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	hartrees
Energy at 0K	-2662.913539
Energy at 298.15K	-2662.923695
HF Energy	-2662.913539
Nuclear repulsion energy	231.722339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3121	2.64
2	A'	3242	3000	5.11
3	A'	3220	2979	2.80
4	A'	3211	2971	3.18
5	A'	1651	1528	2.48
6	A'	1626	1505	0.34
7	A'	1605	1485	1.12
8	A'	1529	1415	0.20
9	A'	1446	1338	1.30
10	A'	1335	1236	32.39
11	A'	1152	1066	1.18
12	A'	1070	990	0.49
13	A'	937	867	7.68
14	A'	726	672	9.50
15	A'	318	294	0.51
16	A'	213	197	0.86
17	A"	3376	3123	5.57
18	A"	3347	3096	3.80
19	A"	3327	3078	1.07
20	A"	1644	1521	3.97
21	A"	1378	1275	0.00
22	A"	1313	1215	0.16
23	A"	1124	1040	0.08
24	A"	902	834	0.87
25	A"	769	711	5.58
26	A"	223	206	0.03
27	A"	108	100	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.829	0.000
C2	1.562	0.639	0.000
C3	2.311	2.020	0.000
Br4	-0.967	-0.883	0.000
H5	-0.314	1.403	0.901
H6	-0.314	1.403	-0.901
H7	1.861	0.053	0.897
H8	1.861	0.053	-0.897
H9	3.408	1.859	0.000
H10	2.045	2.611	-0.899
H11	2.045	2.611	0.899

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5739	2.5998	1.9661	1.1130	1.1130	2.2064	2.2064	3.5600	2.8579	2.8579
C2	1.5739		1.5708	2.9518	2.2169	2.2169	1.1119	1.1119	2.2121	2.2208	2.2208
C3	2.5998	1.5708		4.3784	2.8427	2.8427	2.2078	2.2078	1.1086	1.1087	1.1087
Br4	1.9661	2.9518	4.3784		2.5422	2.5422	3.1106	3.1106	5.1628	4.7000	4.7000
H5	1.1130	2.2169	2.8427	2.5422		1.8010	2.5592	3.1274	3.8561	3.2037	2.6503
H6	1.1130	2.2169	2.8427	2.5422	1.8010		3.1274	2.5592	3.8561	2.6503	3.2037
H7	2.2064	1.1119	2.2078	3.1106	2.5592	3.1274		1.7938	2.5411	3.1310	2.5646
H8	2.2064	1.1119	2.2078	3.1106	3.1274	2.5592	1.7938		2.5411	2.5646	3.1310
H9	3.5600	2.2121	1.1086	5.1628	3.8561	3.8561	2.5411	2.5411		1.7979	1.7979
H10	2.8579	2.2208	1.1087	4.7000	3.2037	2.6503	3.1310	2.5646	1.7979		1.7985
H11	2.8579	2.2208	1.1087	4.7000	2.6503	3.2037	2.5646	3.1310	1.7979	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.529	C1	C2	H7	109.264
C1	C2	H8	109.264	C2	C1	Br4	112.519
C2	C1	H5	110.007	C2	C1	H6	110.007
C2	C3	H9	110.105	C2	C3	H10	110.772
C2	C3	H11	110.772	C3	C2	H7	109.580
C3	C2	H8	109.580	Br4	C1	H5	108.083
Br4	C1	H6	108.083	H5	C1	H6	108.009
H7	C2	H8	107.536	H9	C3	H10	108.355
H9	C3	H11	108.355	H10	C3	H11	108.403

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

using model chemistry: BLYP/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	-0.176
2	C	-0.124
3	C	-0.213
4	Br	-0.029
5	H	0.085
6	H	0.085
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.072
11	H	0.072

	x	y	z	Total
	0.887	1.254	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	3.630	1.306	0.000
y	1.306	4.216	0.000
z	0.000	0.000	2.463

<r²>	212.876
(<r²>)^1/2	14.590

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

using model chemistry: BLYP/STO-3G

States and conformations

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