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	hartrees
Energy at 0K	-2662.524606
Energy at 298.15K	-2662.534809
HF Energy	-2662.524606
Nuclear repulsion energy	233.667331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3123	1.30
2	A'	3283	2999	3.58
3	A'	3260	2979	2.14
4	A'	3250	2969	2.33
5	A'	1654	1512	3.63
6	A'	1629	1488	0.65
7	A'	1609	1470	1.23
8	A'	1533	1401	0.42
9	A'	1456	1330	2.02
10	A'	1341	1226	26.68
11	A'	1168	1067	1.16
12	A'	1105	1009	0.60
13	A'	959	877	9.54
14	A'	748	683	9.49
15	A'	324	296	0.55
16	A'	214	196	0.94
17	A"	3420	3124	3.06
18	A"	3389	3096	2.09
19	A"	3369	3078	0.75
20	A"	1646	1504	4.95
21	A"	1386	1266	0.00
22	A"	1322	1208	0.23
23	A"	1132	1035	0.10
24	A"	907	828	1.04
25	A"	774	707	6.85
26	A"	228	208	0.03
27	A"	108	98	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.819	0.000
C2	1.549	0.634	0.000
C3	2.284	2.006	0.000
Br4	-0.956	-0.876	0.000
H5	-0.313	1.393	0.898
H6	-0.313	1.393	-0.898
H7	1.848	0.049	0.894
H8	1.848	0.049	-0.894
H9	3.379	1.853	0.000
H10	2.015	2.595	-0.897
H11	2.015	2.595	0.897

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5600	2.5738	1.9465	1.1108	1.1108	2.1928	2.1928	3.5338	2.8318	2.8318
C2	1.5600		1.5565	2.9253	2.2019	2.2019	1.1095	1.1095	2.1991	2.2064	2.2064
C3	2.5738	1.5565		4.3366	2.8147	2.8147	2.1948	2.1948	1.1060	1.1062	1.1062
Br4	1.9465	2.9253	4.3366		2.5243	2.5243	3.0860	3.0860	5.1231	4.6567	4.6567
H5	1.1108	2.2019	2.8147	2.5243		1.7956	2.5447	3.1125	3.8271	3.1753	2.6195
H6	1.1108	2.2019	2.8147	2.5243	1.7956		3.1125	2.5447	3.8271	2.6195	3.1753
H7	2.1928	1.1095	2.1948	3.0860	2.5447	3.1125		1.7888	2.5290	3.1171	2.5511
H8	2.1928	1.1095	2.1948	3.0860	3.1125	2.5447	1.7888		2.5290	2.5511	3.1171
H9	3.5338	2.1991	1.1060	5.1231	3.8271	3.8271	2.5290	2.5290		1.7933	1.7933
H10	2.8318	2.2064	1.1062	4.6567	3.1753	2.6195	3.1171	2.5511	1.7933		1.7936
H11	2.8318	2.2064	1.1062	4.6567	2.6195	3.1753	2.5511	3.1171	1.7933	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.353	C1	C2	H7	109.294
C1	C2	H8	109.294	C2	C1	Br4	112.613
C2	C1	H5	109.928	C2	C1	H6	109.928
C2	C3	H9	110.221	C2	C3	H10	110.783
C2	C3	H11	110.783	C3	C2	H7	109.687
C3	C2	H8	109.687	Br4	C1	H5	108.188
Br4	C1	H6	108.188	H5	C1	H6	107.859
H7	C2	H8	107.440	H9	C3	H10	108.320
H9	C3	H11	108.320	H10	C3	H11	108.332

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

using model chemistry: PBEPBE/STO-3G

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	-0.188
2	C	-0.139
3	C	-0.233
4	Br	-0.033
5	H	0.093
6	H	0.093
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.079
11	H	0.079

	x	y	z	Total
	0.930	1.326	0.000	1.619
CHELPG
AIM
ESP

	x	y	z
x	3.466	1.220	0.000
y	1.220	4.049	0.000
z	0.000	0.000	2.401

<r²>	209.430
(<r²>)^1/2	14.472

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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