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	hartrees
Energy at 0K	-2692.821279
Energy at 298.15K	-2692.831674
HF Energy	-2692.821279
Nuclear repulsion energy	234.900183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2992	30.30
2	A'	3084	2983	12.27
3	A'	3039	2940	9.69
4	A'	3024	2926	23.90
5	A'	1510	1461	6.76
6	A'	1495	1446	1.10
7	A'	1485	1437	1.75
8	A'	1415	1369	1.88
9	A'	1362	1318	3.28
10	A'	1252	1212	41.64
11	A'	1111	1075	1.27
12	A'	1025	992	1.70
13	A'	901	872	8.82
14	A'	640	619	27.45
15	A'	304	294	2.02
16	A'	211	204	1.46
17	A"	3143	3041	7.59
18	A"	3088	2988	35.99
19	A"	3064	2964	0.03
20	A"	1499	1450	7.65
21	A"	1320	1277	0.10
22	A"	1242	1202	0.27
23	A"	1058	1024	1.38
24	A"	858	831	0.00
25	A"	748	724	3.56
26	A"	234	227	0.03
27	A"	113	109	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.844	0.000
C2	1.511	0.692	0.000
C3	2.207	2.056	0.000
Br4	-0.925	-0.906	0.000
H5	-0.360	1.359	0.886
H6	-0.360	1.359	-0.886
H7	1.814	0.117	0.876
H8	1.814	0.117	-0.876
H9	3.291	1.934	0.000
H10	1.939	2.640	-0.882
H11	1.939	2.640	0.882

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5184	2.5181	1.9801	1.0859	1.0859	2.1415	2.1415	3.4662	2.7862	2.7862
C2	1.5184		1.5319	2.9135	2.1744	2.1744	1.0906	1.0906	2.1703	2.1811	2.1811
C3	2.5181	1.5319		4.3115	2.8036	2.8036	2.1638	2.1638	1.0901	1.0913	1.0913
Br4	1.9801	2.9135	4.3115		2.4971	2.4971	3.0525	3.0525	5.0833	4.6432	4.6432
H5	1.0859	2.1744	2.8036	2.4971		1.7724	2.5030	3.0611	3.7999	3.1706	2.6317
H6	1.0859	2.1744	2.8036	2.4971	1.7724		3.0611	2.5030	3.7999	2.6317	3.1706
H7	2.1415	1.0906	2.1638	3.0525	2.5030	3.0611		1.7519	2.4997	3.0776	2.5261
H8	2.1415	1.0906	2.1638	3.0525	3.0611	2.5030	1.7519		2.4997	2.5261	3.0776
H9	3.4662	2.1703	1.0901	5.0833	3.7999	3.7999	2.4997	2.4997		1.7616	1.7616
H10	2.7862	2.1811	1.0913	4.6432	3.1706	2.6317	3.0776	2.5261	1.7616		1.7641
H11	2.7862	2.1811	1.0913	4.6432	2.6317	3.1706	2.5261	3.0776	1.7616	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.281	C1	C2	H7	109.234
C1	C2	H8	109.234	C2	C1	Br4	112.096
C2	C1	H5	112.146	C2	C1	H6	112.146
C2	C3	H9	110.601	C2	C3	H10	111.397
C2	C3	H11	111.397	C3	C2	H7	110.061
C3	C2	H8	110.061	Br4	C1	H5	105.309
Br4	C1	H6	105.309	H5	C1	H6	109.397
H7	C2	H8	106.861	H9	C3	H10	107.712
H9	C3	H11	107.712	H10	C3	H11	107.857

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

using model chemistry: B3LYP/aug-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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All results from a given calculation for CH3CH2CH2Br (n-propyl bromide)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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