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	hartrees
Energy at 0K	-2688.130457
Energy at 298.15K	-2688.140919
HF Energy	-2687.573503
Nuclear repulsion energy	235.043699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	2996	28.67
2	A'	3127	2978	14.68
3	A'	3083	2936	9.96
4	A'	3064	2918	22.52
5	A'	1558	1484	5.14
6	A'	1544	1471	1.38
7	A'	1537	1463	1.97
8	A'	1466	1396	1.83
9	A'	1413	1346	6.29
10	A'	1286	1225	41.84
11	A'	1148	1094	1.59
12	A'	1078	1026	1.04
13	A'	931	886	7.02
14	A'	668	637	21.18
15	A'	316	301	1.79
16	A'	220	210	1.47
17	A"	3193	3041	11.47
18	A"	3141	2991	37.86
19	A"	3119	2971	0.05
20	A"	1549	1475	7.83
21	A"	1353	1288	0.01
22	A"	1280	1219	0.37
23	A"	1086	1034	1.99
24	A"	877	835	0.00
25	A"	759	723	3.42
26	A"	243	232	0.03
27	A"	116	111	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.849	0.000
C2	1.510	0.667	0.000
C3	2.229	2.021	0.000
Br4	-0.931	-0.892	0.000
H5	-0.354	1.372	0.892
H6	-0.354	1.372	-0.892
H7	1.801	0.082	0.881
H8	1.801	0.082	-0.881
H9	3.316	1.882	0.000
H10	1.965	2.610	-0.888
H11	1.965	2.610	0.888

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5212	2.5175	1.9748	1.0927	1.0927	2.1473	2.1473	3.4730	2.7836	2.7836
C2	1.5212		1.5320	2.8968	2.1832	2.1832	1.0974	1.0974	2.1760	2.1836	2.1836
C3	2.5175	1.5320		4.2972	2.8078	2.8078	2.1722	2.1722	1.0965	1.0977	1.0977
Br4	1.9748	2.8968	4.2972		2.5013	2.5013	3.0314	3.0314	5.0725	4.6302	4.6302
H5	1.0927	2.1832	2.8078	2.5013		1.7843	2.5119	3.0747	3.8108	3.1743	2.6283
H6	1.0927	2.1832	2.8078	2.5013	1.7843		3.0747	2.5119	3.8108	2.6283	3.1743
H7	2.1473	1.0974	2.1722	3.0314	2.5119	3.0747		1.7621	2.5120	3.0900	2.5336
H8	2.1473	1.0974	2.1722	3.0314	3.0747	2.5119	1.7621		2.5120	2.5336	3.0900
H9	3.4730	2.1760	1.0965	5.0725	3.8108	3.8108	2.5120	2.5120		1.7732	1.7732
H10	2.7836	2.1836	1.0977	4.6302	3.1743	2.6283	3.0900	2.5336	1.7732		1.7756
H11	2.7836	2.1836	1.0977	4.6302	2.6283	3.1743	2.5336	3.0900	1.7732	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.090	C1	C2	H7	109.105
C1	C2	H8	109.105	C2	C1	Br4	111.248
C2	C1	H5	112.237	C2	C1	H6	112.237
C2	C3	H9	110.669	C2	C3	H10	111.199
C2	C3	H11	111.199	C3	C2	H7	110.315
C3	C2	H8	110.315	Br4	C1	H5	105.627
Br4	C1	H6	105.627	H5	C1	H6	109.455
H7	C2	H8	106.803	H9	C3	H10	107.834
H9	C3	H11	107.834	H10	C3	H11	107.961

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

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

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