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	hartrees
Energy at 0K	-2677.406526
Energy at 298.15K	-2677.417072
HF Energy	-2677.091580
Nuclear repulsion energy	232.860912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	2963	20.72
2	A'	3173	2956	21.12
3	A'	3132	2917	6.81
4	A'	3104	2892	17.90
5	A'	1614	1504	7.73
6	A'	1603	1493	2.33
7	A'	1579	1471	4.27
8	A'	1513	1410	7.40
9	A'	1445	1346	5.19
10	A'	1343	1251	38.39
11	A'	1162	1083	4.86
12	A'	1041	970	3.15
13	A'	926	863	6.88
14	A'	687	640	18.15
15	A'	318	296	1.42
16	A'	221	206	1.25
17	A"	3243	3021	12.15
18	A"	3180	2962	30.20
19	A"	3157	2941	2.56
20	A"	1611	1501	8.82
21	A"	1407	1311	0.00
22	A"	1327	1236	0.11
23	A"	1128	1051	2.04
24	A"	904	842	0.02
25	A"	779	726	5.99
26	A"	250	233	0.04
27	A"	119	111	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.857	0.000
C2	1.523	0.697	0.000
C3	2.206	2.087	0.000
Br4	-0.928	-0.919	0.000
H5	-0.346	1.377	0.890
H6	-0.346	1.377	-0.890
H7	1.828	0.130	0.882
H8	1.828	0.130	-0.882
H9	3.294	1.980	0.000
H10	1.917	2.658	-0.887
H11	1.917	2.658	0.887

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5312	2.5259	2.0039	1.0874	1.0874	2.1563	2.1563	3.4801	2.7755	2.7755
C2	1.5312		1.5487	2.9354	2.1789	2.1789	1.0927	1.0927	2.1869	2.1877	2.1877
C3	2.5259	1.5487		4.3425	2.7950	2.7950	2.1803	2.1803	1.0931	1.0938	1.0938
Br4	2.0039	2.9354	4.3425		2.5301	2.5301	3.0775	3.0775	5.1211	4.6553	4.6553
H5	1.0874	2.1789	2.7950	2.5301		1.7805	2.5066	3.0700	3.7958	3.1498	2.6005
H6	1.0874	2.1789	2.7950	2.5301	1.7805		3.0700	2.5066	3.7958	2.6005	3.1498
H7	2.1563	1.0927	2.1803	3.0775	2.5066	3.0700		1.7646	2.5203	3.0873	2.5300
H8	2.1563	1.0927	2.1803	3.0775	3.0700	2.5066	1.7646		2.5203	2.5300	3.0873
H9	3.4801	2.1869	1.0931	5.1211	3.7958	3.7958	2.5203	2.5203		1.7729	1.7729
H10	2.7755	2.1877	1.0938	4.6553	3.1498	2.6005	3.0873	2.5300	1.7729		1.7740
H11	2.7755	2.1877	1.0938	4.6553	2.6005	3.1498	2.5300	3.0873	1.7729	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.191	C1	C2	H7	109.394
C1	C2	H8	109.394	C2	C1	Br4	111.576
C2	C1	H5	111.506	C2	C1	H6	111.506
C2	C3	H9	110.557	C2	C3	H10	110.582
C2	C3	H11	110.582	C3	C2	H7	110.063
C3	C2	H8	110.063	Br4	C1	H5	106.032
Br4	C1	H6	106.032	H5	C1	H6	109.912
H7	C2	H8	107.693	H9	C3	H10	108.330
H9	C3	H11	108.330	H10	C3	H11	108.379

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

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