	2.1810	1.1005	5.0940	3.8185	3.8185	2.5148	2.5148		1.7761	1.7761
H10	2.7958	2.1946	1.1018	4.6529	3.1863	2.6398	3.1023	2.5456	1.7761		1.7793
H11	2.7958	2.1946	1.1018	4.6529	2.6398	3.1863	2.5456	3.1023	1.7761	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.113	C1	C2	H7	109.348
C1	C2	H8	109.348	C2	C1	Br4	111.973
C2	C1	H5	112.308	C2	C1	H6	112.308
C2	C3	H9	110.642	C2	C3	H10	111.644
C2	C3	H11	111.644	C3	C2	H7	110.169
C3	C2	H8	110.169	Br4	C1	H5	105.319
Br4	C1	H6	105.319	H5	C1	H6	109.152
H7	C2	H8	106.582	H9	C3	H10	107.508
H9	C3	H11	107.508	H10	C3	H11	107.694

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

using model chemistry: PBEPBE/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	-0.524
2	C	-0.425
3	C	-0.644
4	Br	-0.057
5	H	0.259
6	H	0.259
7	H	0.232
8	H	0.232
9	H	0.229
10	H	0.219
11	H	0.219

	x	y	z	Total
	1.321	1.829	0.000	2.256
CHELPG
AIM
ESP

	x	y	z
x	8.455	2.108	0.000
y	2.108	8.871	0.000
z	0.000	0.000	6.079

<r²>	210.041
(<r²>)^1/2	14.493

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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